Mercurial > repos > computational-metabolomics > metfrag
changeset 2:f151ee133612 draft default tip
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
| author | computational-metabolomics |
|---|---|
| date | Tue, 14 Jul 2020 07:41:53 -0400 |
| parents | 9ee2e2ceb2c9 |
| children | |
| files | metfrag.py metfrag.xml test-data/RP022611.tabular test-data/RP022611_all_adducts.tabular test-data/RP022611_all_col.tabular test-data/RP022611_suspect_default.txt test-data/metfrag_massbank.tabular test-data/metfrag_msp.tabular test-data/winter_pos.tabular |
| diffstat | 9 files changed, 1768 insertions(+), 1598 deletions(-) [+] |
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line diff
--- a/metfrag.py Thu Mar 19 06:04:18 2020 -0400 +++ b/metfrag.py Tue Jul 14 07:41:53 2020 -0400 @@ -1,6 +1,11 @@ from __future__ import absolute_import, print_function -import ConfigParser +try: + from configparser import ConfigParser +except ImportError as e: + print(e) + from ConfigParser import ConfigParser + import argparse import csv import glob @@ -14,137 +19,6 @@ import six -print(sys.version) - -parser = argparse.ArgumentParser() -parser.add_argument('--input_pth') -parser.add_argument('--result_pth', default='metfrag_result.csv') - -parser.add_argument('--temp_dir') -parser.add_argument('--polarity', default='pos') -parser.add_argument('--minMSMSpeaks', default=1) - -parser.add_argument('--MetFragDatabaseType', default='PubChem') -parser.add_argument('--LocalDatabasePath', default='') -parser.add_argument('--LocalMetChemDatabaseServerIp', default='') - -parser.add_argument('--DatabaseSearchRelativeMassDeviation', default=5) -parser.add_argument('--FragmentPeakMatchRelativeMassDeviation', default=10) -parser.add_argument('--FragmentPeakMatchAbsoluteMassDeviation', default=0.001) -parser.add_argument('--NumberThreads', default=1) -parser.add_argument('--UnconnectedCompoundFilter', action='store_true') -parser.add_argument('--IsotopeFilter', action='store_true') - -parser.add_argument('--FilterMinimumElements', default='') -parser.add_argument('--FilterMaximumElements', default='') -parser.add_argument('--FilterSmartsInclusionList', default='') -parser.add_argument('--FilterSmartsExclusionList', default='') -parser.add_argument('--FilterIncludedElements', default='') -parser.add_argument('--FilterExcludedElements', default='') -parser.add_argument('--FilterIncludedExclusiveElements', default='') - -parser.add_argument('--score_thrshld', default=0) -parser.add_argument('--pctexplpeak_thrshld', default=0) -parser.add_argument('--schema') -parser.add_argument('--cores_top_level', default=1) -parser.add_argument('--chunks', default=1) -parser.add_argument('--meta_select_col', default='name') -parser.add_argument('--skip_invalid_adducts', action='store_true') - -parser.add_argument('--ScoreSuspectLists', default='') -parser.add_argument('--MetFragScoreTypes', - default="FragmenterScore,OfflineMetFusionScore") -parser.add_argument('--MetFragScoreWeights', default="1.0,1.0") - -args = parser.parse_args() -print(args) - -config = ConfigParser.ConfigParser() -config.read( - os.path.join(os.path.dirname(os.path.abspath(__file__)), 'config.ini')) - -if os.stat(args.input_pth).st_size == 0: - print('Input file empty') - exit() - -# Create temporary working directory -if args.temp_dir: - wd = args.temp_dir -else: - wd = tempfile.mkdtemp() - -if os.path.exists(wd): - shutil.rmtree(wd) - os.makedirs(wd) -else: - os.makedirs(wd) - -###################################################################### -# Setup regular expressions for MSP parsing dictionary -###################################################################### -regex_msp = {} -regex_msp['name'] = [r'^Name(?:=|:)(.*)$'] -regex_msp['polarity'] = [r'^ion.*mode(?:=|:)(.*)$', - r'^ionization.*mode(?:=|:)(.*)$', - r'^polarity(?:=|:)(.*)$'] -regex_msp['precursor_mz'] = [r'^precursor.*m/z(?:=|:)\s*(\d*[.,]?\d*)$', - r'^precursor.*mz(?:=|:)\s*(\d*[.,]?\d*)$'] -regex_msp['precursor_type'] = [r'^precursor.*type(?:=|:)(.*)$', - r'^adduct(?:=|:)(.*)$', - r'^ADDUCTIONNAME(?:=|:)(.*)$'] -regex_msp['num_peaks'] = [r'^Num.*Peaks(?:=|:)\s*(\d*)$'] -regex_msp['msp'] = [r'^Name(?:=|:)(.*)$'] # Flag for standard MSP format - -regex_massbank = {} -regex_massbank['name'] = [r'^RECORD_TITLE:(.*)$'] -regex_massbank['polarity'] = [r'^AC\$MASS_SPECTROMETRY:\s+ION_MODE\s+(.*)$'] -regex_massbank['precursor_mz'] = [ - r'^MS\$FOCUSED_ION:\s+PRECURSOR_M/Z\s+(\d*[.,]?\d*)$'] -regex_massbank['precursor_type'] = [ - r'^MS\$FOCUSED_ION:\s+PRECURSOR_TYPE\s+(.*)$'] -regex_massbank['num_peaks'] = [r'^PK\$NUM_PEAK:\s+(\d*)'] -regex_massbank['cols'] = [r'^PK\$PEAK:\s+(.*)'] -regex_massbank['massbank'] = [ - r'^RECORD_TITLE:(.*)$'] # Flag for massbank format - -if args.schema == 'msp': - meta_regex = regex_msp -elif args.schema == 'massbank': - meta_regex = regex_massbank -elif args.schema == 'auto': - # If auto we just check for all the available paramter names and then - # determine if Massbank or MSP based on the name parameter - meta_regex = {} - meta_regex.update(regex_massbank) - meta_regex['name'].extend(regex_msp['name']) - meta_regex['polarity'].extend(regex_msp['polarity']) - meta_regex['precursor_mz'].extend(regex_msp['precursor_mz']) - meta_regex['precursor_type'].extend(regex_msp['precursor_type']) - meta_regex['num_peaks'].extend(regex_msp['num_peaks']) - meta_regex['msp'] = regex_msp['msp'] -else: - sys.exit("No schema selected") - -adduct_types = { - '[M+H]+': 1.007276, - '[M+NH4]+': 18.034374, - '[M+Na]+': 22.989218, - '[M+K]+': 38.963158, - '[M+CH3OH+H]+': 33.033489, - '[M+ACN+H]+': 42.033823, - '[M+ACN+Na]+': 64.015765, - '[M+2ACN+H]+': 83.06037, - '[M-H]-': -1.007276, - '[M+Cl]-': 34.969402, - '[M+HCOO]-': 44.99819, - '[M-H+HCOOH]-': 44.99819, - # same as above but different style of writing adduct - '[M+CH3COO]-': 59.01385, - '[M-H+CH3COOH]-': 59.01385 - # same as above but different style of writing adduct -} -inv_adduct_types = {int(round(v, 0)): k for k, v in adduct_types.iteritems()} - # function to extract the meta data using the regular expressions def parse_meta(meta_regex, meta_info=None): @@ -158,6 +32,70 @@ return meta_info +def get_meta_regex(schema): + ###################################################################### + # Setup regular expressions for MSP parsing dictionary + ###################################################################### + regex_msp = {} + regex_msp['name'] = [r'^Name(?:=|:)(.*)$'] + regex_msp['polarity'] = [r'^ion.*mode(?:=|:)(.*)$', + r'^ionization.*mode(?:=|:)(.*)$', + r'^polarity(?:=|:)(.*)$'] + regex_msp['precursor_mz'] = [r'^precursor.*m/z(?:=|:)\s*(\d*[.,]?\d*)$', + r'^precursor.*mz(?:=|:)\s*(\d*[.,]?\d*)$'] + regex_msp['precursor_type'] = [r'^precursor.*type(?:=|:)(.*)$', + r'^adduct(?:=|:)(.*)$', + r'^ADDUCTIONNAME(?:=|:)(.*)$'] + + regex_msp['retention_time'] = [r'^RETENTION.*TIME(?:=|:)\s*(.*)$', + r'^rt(?:=|:)\s*(.*)$', + r'^time(?:=|:)\s*(.*)$'] + # From example winter_pos.mspy from kristian + regex_msp['AlignmentID'] = [r'^AlignmentID(?:=|:)\s*(.*)$'] + + regex_msp['num_peaks'] = [r'^Num.*Peaks(?:=|:)\s*(\d*)$'] + regex_msp['msp'] = [r'^Name(?:=|:)(.*)$'] # Flag for standard MSP format + + regex_massbank = {} + regex_massbank['name'] = [r'^RECORD_TITLE:(.*)$'] + regex_massbank['polarity'] = [ + r'^AC\$MASS_SPECTROMETRY:\s+ION_MODE\s+(.*)$'] + regex_massbank['precursor_mz'] = [ + r'^MS\$FOCUSED_ION:\s+PRECURSOR_M/Z\s+(\d*[.,]?\d*)$'] + regex_massbank['precursor_type'] = [ + r'^MS\$FOCUSED_ION:\s+PRECURSOR_TYPE\s+(.*)$'] + regex_massbank['retention_time'] = [ + r'^AC\$CHROMATOGRAPHY:\s+RETENTION_TIME\s*(\d*\.?\d+).*'] + + regex_massbank['num_peaks'] = [r'^PK\$NUM_PEAK:\s+(\d*)'] + regex_massbank['cols'] = [r'^PK\$PEAK:\s+(.*)'] + regex_massbank['massbank'] = [ + r'^RECORD_TITLE:(.*)$'] # Flag for massbank format + + if schema == 'msp': + meta_regex = regex_msp + elif schema == 'massbank': + meta_regex = regex_massbank + elif schema == 'auto': + # If auto we just check for all the available paramter names and then + # determine if Massbank or MSP based on the name parameter + meta_regex = {} + meta_regex.update(regex_massbank) + meta_regex['name'].extend(regex_msp['name']) + meta_regex['polarity'].extend(regex_msp['polarity']) + meta_regex['precursor_mz'].extend(regex_msp['precursor_mz']) + meta_regex['precursor_type'].extend(regex_msp['precursor_type']) + meta_regex['num_peaks'].extend(regex_msp['num_peaks']) + meta_regex['retention_time'].extend(regex_msp['retention_time']) + meta_regex['AlignmentID'] = regex_msp['AlignmentID'] + meta_regex['msp'] = regex_msp['msp'] + + else: + sys.exit("No schema selected") + + return meta_regex + + ###################################################################### # Setup parameter dictionary ###################################################################### @@ -271,6 +209,8 @@ # record name (i.e. when using msPurity and we have the columns coded into # the name) or just the spectra index (spectrac)]. # Returns the parameters used and the command line call + meta_info = {k: v for k, v in meta_info.items() if k + not in ['msp', 'massbank', 'cols']} paramd = init_paramd(args) if args.meta_select_col == 'name': @@ -287,7 +227,7 @@ # extracted from the MSP paramd['additional_details'] = meta_info else: - # Just have and index of the spectra in the MSP file + # Just have an index of the spectra in the MSP file paramd['additional_details'] = {'spectra_idx': spectrac} paramd["SampleName"] = "{}_metfrag_result".format(spectrac) @@ -297,9 +237,15 @@ "{}_tmpspec.txt".format(spectrac)) # write spec file + with open(paramd["PeakListPath"], 'w') as outfile: + pls = '' for p in peaklist: outfile.write(p[0] + "\t" + p[1] + "\n") + pls = pls + '{}_{};'.format(p[0], p[1]) + + if args.output_cl: + peaklist_str = pls[:-1] # =============== Update param based on MSP metadata ====================== # Replace param details with details from MSP if required @@ -311,6 +257,8 @@ paramd["PrecursorIonMode"] = \ int(round(adduct_types[meta_info['precursor_type']], 0)) elif not args.skip_invalid_adducts: + inv_adduct_types = {int(round(v, 0)): k for k, v in + six.iteritems(adduct_types)} adduct = inv_adduct_types[int(paramd['PrecursorIonModeDefault'])] paramd["PrecursorIonMode"] = paramd['PrecursorIonModeDefault'] nm = float(meta_info['precursor_mz']) - paramd['nm_mass_diff_default'] @@ -318,7 +266,10 @@ print('Skipping {}'.format(paramd["SampleName"])) return '', '' - paramd['additional_details']['adduct'] = adduct + if not ('precursor_type' in paramd['additional_details'] or 'adduct' + in paramd['additional_details']): + paramd['additional_details']['adduct'] = adduct + paramd["NeutralPrecursorMass"] = nm # ============== Create CLI cmd for metfrag =============================== @@ -328,6 +279,10 @@ 'additional_details']: cmd += " {}={}".format(str(k), str(v)) + if args.output_cl: + cli_str = '{} PeakListString={}'.format(cmd, peaklist_str) + paramd['additional_details']['MetFragCLIString'] = cli_str + # ============== Run metfrag ============================================== # print(cmd) # Filter before process with a minimum number of MS/MS peaks @@ -343,178 +298,300 @@ return [os.system(cmd) for cmd in cmds] -###################################################################### -# Parse MSP file and run metfrag CLI -###################################################################### -# keep list of commands if performing in CLI in parallel -cmds = [] -# keep a dictionary of all params -paramds = {} -# keep count of spectra (for uid) -spectrac = 0 -# this dictionary will store the meta data results form the MSp file -meta_info = {} +if __name__ == "__main__": + print(sys.version) + + parser = argparse.ArgumentParser() + parser.add_argument('--input_pth') + parser.add_argument('--result_pth', default='metfrag_result.csv') + + parser.add_argument('--temp_dir') + parser.add_argument('--polarity', default='pos') + parser.add_argument('--minMSMSpeaks', default=1) + + parser.add_argument('--MetFragDatabaseType', default='PubChem') + parser.add_argument('--LocalDatabasePath', default='') + parser.add_argument('--LocalMetChemDatabaseServerIp', default='') + + parser.add_argument('--DatabaseSearchRelativeMassDeviation', default=5) + parser.add_argument('--FragmentPeakMatchRelativeMassDeviation', default=10) + parser.add_argument('--FragmentPeakMatchAbsoluteMassDeviation', + default=0.001) + parser.add_argument('--NumberThreads', default=1) + parser.add_argument('--UnconnectedCompoundFilter', action='store_true') + parser.add_argument('--IsotopeFilter', action='store_true') + + parser.add_argument('--FilterMinimumElements', default='') + parser.add_argument('--FilterMaximumElements', default='') + parser.add_argument('--FilterSmartsInclusionList', default='') + parser.add_argument('--FilterSmartsExclusionList', default='') + parser.add_argument('--FilterIncludedElements', default='') + parser.add_argument('--FilterExcludedElements', default='') + parser.add_argument('--FilterIncludedExclusiveElements', default='') -with open(args.input_pth, "r") as infile: - # number of lines for the peaks - pnumlines = 0 - # number of lines read for the peaks - plinesread = 0 - for line in infile: - line = line.strip() + parser.add_argument('--score_thrshld', default=0) + parser.add_argument('--pctexplpeak_thrshld', default=0) + parser.add_argument('--schema') + parser.add_argument('--cores_top_level', default=1) + parser.add_argument('--chunks', default=1) + parser.add_argument('--meta_select_col', default='name') + parser.add_argument('--skip_invalid_adducts', action='store_true') + parser.add_argument('--output_cl', action='store_true') - if pnumlines == 0: - # ============== Extract metadata from MSP ======================== - meta_info = parse_meta(meta_regex, meta_info) + parser.add_argument('--ScoreSuspectLists', default='') + parser.add_argument('--MetFragScoreTypes', + default="FragmenterScore,OfflineMetFusionScore") + parser.add_argument('--MetFragScoreWeights', default="1.0,1.0") + parser.add_argument('-a', '--adducts', action='append', nargs=1, + required=False, default=[], help='Adducts used') - if ('massbank' in meta_info and 'cols' in meta_info) or ( - 'msp' in meta_info and 'num_peaks' in meta_info): - pnumlines = int(meta_info['num_peaks']) - plinesread = 0 - peaklist = [] + args = parser.parse_args() + print(args) + config = ConfigParser() + config.read( + os.path.join(os.path.dirname(os.path.abspath(__file__)), 'config.ini')) - elif plinesread < pnumlines: - # ============== Extract peaks from MSP ========================== - # .split() will split on any empty space (i.e. tab and space) - line = tuple(line.split()) - # Keep only m/z and intensity, not relative intensity - save_line = tuple(line[0].split() + line[1].split()) - plinesread += 1 - peaklist.append(save_line) + if os.stat(args.input_pth).st_size == 0: + print('Input file empty') + exit() + + # Create temporary working directory + if args.temp_dir: + wd = args.temp_dir + else: + wd = tempfile.mkdtemp() - elif plinesread and plinesread == pnumlines: - # ======= Get sample name and additional details for output ======= - spectrac += 1 - paramd, cmd = run_metfrag(meta_info, peaklist, args, wd, spectrac, - adduct_types) + if os.path.exists(wd): + shutil.rmtree(wd) + os.makedirs(wd) + else: + os.makedirs(wd) - if paramd: - paramds[paramd["SampleName"]] = paramd - cmds.append(cmd) + meta_regex = get_meta_regex(args.schema) - meta_info = {} - pnumlines = 0 - plinesread = 0 - - # end of file. Check if there is a MSP spectra to run metfrag on still - if plinesread and plinesread == pnumlines: - - paramd, cmd = run_metfrag(meta_info, peaklist, args, wd, spectrac + 1, - adduct_types) + adduct_types = { + '[M+H]+': 1.007276, + '[M+NH4]+': 18.034374, + '[M+Na]+': 22.989218, + '[M+K]+': 38.963158, + '[M+CH3OH+H]+': 33.033489, + '[M+ACN+H]+': 42.033823, + '[M+ACN+Na]+': 64.015765, + '[M+2ACN+H]+': 83.06037, + '[M-H]-': -1.007276, + '[M+Cl]-': 34.969402, + '[M+HCOO]-': 44.99819, + '[M-H+HCOOH]-': 44.99819, + # same as above but different style of writing adduct + '[M+CH3COO]-': 59.01385, + '[M-H+CH3COOH]-': 59.01385 + # same as above but different style of writing adduct + } - if paramd: - paramds[paramd["SampleName"]] = paramd - cmds.append(cmd) + ###################################################################### + # Parse MSP file and run metfrag CLI + ###################################################################### + # keep list of commands if performing in CLI in parallel + cmds = [] + # keep a dictionary of all params + paramds = {} + # keep count of spectra (for uid) + spectrac = 0 + # this dictionary will store the meta data results form the MSp file + meta_info = {} -# Perform multiprocessing on command line call level -if int(args.cores_top_level) > 1: - cmds_chunks = [cmds[x:x + int(args.chunks)] for x in - list(range(0, len(cmds), int(args.chunks)))] - pool = multiprocessing.Pool(processes=int(args.cores_top_level)) - pool.map(work, cmds_chunks) - pool.close() - pool.join() + if args.adducts: + adducts_from_cli = [ + a[0].replace('__ob__', '[').replace('__cb__', ']') for a in + args.adducts + ] + else: + adducts_from_cli = [] -###################################################################### -# Concatenate and filter the output -###################################################################### -# outputs might have different headers. Need to get a list of all the -# headers before we start merging the files -# outfiles = [os.path.join(wd, f) for f in glob.glob(os.path.join(wd, -# "*_metfrag_result.csv"))] -outfiles = glob.glob(os.path.join(wd, "*_metfrag_result.csv")) + with open(args.input_pth, "r") as infile: + # number of lines for the peaks + pnumlines = 0 + # number of lines read for the peaks + plinesread = 0 + for line in infile: + line = line.strip() + + if pnumlines == 0: + # ============== Extract metadata from MSP ==================== + meta_info = parse_meta(meta_regex, meta_info) -if len(outfiles) == 0: - print('No results') - sys.exit() + if ('massbank' in meta_info and 'cols' in meta_info) or ( + 'msp' in meta_info and 'num_peaks' in meta_info): + pnumlines = int(meta_info['num_peaks']) + plinesread = 0 + peaklist = [] + + elif plinesread < pnumlines: + # ============== Extract peaks from MSP ======================= + # .split() will split on any empty space (i.e. tab and space) + line = tuple(line.split()) + # Keep only m/z and intensity, not relative intensity + save_line = tuple(line[0].split() + line[1].split()) + plinesread += 1 + peaklist.append(save_line) -headers = [] -c = 0 -for fn in outfiles: - with open(fn, 'r') as infile: - reader = csv.reader(infile) - if sys.version_info >= (3, 0): - headers.extend(next(reader)) - else: - headers.extend(reader.next()) - # check if file has any data rows - for i, row in enumerate(reader): - c += 1 - if i == 1: - break + elif plinesread and plinesread == pnumlines: + # =Get sample name and additional details for output and RUN == + if adducts_from_cli: + for adduct in adducts_from_cli: + spectrac += 1 + meta_info['precursor_type'] = adduct + paramd, cmd = run_metfrag(meta_info, peaklist, args, + wd, spectrac, adduct_types) + if paramd: + paramds[paramd["SampleName"]] = paramd + cmds.append(cmd) + else: + spectrac += 1 + paramd, cmd = run_metfrag(meta_info, peaklist, args, + wd, spectrac, adduct_types) + if paramd: + paramds[paramd["SampleName"]] = paramd + cmds.append(cmd) -# if no data rows (e.g. matches) then do not save an -# output and leave the program -if c == 0: - print('No results') - sys.exit() + meta_info = {} + pnumlines = 0 + plinesread = 0 + + # end of file. Check if there is a MSP spectra to run metfrag on + if plinesread and plinesread == pnumlines: -additional_detail_headers = ['sample_name'] -for k, paramd in six.iteritems(paramds): - additional_detail_headers = list(set( - additional_detail_headers + list(paramd['additional_details'].keys()))) - -# add inchikey if not already present (missing in metchem output) -if 'InChIKey' not in headers: - headers.append('InChIKey') - -headers = additional_detail_headers + sorted(list(set(headers))) + if adducts_from_cli: + for adduct in adducts_from_cli: + spectrac += 1 + meta_info['precursor_type'] = adduct + paramd, cmd = run_metfrag(meta_info, peaklist, args, + wd, spectrac, adduct_types) + if paramd: + paramds[paramd["SampleName"]] = paramd + cmds.append(cmd) + else: + spectrac += 1 + paramd, cmd = run_metfrag(meta_info, peaklist, args, + wd, spectrac, adduct_types) + if paramd: + paramds[paramd["SampleName"]] = paramd + cmds.append(cmd) -# Sort files nicely -outfiles.sort( - key=lambda s: int(re.match(r'^.*/(\d+)_metfrag_result.csv', s).group(1))) - -print(outfiles) + # Perform multiprocessing on command line call level + if int(args.cores_top_level) > 1: + cmds_chunks = [cmds[x:x + int(args.chunks)] for x in + list(range(0, len(cmds), int(args.chunks)))] + pool = multiprocessing.Pool(processes=int(args.cores_top_level)) + pool.map(work, cmds_chunks) + pool.close() + pool.join() -# merge outputs -with open(args.result_pth, 'a') as merged_outfile: - dwriter = csv.DictWriter(merged_outfile, fieldnames=headers, - delimiter='\t', quotechar='"') - dwriter.writeheader() + ###################################################################### + # Concatenate and filter the output + ###################################################################### + # outputs might have different headers. Need to get a list of all the + # headers before we start merging the files + # outfiles = [os.path.join(wd, f) for f in glob.glob(os.path.join(wd, + # "*_metfrag_result.csv"))] + outfiles = glob.glob(os.path.join(wd, "*_metfrag_result.csv")) + if len(outfiles) == 0: + print('No results') + sys.exit() + + headers = [] + c = 0 for fn in outfiles: + with open(fn, 'r') as infile: + reader = csv.reader(infile) + if sys.version_info >= (3, 0): + headers.extend(next(reader)) + else: + headers.extend(reader.next()) + # check if file has any data rows + for i, row in enumerate(reader): + c += 1 + if i == 1: + break - with open(fn) as infile: - reader = csv.DictReader(infile, delimiter=',', quotechar='"') - for line in reader: - bewrite = True - for key, value in line.items(): - # Filter when no MS/MS peak matched - if key == "ExplPeaks": - if float(args.pctexplpeak_thrshld) > 0 \ - and value and "NA" in value: - bewrite = False - # Filter with a score threshold - elif key == "Score": - if value and float(value) <= float(args.score_thrshld): + # if no data rows (e.g. matches) then do not save an + # output and leave the program + if c == 0: + print('No results') + sys.exit() + + additional_detail_headers = ['sample_name'] + for k, paramd in six.iteritems(paramds): + additional_detail_headers = list(set( + additional_detail_headers + list( + paramd['additional_details'].keys()))) + + # add inchikey if not already present (missing in metchem output) + if 'InChIKey' not in headers: + headers.append('InChIKey') + + additional_detail_headers = sorted(additional_detail_headers) + headers = additional_detail_headers + sorted(list(set(headers))) + + # Sort files nicely + outfiles.sort( + key=lambda s: int( + re.match(r'^.*/(\d+)_metfrag_result.csv', s).group(1))) + + print(outfiles) + + # merge outputs + with open(args.result_pth, 'a') as merged_outfile: + dwriter = csv.DictWriter(merged_outfile, fieldnames=headers, + delimiter='\t', quotechar='"') + dwriter.writeheader() + + for fn in outfiles: + with open(fn) as infile: + reader = csv.DictReader(infile, delimiter=',', quotechar='"') + for line in reader: + bewrite = True + for key, value in line.items(): + # Filter when no MS/MS peak matched + if key == "ExplPeaks": + if float(args.pctexplpeak_thrshld) > 0 \ + and value and "NA" in value: + bewrite = False + # Filter with a score threshold + elif key == "Score": + if value and float(value) <= float( + args.score_thrshld): + bewrite = False + elif key == "NoExplPeaks": + nbfindpeak = float(value) + elif key == "NumberPeaksUsed": + totpeaks = float(value) + # Filter with a relative number of peak matched + try: + pctexplpeak = nbfindpeak / totpeaks * 100 + except ZeroDivisionError: + bewrite = False + else: + if pctexplpeak < float(args.pctexplpeak_thrshld): bewrite = False - elif key == "NoExplPeaks": - nbfindpeak = float(value) - elif key == "NumberPeaksUsed": - totpeaks = float(value) - # Filter with a relative number of peak matched - try: - pctexplpeak = nbfindpeak / totpeaks * 100 - except ZeroDivisionError: - bewrite = False - else: - if pctexplpeak < float(args.pctexplpeak_thrshld): - bewrite = False + + # Write the line if it pass all filters + if bewrite: + bfn = os.path.basename(fn) + bfn = bfn.replace(".csv", "") + line['sample_name'] = paramds[bfn]['SampleName'] + ad = paramds[bfn]['additional_details'] - # Write the line if it pass all filters - if bewrite: - bfn = os.path.basename(fn) - bfn = bfn.replace(".csv", "") - line['sample_name'] = paramds[bfn]['SampleName'] - ad = paramds[bfn]['additional_details'] + if args.MetFragDatabaseType == "MetChem": + # for some reason the metchem database option does + # not report the full inchikey (at least in the + # Bham setup. This ensures we always get + # the fully inchikey + line['InChIKey'] = '{}-{}-{}'.format( + line['InChIKey1'], + line['InChIKey2'], + line['InChIKey3']) - if args.MetFragDatabaseType == "MetChem": - # for some reason the metchem database option does - # not report the full inchikey (at least in the Bham - # setup. This ensures we always get the fully inchikey - line['InChIKey'] = '{}-{}-{}'.format(line['InChIKey1'], - line['InChIKey2'], - line['InChIKey3']) - - line.update(ad) - dwriter.writerow(line) + line.update(ad) + dwriter.writerow(line)
--- a/metfrag.xml Thu Mar 19 06:04:18 2020 -0400 +++ b/metfrag.xml Tue Jul 14 07:41:53 2020 -0400 @@ -1,4 +1,4 @@ -<tool id="metfrag" name="MetFrag" version="2.4.5+galaxy2" profile="18.01"> +<tool id="metfrag" name="MetFrag" version="2.4.5+galaxy3" profile="18.01"> <description> in silico fragmentor for compound annotation of mass spectrometry fragmentation spectra </description> @@ -51,6 +51,8 @@ --minMSMSpeaks $minMSMSpeaks --schema $schema + $output_cl + $PreProcessFilter.UnconnectedCompoundFilter $PreProcessFilter.IsotopeFilter @@ -62,6 +64,28 @@ --FilterExcludedElements '$PreProcessFilter.FilterExcludedElements' --FilterIncludedExclusiveElements '$PreProcessFilter.FilterIncludedExclusiveElements' + #if $adducts_cond.adducts_selector == 'select': + #for $a in $adducts_cond.adducts + --adducts $a + #end for + #elif $adducts_cond.adducts_selector == 'all': + #if $polarity == 'pos': + --adducts [M+H]+ + --adducts [M+NH4]+ + --adducts [M+Na]+ + --adducts [M+K]+ + --adducts [M+CH3OH+H]+ + --adducts [M+ACN+H]+ + --adducts [M+ACN+Na]+ + --adducts [M+2ACN+H]+ + #elif $polarity == 'neg': + --adducts [M-H]- + --adducts [M+Cl]- + --adducts [M+HCOO]- + --adducts [M+CH3COO]- + #end if + #end if + $skip_invalid_adducts --score_thrshld $PostProcessFilter.score_thrshld --pctexplpeak_thrshld $PostProcessFilter.pctexplpeak_thrshld @@ -101,6 +125,7 @@ <option value="pos" selected="true">Positive</option> <option value="neg">Negative</option> </param> + <param argument="--schema" type="select" label="Schema" help="The schema used for the MSP file (auto will try automatically determine the schema)"> <option value="auto" selected="True">Auto</option> @@ -110,12 +135,12 @@ <param argument="--meta_select_col" type="select" label="Choose how additional metadata columns are extracted" help="The MetFrag output can have additional meta data columns added, these can be either extracted - from all MSP parameters or from the 'Name' and 'RECORD_TITLE' MSP parameter. Additionally, columns + from the MSP parameters or from the 'Name' and 'RECORD_TITLE' MSP parameter. Additionally, columns can be added from the 'Name' or 'RECORD_TITLE' parameter by splitting on | and : e.g. 'MZ:100.2 | RT:20 | xcms_grp_id:1' would create MZ,RT and xcms_grp_id columns"> - <option value="name" selected="true">Extra metadata columns from the Name or RECORD_TITLE</option> + <option value="name" >Extra metadata columns from the Name or RECORD_TITLE</option> <option value="name_split">Extra metadata columns from the Name or RECORD_TITLE (each column is split on "|" and ":" ) </option> - <option value="all">Extra metadata columns from all MSP parameters</option> + <option value="all" selected="true">Extra metadata columns from MSP parameters</option> </param> <conditional name="suspectlist"> <param name="suspectselector" type="select" label="Suspect list" @@ -143,12 +168,47 @@ <expand macro="metfrag_scoring" suspectlistscore="False" weights="1.0,1.0"/> </when> </conditional> - <param argument="--minMSMSpeaks" type="integer" label="Minimum number of MS/MS peaks" value="0"/> + + <conditional name="adducts_cond"> + <param name="adducts_selector" type="select" label="How to handle adducts" + help="Choose whether to include a suspect list"> + <option value="msp" selected="True">Use adducts defined in MSP file</option> + <option value="select" >Select from list</option> + <option value="all" >Use all available adducts for either pos or neg ionisation mode</option> + </param> + <when value="msp"> + </when> + <when value="select"> + <param argument="--adducts" label="Select adducts" type="select" help="" multiple="true" display="checkboxes"> + <option value="[M+H]+" selected="True">[M+H]+ 1.007276</option> + <option value="[M+NH4]+">[M+NH4]+ 18.034374</option> + <option value="[M+Na]+">[M+Na]+ 22.989218</option> + <option value="[M+K]+">[M+K]+ 38.963158</option> + <option value="[M+CH3OH+H]+">[M+CH3OH+H]+ 33.033489</option> + <option value="[M+ACN+H]+">[M+ACN+H]+ 42.033823</option> + <option value="[M+ACN+Na]+">[M+ACN+Na]+ 64.015765</option> + <option value="[M+2ACN+H]+">[M+2ACN+H]+ 83.06037</option> + <option value="[M-H]-" >[M-H]- -1.007276</option> + <option value="[M+Cl]-">[M+Cl]- 34.969402</option> + <option value="[M+HCOO]-">[M+HCOO]- 44.99819</option> + <option value="[M+CH3COO]-">[M+CH3COO]- 59.01385</option> + </param> + </when> + <when value="all"> + </when> + </conditional> + <param argument="--skip_invalid_adducts" type="boolean" label="Skip invalid or undefined adduct types?" truevalue="--skip_invalid_adducts" falsevalue="" checked="true" help="If no adduct type is provided within the MSP file or if the adduct type is not usable with MetFrag, set to 'yes' if these spectra should be skipped or 'no' if the default of [M+H]+ for pos data or [M-H]- for neg data should be used"/> + + <param argument="minMSMSpeaks" type="integer" label="Minimum number of MS/MS peaks" value="0"/> + <param argument="--output_cl" type="boolean" checked="true" + truevalue="--output_cl" falsevalue="" + label="Output the MetFrag command line call" help="This will output all the parameters used + for each MetFrag command line call (including the fragment peaks)"/> <section name="PreProcessFilter" title="PreProcessing filters" expanded="False"> <param argument="--UnconnectedCompoundFilter" type="boolean" checked="false" truevalue="--UnconnectedCompoundFilter" falsevalue="" @@ -213,6 +273,8 @@ <param name="MetFragDatabaseType" value="PubChem"/> <param name="MetFragDatabaseType" value="LocalCSV"/> <param name="LocalDatabasePath" value="demo_db.csv"/> + <param name="meta_select_col" value="name"/> + <param name="output_cl" value="false"/> <output name="results" file="metfrag_massbank.tabular"/> </test> <test> @@ -224,6 +286,8 @@ <param name="MetFragDatabaseType" value="LocalCSV"/> <param name="LocalDatabasePath" value="demo_db.csv"/> <output name="results" file="metfrag_msp.tabular"/> + <param name="meta_select_col" value="name"/> + <param name="output_cl" value="false"/> </test> <test> <!-- Test PubChem API with "winter" dataset --> @@ -239,6 +303,8 @@ <param name="input" value="RP022611.txt"/> <param name="MetFragDatabaseType" value="LocalCSV"/> <param name="LocalDatabasePath" value="demo_db.csv"/> + <param name="meta_select_col" value="name"/> + <param name="output_cl" value="false"/> <output name="results" file="RP022611.tabular"/> </test> <test> @@ -247,7 +313,7 @@ <param name="schema" value="massbank"/> <param name="MetFragDatabaseType" value="LocalCSV"/> <param name="LocalDatabasePath" value="demo_db.csv"/> - <param name="meta_select_col" value="all"/> + <param name="output_cl" value="false"/> <output name="results" file="RP022611_all_col.tabular"/> </test> <test> @@ -260,14 +326,34 @@ <param name="includesuspects_default_bool" value="true"/> </conditional> </conditional> + <param name="meta_select_col" value="name"/> + <param name="output_cl" value="false"/> <output name="results" file="RP022611_suspect_default.txt"/> </test> <test> <!-- Test invalid adduct --> <param name="input" value="invalid_adduct.msp"/> <param name="skip_invalid_adducts" value="true"/> + <param name="meta_select_col" value="name"/> + <param name="output_cl" value="false"/> <output name="results" file="invalid_adduct_result.txt" ftype="tabular"/> </test> + <test> + <!-- Test all adducts--> + <param name="input" value="RP022611.txt"/> + <param name="schema" value="massbank"/> + <param name="polarity" value="neg"/> + <param name="skip_invalid_adducts" value="false"/> + <param name="MetFragDatabaseType" value="PubChem"/> + <param name="MetFragDatabaseType" value="LocalCSV"/> + <param name="LocalDatabasePath" value="demo_db.csv"/> + <param name="meta_select_col" value="name"/> + <param name="output_cl" value="false"/> + <output name="results" file="RP022611_all_adducts.tabular"/> + <conditional name="adducts_cond"> + <param name="adducts_selector" value="all"/> + </conditional> + </test> </tests> <help> -------
--- a/test-data/RP022611.tabular Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/RP022611.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -1,2 +1,2 @@ adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/RP022611_all_adducts.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -0,0 +1,2 @@ +adduct name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0
--- a/test-data/RP022611_all_col.tabular Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/RP022611_all_col.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -1,2 +1,2 @@ -polarity adduct massbank name cols num_peaks sample_name precursor_type precursor_mz ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score -NEGATIVE [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- m/z int. rel.int. 5 1_metfrag_result [M-H]- 179.0561 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0 +name num_peaks polarity precursor_mz precursor_type retention_time sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score +D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 5 NEGATIVE 179.0561 [M-H]- 0.604 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0
--- a/test-data/RP022611_suspect_default.txt Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/RP022611_suspect_default.txt Tue Jul 14 07:41:53 2020 -0400 @@ -1,1328 +1,1330 @@ adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score SuspectListScore XlogP3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 6-(hydroxymethyl)oxane-2,3,4,5-tetrol 206 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N WQZGKKKJIJFFOK UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6036 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N WQZGKKKJIJFFOK SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 18950 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N WQZGKKKJIJFFOK QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 64689 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 79025 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N WQZGKKKJIJFFOK DVKNGEFBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 81696 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-URLGYRAOSA-N WQZGKKKJIJFFOK URLGYRAOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 185698 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-PQMKYFCFSA-N WQZGKKKJIJFFOK PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439353 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-FPRJBGLDSA-N WQZGKKKJIJFFOK FPRJBGLDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439357 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-PHYPRBDBSA-N WQZGKKKJIJFFOK PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439507 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N WQZGKKKJIJFFOK IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439583 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-SXUWKVJYSA-N WQZGKKKJIJFFOK SXUWKVJYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-RWOPYEJCSA-N WQZGKKKJIJFFOK RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441032 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-RSVSWTKNSA-N WQZGKKKJIJFFOK RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441033 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-CBPJZXOFSA-N WQZGKKKJIJFFOK CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441034 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-YIDFTEPTSA-N WQZGKKKJIJFFOK YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441035 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-WHZQZERISA-N WQZGKKKJIJFFOK WHZQZERISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 444314 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-BYIBVSMXSA-N WQZGKKKJIJFFOK BYIBVSMXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 448388 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 WQZGKKKJIJFFOK-QZABAPFNSA-N WQZGKKKJIJFFOK QZABAPFNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 448702 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-DGPNFKTASA-N WQZGKKKJIJFFOK DGPNFKTASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 452245 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-RKNWGUTHSA-N WQZGKKKJIJFFOK RKNWGUTHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 455147 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-QZGCUHCDSA-N WQZGKKKJIJFFOK QZGCUHCDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 657055 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6-/m1/s1 WQZGKKKJIJFFOK-QWSIUFBOSA-N WQZGKKKJIJFFOK QWSIUFBOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 1549080 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-YJRYQGEOSA-N WQZGKKKJIJFFOK YJRYQGEOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 2724488 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZZWDRFIYSA-N WQZGKKKJIJFFOK ZZWDRFIYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 3000450 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-LQXYORSDSA-N WQZGKKKJIJFFOK LQXYORSDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 3034742 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-UKFBFLRUSA-N WQZGKKKJIJFFOK UKFBFLRUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 5319264 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-QBFJYBIGSA-N WQZGKKKJIJFFOK QBFJYBIGSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6102790 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 WQZGKKKJIJFFOK-AIECOIEWSA-N WQZGKKKJIJFFOK AIECOIEWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6321330 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-JFNONXLTSA-N WQZGKKKJIJFFOK JFNONXLTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6323336 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-ZSNZIGRDSA-N WQZGKKKJIJFFOK ZSNZIGRDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6400264 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-IHVYINHVSA-N WQZGKKKJIJFFOK IHVYINHVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6560213 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-GKFJPSPNSA-N WQZGKKKJIJFFOK GKFJPSPNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971003 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-MDMQIMBFSA-N WQZGKKKJIJFFOK MDMQIMBFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971007 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 WQZGKKKJIJFFOK-KGJVWPDLSA-N WQZGKKKJIJFFOK KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971016 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-HGVZOGFYSA-N WQZGKKKJIJFFOK HGVZOGFYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971096 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-XKTQNOIPSA-N WQZGKKKJIJFFOK XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971097 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-FQJSGBEDSA-N WQZGKKKJIJFFOK FQJSGBEDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971098 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-GNFDWLABSA-N WQZGKKKJIJFFOK GNFDWLABSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6992021 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-DSOBHZJASA-N WQZGKKKJIJFFOK DSOBHZJASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6992084 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1 WQZGKKKJIJFFOK-QYESYBIKSA-N WQZGKKKJIJFFOK QYESYBIKSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7018164 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-FDROIEKHSA-N WQZGKKKJIJFFOK FDROIEKHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7043897 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-BSQWINAVSA-N WQZGKKKJIJFFOK BSQWINAVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7044038 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-RXRWUWDJSA-N WQZGKKKJIJFFOK RXRWUWDJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7098663 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-TVIMKVIFSA-N WQZGKKKJIJFFOK TVIMKVIFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7098664 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-RDQKPOQOSA-N WQZGKKKJIJFFOK RDQKPOQOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7157007 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-YDMGZANHSA-N WQZGKKKJIJFFOK YDMGZANHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 10130220 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-QRXFDPRISA-N WQZGKKKJIJFFOK QRXFDPRISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 10219674 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-VSOAQEOCSA-N WQZGKKKJIJFFOK VSOAQEOCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11019447 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-CGDLOXFJSA-N WQZGKKKJIJFFOK CGDLOXFJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11030410 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-ZNVMLXAYSA-N WQZGKKKJIJFFOK ZNVMLXAYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11651921 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-RUTHBDMASA-N WQZGKKKJIJFFOK RUTHBDMASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11970126 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-VQKPLBBXSA-N WQZGKKKJIJFFOK VQKPLBBXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12003287 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-DHVFOXMCSA-N WQZGKKKJIJFFOK DHVFOXMCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285862 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-ZMCJYFDISA-N WQZGKKKJIJFFOK ZMCJYFDISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285863 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-WLLFSWDISA-N WQZGKKKJIJFFOK WLLFSWDISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285868 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6-/m0/s1 WQZGKKKJIJFFOK-LHWNDFAXSA-N WQZGKKKJIJFFOK LHWNDFAXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285869 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6-/m0/s1 WQZGKKKJIJFFOK-VWILEDGWSA-N WQZGKKKJIJFFOK VWILEDGWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285879 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-HOWGCPQDSA-N WQZGKKKJIJFFOK HOWGCPQDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 16219580 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-AAILESKZSA-N WQZGKKKJIJFFOK AAILESKZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 21355827 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-MNQXGKBZSA-N WQZGKKKJIJFFOK MNQXGKBZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 22825318 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-SQHQMROCSA-N WQZGKKKJIJFFOK SQHQMROCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 23424086 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6+/m1/s1 WQZGKKKJIJFFOK-RERYJRLYSA-N WQZGKKKJIJFFOK RERYJRLYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802149 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6+/m0/s1 WQZGKKKJIJFFOK-NNGXUUBWSA-N WQZGKKKJIJFFOK NNGXUUBWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802163 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6+/m1/s1 WQZGKKKJIJFFOK-PRPIVIPDSA-N WQZGKKKJIJFFOK PRPIVIPDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802281 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6-/m1/s1 WQZGKKKJIJFFOK-PONXHQQXSA-N WQZGKKKJIJFFOK PONXHQQXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24892722 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 WQZGKKKJIJFFOK-KNZZERQRSA-N WQZGKKKJIJFFOK KNZZERQRSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 42626680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-CJDMGZMPSA-N WQZGKKKJIJFFOK CJDMGZMPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 44328781 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6+/m1/s1 WQZGKKKJIJFFOK-KYKSVUQTSA-N WQZGKKKJIJFFOK KYKSVUQTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 44328785 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-OOMLUFPTSA-N WQZGKKKJIJFFOK OOMLUFPTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 46780441 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-DLABPRKASA-N WQZGKKKJIJFFOK DLABPRKASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 46897877 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6+/m1/s1 WQZGKKKJIJFFOK-JPRIQSOUSA-N WQZGKKKJIJFFOK JPRIQSOUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 50939543 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-CQGHMCOMSA-N WQZGKKKJIJFFOK CQGHMCOMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 51340651 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6+/m0/s1 WQZGKKKJIJFFOK-DLGJCNIVSA-N WQZGKKKJIJFFOK DLGJCNIVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 54445182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-QBVPYQBTSA-N WQZGKKKJIJFFOK QBVPYQBTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57197748 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-CWNAXSOCSA-N WQZGKKKJIJFFOK CWNAXSOCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57288387 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-JTXZBJEUSA-N WQZGKKKJIJFFOK JTXZBJEUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57483528 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-WJKXPPNPSA-N WQZGKKKJIJFFOK WJKXPPNPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57691826 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-SHEBHEFLSA-N WQZGKKKJIJFFOK SHEBHEFLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57973135 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-FSYDCIOZSA-N WQZGKKKJIJFFOK FSYDCIOZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265153 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-KDQFUJBMSA-N WQZGKKKJIJFFOK KDQFUJBMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265160 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6-/m0/s1 WQZGKKKJIJFFOK-NIHZUXLUSA-N WQZGKKKJIJFFOK NIHZUXLUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265166 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6+/m1/s1 WQZGKKKJIJFFOK-SADXIQTQSA-N WQZGKKKJIJFFOK SADXIQTQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265178 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6-/m0/s1 WQZGKKKJIJFFOK-RRQSDHDTSA-N WQZGKKKJIJFFOK RRQSDHDTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265190 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6+/m0/s1 WQZGKKKJIJFFOK-PVAGWHCHSA-N WQZGKKKJIJFFOK PVAGWHCHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265196 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6-/m1/s1 WQZGKKKJIJFFOK-AMXSVAROSA-N WQZGKKKJIJFFOK AMXSVAROSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58300638 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6-/m0/s1 WQZGKKKJIJFFOK-DTUOTYQVSA-N WQZGKKKJIJFFOK DTUOTYQVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58594768 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m0/s1 WQZGKKKJIJFFOK-WLQJOSRKSA-N WQZGKKKJIJFFOK WLQJOSRKSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58595959 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-HPMMZZLJSA-N WQZGKKKJIJFFOK HPMMZZLJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58618581 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-ZZRYAAOLSA-N WQZGKKKJIJFFOK ZZRYAAOLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58969552 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-BXPUDQMHSA-N WQZGKKKJIJFFOK BXPUDQMHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59034276 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6+/m0/s1 WQZGKKKJIJFFOK-ZRQRGZIASA-N WQZGKKKJIJFFOK ZRQRGZIASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59036328 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-XKOXVXMFSA-N WQZGKKKJIJFFOK XKOXVXMFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59040622 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6+/m0/s1 WQZGKKKJIJFFOK-RONUKJSZSA-N WQZGKKKJIJFFOK RONUKJSZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59083882 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m0/s1 WQZGKKKJIJFFOK-UZJJNQGWSA-N WQZGKKKJIJFFOK UZJJNQGWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59105109 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-FSQJTOPWSA-N WQZGKKKJIJFFOK FSQJTOPWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59146659 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-CYIBZDSHSA-N WQZGKKKJIJFFOK CYIBZDSHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59383280 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZNUJPQJNSA-N WQZGKKKJIJFFOK ZNUJPQJNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59445439 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6?/m1/s1 WQZGKKKJIJFFOK-JNIHGJSFSA-N WQZGKKKJIJFFOK JNIHGJSFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59886072 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-ULSIHODXSA-N WQZGKKKJIJFFOK ULSIHODXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59965103 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6+/m0/s1 WQZGKKKJIJFFOK-BWQZKHCESA-N WQZGKKKJIJFFOK BWQZKHCESA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 60052896 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-ZUEQSLHLSA-N WQZGKKKJIJFFOK ZUEQSLHLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 60078648 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-DOGODKFUSA-N WQZGKKKJIJFFOK DOGODKFUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 66629908 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-MABNUZFQSA-N WQZGKKKJIJFFOK MABNUZFQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67518639 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-NFKCNOQISA-N WQZGKKKJIJFFOK NFKCNOQISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67615000 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-UDGFGKMYSA-N WQZGKKKJIJFFOK UDGFGKMYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67615455 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-SPZCMYQFSA-N WQZGKKKJIJFFOK SPZCMYQFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67641738 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-DTTIRJDISA-N WQZGKKKJIJFFOK DTTIRJDISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67938791 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-DIHCEYMBSA-N WQZGKKKJIJFFOK DIHCEYMBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67944215 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-AGPGYFGTSA-N WQZGKKKJIJFFOK AGPGYFGTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67944290 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-UVXFQJJISA-N WQZGKKKJIJFFOK UVXFQJJISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67950444 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-VXXYDKAOSA-N WQZGKKKJIJFFOK VXXYDKAOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 68167579 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-RCSKTBSMSA-N WQZGKKKJIJFFOK RCSKTBSMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 68324677 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZHRPZNFJSA-N WQZGKKKJIJFFOK ZHRPZNFJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 68334110 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-CDWCLROHSA-N WQZGKKKJIJFFOK CDWCLROHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 69528681 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-UWWPDOAWSA-N WQZGKKKJIJFFOK UWWPDOAWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 70443535 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-BKAHITNQSA-N WQZGKKKJIJFFOK BKAHITNQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 70543261 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-LPMQCSPOSA-N WQZGKKKJIJFFOK LPMQCSPOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 71317182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m1/s1 WQZGKKKJIJFFOK-ATJJXCEKSA-N WQZGKKKJIJFFOK ATJJXCEKSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 75357255 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m0/s1 WQZGKKKJIJFFOK-ZVGIEJTISA-N WQZGKKKJIJFFOK ZVGIEJTISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 86278404 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-MCPPVLNHSA-N WQZGKKKJIJFFOK MCPPVLNHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 88974141 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6?/m1/s1 WQZGKKKJIJFFOK-CMTIFBIWSA-N WQZGKKKJIJFFOK CMTIFBIWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89000581 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6-/m1/s1 WQZGKKKJIJFFOK-VCTJCEEESA-N WQZGKKKJIJFFOK VCTJCEEESA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89200515 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-AOHHLDIBSA-N WQZGKKKJIJFFOK AOHHLDIBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89332529 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-BPZYSUPHSA-N WQZGKKKJIJFFOK BPZYSUPHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89374440 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m0/s1 WQZGKKKJIJFFOK-GKRJETNYSA-N WQZGKKKJIJFFOK GKRJETNYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89424182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6+/m1/s1 WQZGKKKJIJFFOK-CQJHRQODSA-N WQZGKKKJIJFFOK CQJHRQODSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89742272 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6?/m0/s1 WQZGKKKJIJFFOK-XFTRLBCNSA-N WQZGKKKJIJFFOK XFTRLBCNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90057933 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-NPGRKEFMSA-N WQZGKKKJIJFFOK NPGRKEFMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90159939 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-DXXHDWLVSA-N WQZGKKKJIJFFOK DXXHDWLVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90346255 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-YUDLVWPHSA-N WQZGKKKJIJFFOK YUDLVWPHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90781811 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-YUPKOCPMSA-N WQZGKKKJIJFFOK YUPKOCPMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90895196 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-DXQLJALPSA-N WQZGKKKJIJFFOK DXQLJALPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 91057721 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-MIVSUZDFSA-N WQZGKKKJIJFFOK MIVSUZDFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 117633116 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6-/m0/s1 WQZGKKKJIJFFOK-GQNBSWLHSA-N WQZGKKKJIJFFOK GQNBSWLHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 117768413 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-WEQWMYSDSA-N WQZGKKKJIJFFOK WEQWMYSDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 117938207 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-VAKCHCAXSA-N WQZGKKKJIJFFOK VAKCHCAXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 118924468 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6?/m1/s1 WQZGKKKJIJFFOK-CEBZSESTSA-N WQZGKKKJIJFFOK CEBZSESTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 122522140 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-CMDJPFJESA-N WQZGKKKJIJFFOK CMDJPFJESA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 126704391 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-ZVXKLMNQSA-N WQZGKKKJIJFFOK ZVXKLMNQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 131706405 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-SGFRWAOMSA-N WQZGKKKJIJFFOK SGFRWAOMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 131842051 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-COOOUOMPSA-N WQZGKKKJIJFFOK COOOUOMPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 131966764 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6+/m0/s1 WQZGKKKJIJFFOK-QJPFHZKDSA-N WQZGKKKJIJFFOK QJPFHZKDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 134695353 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6?/m1/s1 WQZGKKKJIJFFOK-MXPGDBPBSA-N WQZGKKKJIJFFOK MXPGDBPBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 134860471 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-WEZQSMRSSA-N WQZGKKKJIJFFOK WEZQSMRSSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 142119910 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-KBXJYLTFSA-N WQZGKKKJIJFFOK KBXJYLTFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 2-(hydroxymethyl)oxane-2,3,4,5-tetrol 3426 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N LKDRXBCSQODPBY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C(C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 24310 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 LKDRXBCSQODPBY-ARQDHWQXSA-N LKDRXBCSQODPBY ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439192 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N LKDRXBCSQODPBY AMVSKUEXSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439304 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 LKDRXBCSQODPBY-IANNHFEVSA-N LKDRXBCSQODPBY IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439312 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N LKDRXBCSQODPBY OEXCPVAWSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 440545 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 LKDRXBCSQODPBY-ZXXMMSQZSA-N LKDRXBCSQODPBY ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 441036 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LKDRXBCSQODPBY-JDJSBBGDSA-N LKDRXBCSQODPBY JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 441484 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 LKDRXBCSQODPBY-BGPJRJDNSA-N LKDRXBCSQODPBY BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 2723872 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 2724552 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 LKDRXBCSQODPBY-VANKVMQKSA-N LKDRXBCSQODPBY VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 5317407 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LKDRXBCSQODPBY-KVTDHHQDSA-N LKDRXBCSQODPBY KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 5321401 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5-,6-/m1/s1 LKDRXBCSQODPBY-YMFWUOAHSA-N LKDRXBCSQODPBY YMFWUOAHSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6432703 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 LKDRXBCSQODPBY-AZGQCCRYSA-N LKDRXBCSQODPBY AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6915737 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 LKDRXBCSQODPBY-SLPGGIOYSA-N LKDRXBCSQODPBY SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971020 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LKDRXBCSQODPBY-JGWLITMVSA-N LKDRXBCSQODPBY JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971021 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 LKDRXBCSQODPBY-MOJAZDJTSA-N LKDRXBCSQODPBY MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971099 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 LKDRXBCSQODPBY-BXKVDMCESA-N LKDRXBCSQODPBY BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6992107 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 LKDRXBCSQODPBY-FSIIMWSLSA-N LKDRXBCSQODPBY FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10130221 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 LKDRXBCSQODPBY-KAZBKCHUSA-N LKDRXBCSQODPBY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10130228 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 LKDRXBCSQODPBY-NNXAEHONSA-N LKDRXBCSQODPBY NNXAEHONSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10154314 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 LKDRXBCSQODPBY-UNTFVMJOSA-N LKDRXBCSQODPBY UNTFVMJOSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10176372 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 LKDRXBCSQODPBY-KCDKBNATSA-N LKDRXBCSQODPBY KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 11355843 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 LKDRXBCSQODPBY-NSHGFSBMSA-N LKDRXBCSQODPBY NSHGFSBMSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 14408225 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 LKDRXBCSQODPBY-DPYQTVNSSA-N LKDRXBCSQODPBY DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 15559359 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m0/s1 LKDRXBCSQODPBY-JMSAOHGTSA-N LKDRXBCSQODPBY JMSAOHGTSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 22814148 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m1/s1 LKDRXBCSQODPBY-GQNXIQCSSA-N LKDRXBCSQODPBY GQNXIQCSSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802515 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 LKDRXBCSQODPBY-YTCQNVEASA-N LKDRXBCSQODPBY YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 45039313 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 LKDRXBCSQODPBY-WGDKFINWSA-N LKDRXBCSQODPBY WGDKFINWSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 51340644 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m1/s1 LKDRXBCSQODPBY-CERMHHMHSA-N LKDRXBCSQODPBY CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 51340682 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 LKDRXBCSQODPBY-HPASCFBVSA-N LKDRXBCSQODPBY HPASCFBVSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 57745769 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m0/s1 LKDRXBCSQODPBY-CHJPALPBSA-N LKDRXBCSQODPBY CHJPALPBSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 59575442 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m0/s1 LKDRXBCSQODPBY-KIFFQIORSA-N LKDRXBCSQODPBY KIFFQIORSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 59875236 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6?/m0/s1 LKDRXBCSQODPBY-ALMVMMGASA-N LKDRXBCSQODPBY ALMVMMGASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H](C(C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 71751872 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m0/s1 LKDRXBCSQODPBY-LRUBVUKESA-N LKDRXBCSQODPBY LRUBVUKESA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 71752285 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 LKDRXBCSQODPBY-JTSAIASGSA-N LKDRXBCSQODPBY JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89015893 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m1/s1 LKDRXBCSQODPBY-YLZRJQLMSA-N LKDRXBCSQODPBY YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89174364 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5-,6?/m0/s1 LKDRXBCSQODPBY-CTQIIAAMSA-N LKDRXBCSQODPBY CTQIIAAMSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89333506 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m1/s1 LKDRXBCSQODPBY-UEPKTDPCSA-N LKDRXBCSQODPBY UEPKTDPCSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89345843 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5-,6+/m1/s1 LKDRXBCSQODPBY-CNKSGKBASA-N LKDRXBCSQODPBY CNKSGKBASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89360325 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m1/s1 LKDRXBCSQODPBY-GWVKGMJFSA-N LKDRXBCSQODPBY GWVKGMJFSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89360759 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6-/m1/s1 LKDRXBCSQODPBY-ZPQYLTHOSA-N LKDRXBCSQODPBY ZPQYLTHOSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89363316 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5+,6-/m1/s1 LKDRXBCSQODPBY-JPCDQAEASA-N LKDRXBCSQODPBY JPCDQAEASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89810855 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 LKDRXBCSQODPBY-OMMKOOBNSA-N LKDRXBCSQODPBY OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 91329420 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m0/s1 LKDRXBCSQODPBY-JKRBRZMLSA-N LKDRXBCSQODPBY JKRBRZMLSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H](C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 91654167 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m0/s1 LKDRXBCSQODPBY-KKHOPBGESA-N LKDRXBCSQODPBY KKHOPBGESA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 129275707 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m1/s1 LKDRXBCSQODPBY-IHKGAJJJSA-N LKDRXBCSQODPBY IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C(C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 130839859 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-RBIOSCOISA-N LKDRXBCSQODPBY RBIOSCOISA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 133621853 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m0/s1 LKDRXBCSQODPBY-FYCPLRARSA-N LKDRXBCSQODPBY FYCPLRARSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H](C(C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 134546532 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5-,6?/m1/s1 LKDRXBCSQODPBY-SZIDTYJOSA-N LKDRXBCSQODPBY SZIDTYJOSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 135041916 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 LKDRXBCSQODPBY-DUVQVXGLSA-N LKDRXBCSQODPBY DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 137705955 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m1/s1 LKDRXBCSQODPBY-LTQQEKPISA-N LKDRXBCSQODPBY LTQQEKPISA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 439601 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 LPZIZDWZKIXVRZ-DUVQVXGLSA-N LPZIZDWZKIXVRZ DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 441479 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LPZIZDWZKIXVRZ-KVTDHHQDSA-N LPZIZDWZKIXVRZ KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 3-(hydroxymethyl)oxane-2,3,4,5-tetrol 4631223 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2 LPZIZDWZKIXVRZ-UHFFFAOYSA-N LPZIZDWZKIXVRZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1C(C(C(C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 92212878 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 LPZIZDWZKIXVRZ-ARQDHWQXSA-N LPZIZDWZKIXVRZ ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 102299119 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 LPZIZDWZKIXVRZ-JTSAIASGSA-N LPZIZDWZKIXVRZ JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130756128 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 LPZIZDWZKIXVRZ-YTCQNVEASA-N LPZIZDWZKIXVRZ YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130761715 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 LPZIZDWZKIXVRZ-AZGQCCRYSA-N LPZIZDWZKIXVRZ AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130762567 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 LPZIZDWZKIXVRZ-HPASCFBVSA-N LPZIZDWZKIXVRZ HPASCFBVSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130977573 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 LPZIZDWZKIXVRZ-MOJAZDJTSA-N LPZIZDWZKIXVRZ MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 131018314 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LPZIZDWZKIXVRZ-VRPWFDPXSA-N LPZIZDWZKIXVRZ VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H](C([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 131156074 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LPZIZDWZKIXVRZ-JDJSBBGDSA-N LPZIZDWZKIXVRZ JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H](C([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 131159459 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 LPZIZDWZKIXVRZ-VANKVMQKSA-N LPZIZDWZKIXVRZ VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 133680436 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m1/s1 LPZIZDWZKIXVRZ-CERMHHMHSA-N LPZIZDWZKIXVRZ CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 134823889 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 LPZIZDWZKIXVRZ-BXKVDMCESA-N LPZIZDWZKIXVRZ BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 716 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2 RFSUNEUAIZKAJO-UHFFFAOYSA-N RFSUNEUAIZKAJO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1C(C(C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 439163 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 RFSUNEUAIZKAJO-VRPWFDPXSA-N RFSUNEUAIZKAJO VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 439553 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 RFSUNEUAIZKAJO-AZGQCCRYSA-N RFSUNEUAIZKAJO AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 439709 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 RFSUNEUAIZKAJO-ARQDHWQXSA-N RFSUNEUAIZKAJO ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11008518 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 RFSUNEUAIZKAJO-AMVSKUEXSA-N RFSUNEUAIZKAJO AMVSKUEXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11105942 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 RFSUNEUAIZKAJO-ZXXMMSQZSA-N RFSUNEUAIZKAJO ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11378852 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 RFSUNEUAIZKAJO-JDJSBBGDSA-N RFSUNEUAIZKAJO JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11769129 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 RFSUNEUAIZKAJO-NSHGFSBMSA-N RFSUNEUAIZKAJO NSHGFSBMSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306006 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 RFSUNEUAIZKAJO-KVTDHHQDSA-N RFSUNEUAIZKAJO KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306007 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 RFSUNEUAIZKAJO-BGPJRJDNSA-N RFSUNEUAIZKAJO BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306011 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 RFSUNEUAIZKAJO-FSIIMWSLSA-N RFSUNEUAIZKAJO FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306012 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 RFSUNEUAIZKAJO-VANKVMQKSA-N RFSUNEUAIZKAJO VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306013 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 RFSUNEUAIZKAJO-DPYQTVNSSA-N RFSUNEUAIZKAJO DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306014 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 RFSUNEUAIZKAJO-MOJAZDJTSA-N RFSUNEUAIZKAJO MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306015 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 RFSUNEUAIZKAJO-NNXAEHONSA-N RFSUNEUAIZKAJO NNXAEHONSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306016 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 RFSUNEUAIZKAJO-OEXCPVAWSA-N RFSUNEUAIZKAJO OEXCPVAWSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15942891 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 RFSUNEUAIZKAJO-UNTFVMJOSA-N RFSUNEUAIZKAJO UNTFVMJOSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 21581131 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 RFSUNEUAIZKAJO-KAZBKCHUSA-N RFSUNEUAIZKAJO KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 24755524 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 RFSUNEUAIZKAJO-JGWLITMVSA-N RFSUNEUAIZKAJO JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 24755531 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 RFSUNEUAIZKAJO-IANNHFEVSA-N RFSUNEUAIZKAJO IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 50990586 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m0/s1 RFSUNEUAIZKAJO-JMSAOHGTSA-N RFSUNEUAIZKAJO JMSAOHGTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 58798223 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m0/s1 RFSUNEUAIZKAJO-UQIFEBIISA-N RFSUNEUAIZKAJO UQIFEBIISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 59105060 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 RFSUNEUAIZKAJO-WGDKFINWSA-N RFSUNEUAIZKAJO WGDKFINWSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H](C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 59642118 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 RFSUNEUAIZKAJO-JTSAIASGSA-N RFSUNEUAIZKAJO JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 59748470 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6+/m1/s1 RFSUNEUAIZKAJO-CNKSGKBASA-N RFSUNEUAIZKAJO CNKSGKBASA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 60078501 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m0/s1 RFSUNEUAIZKAJO-DQBDMIDPSA-N RFSUNEUAIZKAJO DQBDMIDPSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 60109622 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m0/s1 RFSUNEUAIZKAJO-DDVDLICKSA-N RFSUNEUAIZKAJO DDVDLICKSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 66809988 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m1/s1 RFSUNEUAIZKAJO-IHKGAJJJSA-N RFSUNEUAIZKAJO IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C(C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 68009591 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m1/s1 RFSUNEUAIZKAJO-UEPKTDPCSA-N RFSUNEUAIZKAJO UEPKTDPCSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 68015592 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m1/s1 RFSUNEUAIZKAJO-YLZRJQLMSA-N RFSUNEUAIZKAJO YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C(C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3S,4R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69261724 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m0/s1 RFSUNEUAIZKAJO-CHJPALPBSA-N RFSUNEUAIZKAJO CHJPALPBSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3R,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69261935 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m1/s1 RFSUNEUAIZKAJO-WATOWXBHSA-N RFSUNEUAIZKAJO WATOWXBHSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69261937 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6+/m0/s1 RFSUNEUAIZKAJO-SUEJFIHSSA-N RFSUNEUAIZKAJO SUEJFIHSSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 71529761 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 RFSUNEUAIZKAJO-SLPGGIOYSA-N RFSUNEUAIZKAJO SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 89810242 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 RFSUNEUAIZKAJO-BXKVDMCESA-N RFSUNEUAIZKAJO BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 89810768 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 RFSUNEUAIZKAJO-OMMKOOBNSA-N RFSUNEUAIZKAJO OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90159920 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m1/s1 RFSUNEUAIZKAJO-NQAPHZHOSA-N RFSUNEUAIZKAJO NQAPHZHOSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90346952 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6?/m1/s1 RFSUNEUAIZKAJO-RBIOSCOISA-N RFSUNEUAIZKAJO RBIOSCOISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90347094 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5?,6+/m1/s1 RFSUNEUAIZKAJO-IJBOSRHISA-N RFSUNEUAIZKAJO IJBOSRHISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 117935612 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6+/m1/s1 RFSUNEUAIZKAJO-SSGXUJNVSA-N RFSUNEUAIZKAJO SSGXUJNVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130330404 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m1/s1 RFSUNEUAIZKAJO-LTQQEKPISA-N RFSUNEUAIZKAJO LTQQEKPISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1C(C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130841329 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6-/m1/s1 RFSUNEUAIZKAJO-JPCDQAEASA-N RFSUNEUAIZKAJO JPCDQAEASA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.6357292586711 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 134694323 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 RFSUNEUAIZKAJO-KCDKBNATSA-N RFSUNEUAIZKAJO KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 15699555 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 XULYGFMRZJHJSA-HPASCFBVSA-N XULYGFMRZJHJSA HPASCFBVSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130758902 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 XULYGFMRZJHJSA-UNTFVMJOSA-N XULYGFMRZJHJSA UNTFVMJOSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130824771 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 XULYGFMRZJHJSA-WGDKFINWSA-N XULYGFMRZJHJSA WGDKFINWSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130874602 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 XULYGFMRZJHJSA-VANKVMQKSA-N XULYGFMRZJHJSA VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130953927 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 XULYGFMRZJHJSA-JTSAIASGSA-N XULYGFMRZJHJSA JTSAIASGSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131017807 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 XULYGFMRZJHJSA-OMMKOOBNSA-N XULYGFMRZJHJSA OMMKOOBNSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131043583 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 XULYGFMRZJHJSA-MOJAZDJTSA-N XULYGFMRZJHJSA MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131043584 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 XULYGFMRZJHJSA-DPYQTVNSSA-N XULYGFMRZJHJSA DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131178402 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 XULYGFMRZJHJSA-JGWLITMVSA-N XULYGFMRZJHJSA JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 4-(hydroxymethyl)oxane-2,3,4,5-tetrol 133668912 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2 XULYGFMRZJHJSA-UHFFFAOYSA-N XULYGFMRZJHJSA UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1C(C(C(C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 9920533 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-DVKNGEFBSA-N AVVWPBAENSWJCB DVKNGEFBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 10965116 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 AVVWPBAENSWJCB-GASJEMHNSA-N AVVWPBAENSWJCB GASJEMHNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11019448 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-DGPNFKTASA-N AVVWPBAENSWJCB DGPNFKTASA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11105941 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-IVMDWMLBSA-N AVVWPBAENSWJCB IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11137711 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-UKFBFLRUSA-N AVVWPBAENSWJCB UKFBFLRUSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11309871 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-QZABAPFNSA-N AVVWPBAENSWJCB QZABAPFNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11355845 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-YJRYQGEOSA-N AVVWPBAENSWJCB YJRYQGEOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11480803 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-HOWGCPQDSA-N AVVWPBAENSWJCB HOWGCPQDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 12082513 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-YIDFTEPTSA-N AVVWPBAENSWJCB YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 12091582 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2 AVVWPBAENSWJCB-UHFFFAOYSA-N AVVWPBAENSWJCB UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C(C1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 15560221 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-SPZCMYQFSA-N AVVWPBAENSWJCB SPZCMYQFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560222 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-RSVSWTKNSA-N AVVWPBAENSWJCB RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560223 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-RDQKPOQOSA-N AVVWPBAENSWJCB RDQKPOQOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560224 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-FDROIEKHSA-N AVVWPBAENSWJCB FDROIEKHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560225 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-URLGYRAOSA-N AVVWPBAENSWJCB URLGYRAOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560226 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-QBFJYBIGSA-N AVVWPBAENSWJCB QBFJYBIGSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560227 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-FPRJBGLDSA-N AVVWPBAENSWJCB FPRJBGLDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560228 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-PQMKYFCFSA-N AVVWPBAENSWJCB PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560229 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-RWOPYEJCSA-N AVVWPBAENSWJCB RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560230 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-QRXFDPRISA-N AVVWPBAENSWJCB QRXFDPRISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 15560231 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-CWNAXSOCSA-N AVVWPBAENSWJCB CWNAXSOCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560232 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 AVVWPBAENSWJCB-WHZQZERISA-N AVVWPBAENSWJCB WHZQZERISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21145993 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-CBPJZXOFSA-N AVVWPBAENSWJCB CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627865 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-RXRWUWDJSA-N AVVWPBAENSWJCB RXRWUWDJSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627866 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-AIECOIEWSA-N AVVWPBAENSWJCB AIECOIEWSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627867 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-PHYPRBDBSA-N AVVWPBAENSWJCB PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627868 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-TVIMKVIFSA-N AVVWPBAENSWJCB TVIMKVIFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627869 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-VFUOTHLCSA-N AVVWPBAENSWJCB VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 24883457 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-GNFDWLABSA-N AVVWPBAENSWJCB GNFDWLABSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 24883458 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-BYIBVSMXSA-N AVVWPBAENSWJCB BYIBVSMXSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53249955 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-HGVZOGFYSA-N AVVWPBAENSWJCB HGVZOGFYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664872 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-BSQWINAVSA-N AVVWPBAENSWJCB BSQWINAVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664873 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-CGDLOXFJSA-N AVVWPBAENSWJCB CGDLOXFJSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664874 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-DSOBHZJASA-N AVVWPBAENSWJCB DSOBHZJASA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664875 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-FQJSGBEDSA-N AVVWPBAENSWJCB FQJSGBEDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664876 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-GKFJPSPNSA-N AVVWPBAENSWJCB GKFJPSPNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664877 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-JFNONXLTSA-N AVVWPBAENSWJCB JFNONXLTSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664878 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-MDMQIMBFSA-N AVVWPBAENSWJCB MDMQIMBFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664879 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 AVVWPBAENSWJCB-QTVWNMPRSA-N AVVWPBAENSWJCB QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664880 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-QYESYBIKSA-N AVVWPBAENSWJCB QYESYBIKSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664881 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-RUTHBDMASA-N AVVWPBAENSWJCB RUTHBDMASA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664882 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 AVVWPBAENSWJCB-SVZMEOIVSA-N AVVWPBAENSWJCB SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664883 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-XKTQNOIPSA-N AVVWPBAENSWJCB XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664884 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 AVVWPBAENSWJCB-ZNVMLXAYSA-N AVVWPBAENSWJCB ZNVMLXAYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664885 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-ZSNZIGRDSA-N AVVWPBAENSWJCB ZSNZIGRDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 57473720 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-KGJVWPDLSA-N AVVWPBAENSWJCB KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 57789727 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-SKPOKGJISA-N AVVWPBAENSWJCB SKPOKGJISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 58265149 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-ZOOOAEIMSA-N AVVWPBAENSWJCB ZOOOAEIMSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 58265155 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6-/m1/s1 AVVWPBAENSWJCB-WEQWMYSDSA-N AVVWPBAENSWJCB WEQWMYSDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 58265168 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6-/m0/s1 AVVWPBAENSWJCB-KWWYPYHUSA-N AVVWPBAENSWJCB KWWYPYHUSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1C(C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 59642117 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6+/m1/s1 AVVWPBAENSWJCB-DKRXKTQISA-N AVVWPBAENSWJCB DKRXKTQISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C(C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 59908663 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-RAZSKAIPSA-N AVVWPBAENSWJCB RAZSKAIPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949235 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-DIHCEYMBSA-N AVVWPBAENSWJCB DIHCEYMBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949236 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-UVXFQJJISA-N AVVWPBAENSWJCB UVXFQJJISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949237 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-DXXHDWLVSA-N AVVWPBAENSWJCB DXXHDWLVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949238 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-ZMCJYFDISA-N AVVWPBAENSWJCB ZMCJYFDISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949239 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-MIVSUZDFSA-N AVVWPBAENSWJCB MIVSUZDFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949240 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-ULSIHODXSA-N AVVWPBAENSWJCB ULSIHODXSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949241 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-AGPGYFGTSA-N AVVWPBAENSWJCB AGPGYFGTSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949242 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-UIFWKFPGSA-N AVVWPBAENSWJCB UIFWKFPGSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949243 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-CPDJYNPJSA-N AVVWPBAENSWJCB CPDJYNPJSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949244 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-DXQLJALPSA-N AVVWPBAENSWJCB DXQLJALPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949245 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-DTTIRJDISA-N AVVWPBAENSWJCB DTTIRJDISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949246 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-FNJWJNBVSA-N AVVWPBAENSWJCB FNJWJNBVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3S,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949247 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-XKOXVXMFSA-N AVVWPBAENSWJCB XKOXVXMFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949248 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-WQBDSHSPSA-N AVVWPBAENSWJCB WQBDSHSPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 68886159 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-UDGFGKMYSA-N AVVWPBAENSWJCB UDGFGKMYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 69116425 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-DHVFOXMCSA-N AVVWPBAENSWJCB DHVFOXMCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 69507775 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-MABNUZFQSA-N AVVWPBAENSWJCB MABNUZFQSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 69617265 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-SXUWKVJYSA-N AVVWPBAENSWJCB SXUWKVJYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 70094729 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-YDMGZANHSA-N AVVWPBAENSWJCB YDMGZANHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,4S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 89027792 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4?,5?,6-/m0/s1 AVVWPBAENSWJCB-BPZYSUPHSA-N AVVWPBAENSWJCB BPZYSUPHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H](C1[C@H](C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,4S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 89027819 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4?,5?,6+/m0/s1 AVVWPBAENSWJCB-FMLFCWGMSA-N AVVWPBAENSWJCB FMLFCWGMSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H](C1[C@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 89300816 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5?,6+/m1/s1 AVVWPBAENSWJCB-PRPIVIPDSA-N AVVWPBAENSWJCB PRPIVIPDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C(C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 90276981 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 AVVWPBAENSWJCB-VSOAQEOCSA-N AVVWPBAENSWJCB VSOAQEOCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 91853894 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-ZZWDRFIYSA-N AVVWPBAENSWJCB ZZWDRFIYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118080637 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1 AVVWPBAENSWJCB-WLLFSWDISA-N AVVWPBAENSWJCB WLLFSWDISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118080638 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6+/m1/s1 AVVWPBAENSWJCB-MCPPVLNHSA-N AVVWPBAENSWJCB MCPPVLNHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H](C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118082082 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-WVQXMEFOSA-N AVVWPBAENSWJCB WVQXMEFOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118082083 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-XNUHKYLVSA-N AVVWPBAENSWJCB XNUHKYLVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 129013887 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 AVVWPBAENSWJCB-KNZZERQRSA-N AVVWPBAENSWJCB KNZZERQRSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H](C1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,3R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 129302705 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-OLEMTINBSA-N AVVWPBAENSWJCB OLEMTINBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 129307306 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5+,6+/m0/s1 AVVWPBAENSWJCB-YCGFGYMQSA-N AVVWPBAENSWJCB YCGFGYMQSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131083394 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5?,6+/m1/s1 AVVWPBAENSWJCB-LLXKQDMWSA-N AVVWPBAENSWJCB LLXKQDMWSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H](C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131102372 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5?,6?/m0/s1 AVVWPBAENSWJCB-QOYUTVISSA-N AVVWPBAENSWJCB QOYUTVISSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H](C1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 131131095 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-NFKCNOQISA-N AVVWPBAENSWJCB NFKCNOQISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2S,3S,4S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131133344 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5?,6+/m1/s1 AVVWPBAENSWJCB-NURPGYHYSA-N AVVWPBAENSWJCB NURPGYHYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H](C1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 135012779 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5+,6?/m0/s1 AVVWPBAENSWJCB-LOLVOYALSA-N AVVWPBAENSWJCB LOLVOYALSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (2R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 137349473 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3?,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-GKRJETNYSA-N AVVWPBAENSWJCB GKRJETNYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.45547576327459 448.0;1156.0;708.0;708.0 (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 137443132 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-DOGODKFUSA-N AVVWPBAENSWJCB DOGODKFUSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15559616 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2 QQWKIYSNDOXBOU-UHFFFAOYSA-N QQWKIYSNDOXBOU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C(C1C(C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15559617 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 QQWKIYSNDOXBOU-ARQDHWQXSA-N QQWKIYSNDOXBOU ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15559618 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 QQWKIYSNDOXBOU-DUVQVXGLSA-N QQWKIYSNDOXBOU DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H]([C@@](C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 44603614 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 QQWKIYSNDOXBOU-YTCQNVEASA-N QQWKIYSNDOXBOU YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@H]1[C@@H]([C@](C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (4S,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 57997989 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m1/s1 QQWKIYSNDOXBOU-GWVKGMJFSA-N QQWKIYSNDOXBOU GWVKGMJFSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@@H](C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4S,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90744100 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 QQWKIYSNDOXBOU-IANNHFEVSA-N QQWKIYSNDOXBOU IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@@H](C([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 92466474 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 QQWKIYSNDOXBOU-KVTDHHQDSA-N QQWKIYSNDOXBOU KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131154348 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 QQWKIYSNDOXBOU-JDJSBBGDSA-N QQWKIYSNDOXBOU JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H](C([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131174701 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m1/s1 QQWKIYSNDOXBOU-GQNXIQCSSA-N QQWKIYSNDOXBOU GQNXIQCSSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H](C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131203511 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 QQWKIYSNDOXBOU-VRPWFDPXSA-N QQWKIYSNDOXBOU VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H](C([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 133620693 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6?/m1/s1 QQWKIYSNDOXBOU-OMEINRLFSA-N QQWKIYSNDOXBOU OMEINRLFSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1C(C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 134824462 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 QQWKIYSNDOXBOU-AZGQCCRYSA-N QQWKIYSNDOXBOU AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@H]1[C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 134824480 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 QQWKIYSNDOXBOU-BXKVDMCESA-N QQWKIYSNDOXBOU BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@H]1[C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 3,4,5,6-tetrahydroxyhexanoic acid 626 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11) PALQXFMLVVWXFD-UHFFFAOYSA-N PALQXFMLVVWXFD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C(C(C(C(CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoic acid 152195 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6-/m1/s1 PALQXFMLVVWXFD-ZMIZWQJLSA-N PALQXFMLVVWXFD ZMIZWQJLSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 188315 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1 PALQXFMLVVWXFD-KODRXGBYSA-N PALQXFMLVVWXFD KODRXGBYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R,5R)-3,4,5,6-tetrahydroxyhexanoic acid 5460167 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1 PALQXFMLVVWXFD-MRKVFDINSA-N PALQXFMLVVWXFD MRKVFDINSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4S,5S)-3,4,5,6-tetrahydroxyhexanoic acid 11571896 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6-/m0/s1 PALQXFMLVVWXFD-FKZODXBYSA-N PALQXFMLVVWXFD FKZODXBYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 92209471 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6-/m0/s1 PALQXFMLVVWXFD-RPDRRWSUSA-N PALQXFMLVVWXFD RPDRRWSUSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4S,5S)-3,4,5,6-tetrahydroxyhexanoic acid 122582415 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m1/s1 PALQXFMLVVWXFD-IWGUZYHVSA-N PALQXFMLVVWXFD IWGUZYHVSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R,5S)-3,4,5,6-tetrahydroxyhexanoic acid 140377513 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m0/s1 PALQXFMLVVWXFD-RVJQKOHUSA-N PALQXFMLVVWXFD RVJQKOHUSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 140771023 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3?,4-,6+/m1/s1 PALQXFMLVVWXFD-DUXHBQLLSA-N PALQXFMLVVWXFD DUXHBQLLSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@H](C(CC(=O)O)O)O)O)O 1.698183974437099 1.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 1,3,4,5,6-pentahydroxyhexan-2-one 1101 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 BJHIKXHVCXFQLS-UHFFFAOYSA-N BJHIKXHVCXFQLS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 5984 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 BJHIKXHVCXFQLS-UYFOZJQFSA-N BJHIKXHVCXFQLS UYFOZJQFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 6904 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 BJHIKXHVCXFQLS-OTWZMJIISA-N BJHIKXHVCXFQLS OTWZMJIISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 2,3,4,5,6-pentahydroxyhexanal 24749 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 GZCGUPFRVQAUEE-UHFFFAOYSA-N GZCGUPFRVQAUEE UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3S,4R)-2,3,4,5,6-pentahydroxyhexanal 64731 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6+/m0/s1 GZCGUPFRVQAUEE-UQIFEBIISA-N GZCGUPFRVQAUEE UQIFEBIISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 80127 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1 GZCGUPFRVQAUEE-JGWLITMVSA-N GZCGUPFRVQAUEE JGWLITMVSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 82308 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 GZCGUPFRVQAUEE-BXKVDMCESA-N GZCGUPFRVQAUEE BXKVDMCESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 84996 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 GZCGUPFRVQAUEE-DPYQTVNSSA-N GZCGUPFRVQAUEE DPYQTVNSSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 90008 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 BJHIKXHVCXFQLS-PUFIMZNGSA-N BJHIKXHVCXFQLS PUFIMZNGSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 90173 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m0/s1 GZCGUPFRVQAUEE-OMMKOOBNSA-N GZCGUPFRVQAUEE OMMKOOBNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 92092 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 BJHIKXHVCXFQLS-PQLUHFTBSA-N BJHIKXHVCXFQLS PQLUHFTBSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 94780 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 GZCGUPFRVQAUEE-ARQDHWQXSA-N GZCGUPFRVQAUEE ARQDHWQXSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 99459 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 GZCGUPFRVQAUEE-KAZBKCHUSA-N GZCGUPFRVQAUEE KAZBKCHUSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 102190 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m0/s1 GZCGUPFRVQAUEE-AZGQCCRYSA-N GZCGUPFRVQAUEE AZGQCCRYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 102288 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 GZCGUPFRVQAUEE-BGPJRJDNSA-N GZCGUPFRVQAUEE BGPJRJDNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 107428 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 BJHIKXHVCXFQLS-PYWDMBMJSA-N BJHIKXHVCXFQLS PYWDMBMJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 107526 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 GZCGUPFRVQAUEE-SLPGGIOYSA-N GZCGUPFRVQAUEE SLPGGIOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 111112 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m0/s1 GZCGUPFRVQAUEE-UNTFVMJOSA-N GZCGUPFRVQAUEE UNTFVMJOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 111123 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 GZCGUPFRVQAUEE-ZXXMMSQZSA-N GZCGUPFRVQAUEE ZXXMMSQZSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 111317 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 GZCGUPFRVQAUEE-MOJAZDJTSA-N GZCGUPFRVQAUEE MOJAZDJTSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 161658 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1 GZCGUPFRVQAUEE-KVTDHHQDSA-N GZCGUPFRVQAUEE KVTDHHQDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 167792 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1 GZCGUPFRVQAUEE-FSIIMWSLSA-N GZCGUPFRVQAUEE FSIIMWSLSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3S,4S)-2,3,4,5,6-pentahydroxyhexanal 187891 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6-/m0/s1 GZCGUPFRVQAUEE-CEZCPVKQSA-N GZCGUPFRVQAUEE CEZCPVKQSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 3037556 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 GZCGUPFRVQAUEE-KCDKBNATSA-N GZCGUPFRVQAUEE KCDKBNATSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 5460024 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 BJHIKXHVCXFQLS-FUTKDDECSA-N BJHIKXHVCXFQLS FUTKDDECSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (5R)-2,3,4,5,6-pentahydroxyhexanal 5460248 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6?/m1/s1 GZCGUPFRVQAUEE-FPPIULTPSA-N GZCGUPFRVQAUEE FPPIULTPSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 10954115 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1 GZCGUPFRVQAUEE-VANKVMQKSA-N GZCGUPFRVQAUEE VANKVMQKSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 10965117 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 BJHIKXHVCXFQLS-LFRDXLMFSA-N BJHIKXHVCXFQLS LFRDXLMFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 11229130 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6-/m1/s1 GZCGUPFRVQAUEE-YMFWUOAHSA-N GZCGUPFRVQAUEE YMFWUOAHSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 11355844 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6+/m1/s1 GZCGUPFRVQAUEE-SJLAOBFJSA-N GZCGUPFRVQAUEE SJLAOBFJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 11961810 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 BJHIKXHVCXFQLS-ZXEDONINSA-N BJHIKXHVCXFQLS ZXEDONINSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 15559364 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6+/m1/s1 BJHIKXHVCXFQLS-JNQMDFLDSA-N BJHIKXHVCXFQLS JNQMDFLDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 15559365 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6+/m0/s1 BJHIKXHVCXFQLS-GEMPIRQXSA-N BJHIKXHVCXFQLS GEMPIRQXSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H](C([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R)-1,3,4,5,6-pentahydroxyhexan-2-one 15559367 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3?,5-,6-/m1/s1 BJHIKXHVCXFQLS-VRLPGEHNSA-N BJHIKXHVCXFQLS VRLPGEHNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,4S)-2,3,4,5,6-pentahydroxyhexanal 45109778 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 GZCGUPFRVQAUEE-CNKSGKBASA-N GZCGUPFRVQAUEE CNKSGKBASA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal 57449163 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m0/s1 GZCGUPFRVQAUEE-OBOOZECYSA-N GZCGUPFRVQAUEE OBOOZECYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (4S,5R)-2,3,4,5,6-pentahydroxyhexanal 57557846 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6+/m1/s1 GZCGUPFRVQAUEE-IJBOSRHISA-N GZCGUPFRVQAUEE IJBOSRHISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4S)-2,3,4,5,6-pentahydroxyhexanal 60078498 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6+/m1/s1 GZCGUPFRVQAUEE-KTGMNZKDSA-N GZCGUPFRVQAUEE KTGMNZKDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S)-2,3,4,5,6-pentahydroxyhexanal 60101813 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6?/m1/s1 GZCGUPFRVQAUEE-MNTXREMCSA-N GZCGUPFRVQAUEE MNTXREMCSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanal 87109007 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6-/m1/s1 GZCGUPFRVQAUEE-ZPQYLTHOSA-N GZCGUPFRVQAUEE ZPQYLTHOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (4S)-2,3,4,5,6-pentahydroxyhexanal 88034483 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5?,6-/m0/s1 GZCGUPFRVQAUEE-XIURSDRTSA-N GZCGUPFRVQAUEE XIURSDRTSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,4R)-2,3,4,5,6-pentahydroxyhexanal 88353328 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6-/m1/s1 GZCGUPFRVQAUEE-UEPKTDPCSA-N GZCGUPFRVQAUEE UEPKTDPCSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S)-2,3,4,5,6-pentahydroxyhexanal 89242343 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5?,6?/m1/s1 GZCGUPFRVQAUEE-OMEINRLFSA-N GZCGUPFRVQAUEE OMEINRLFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,4S)-2,3,4,5,6-pentahydroxyhexanal 89317890 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5?,6+/m1/s1 GZCGUPFRVQAUEE-IHKGAJJJSA-N GZCGUPFRVQAUEE IHKGAJJJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H](C([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2S,3S,5R)-2,3,4,5,6-pentahydroxyhexanal 89327884 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6?/m1/s1 GZCGUPFRVQAUEE-JDJSBBGDSA-N GZCGUPFRVQAUEE JDJSBBGDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (2R,5R)-2,3,4,5,6-pentahydroxyhexanal 89327885 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5?,6?/m0/s1 GZCGUPFRVQAUEE-KKHOPBGESA-N GZCGUPFRVQAUEE KKHOPBGESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (5R)-1,3,4,5,6-pentahydroxyhexan-2-one 89357936 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6?/m1/s1 BJHIKXHVCXFQLS-GBLJGUNLSA-N BJHIKXHVCXFQLS GBLJGUNLSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (4R,5R)-2,3,4,5,6-pentahydroxyhexanal 89472723 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6-/m1/s1 GZCGUPFRVQAUEE-MUTXJXMQSA-N GZCGUPFRVQAUEE MUTXJXMQSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4S)-2,3,4,5,6-pentahydroxyhexanal 90132269 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6-/m0/s1 GZCGUPFRVQAUEE-ULOPGSAPSA-N GZCGUPFRVQAUEE ULOPGSAPSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 90194848 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6?/m1/s1 BJHIKXHVCXFQLS-JAZXRBBWSA-N BJHIKXHVCXFQLS JAZXRBBWSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R)-1,3,4,5,6-pentahydroxyhexan-2-one 102026061 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3?,5?,6-/m0/s1 BJHIKXHVCXFQLS-ARBLCAATSA-N BJHIKXHVCXFQLS ARBLCAATSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,4R)-2,3,4,5,6-pentahydroxyhexanal 130245293 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6+/m0/s1 GZCGUPFRVQAUEE-QGLADZMWSA-N GZCGUPFRVQAUEE QGLADZMWSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (4R)-2,3,4,5,6-pentahydroxyhexanal 135026650 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5?,6-/m1/s1 GZCGUPFRVQAUEE-LTQQEKPISA-N GZCGUPFRVQAUEE LTQQEKPISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,5R)-2,3,4,5,6-pentahydroxyhexanal 135070234 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5+,6?/m1/s1 GZCGUPFRVQAUEE-RBIOSCOISA-N GZCGUPFRVQAUEE RBIOSCOISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3R,5S)-2,3,4,5,6-pentahydroxyhexanal 135078925 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6?/m0/s1 GZCGUPFRVQAUEE-CHJPALPBSA-N GZCGUPFRVQAUEE CHJPALPBSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H](C([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R)-2,3,4,5,6-pentahydroxyhexanal 141672080 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6-/m1/s1 GZCGUPFRVQAUEE-SXEFJBAOSA-N GZCGUPFRVQAUEE SXEFJBAOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate 89959 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m1/s1 JWILWRLEBBNTFH-WDCZJNDASA-N JWILWRLEBBNTFH WDCZJNDASA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl 2,3,4,5-tetrahydroxypentanoate 255281 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3 JWILWRLEBBNTFH-UHFFFAOYSA-N JWILWRLEBBNTFH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)C(C(C(CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanoate 20661956 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5-/m1/s1 JWILWRLEBBNTFH-UOWFLXDJSA-N JWILWRLEBBNTFH UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate 53978058 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5-/m1/s1 JWILWRLEBBNTFH-MROZADKFSA-N JWILWRLEBBNTFH MROZADKFSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate 53978059 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m1/s1 JWILWRLEBBNTFH-WISUUJSJSA-N JWILWRLEBBNTFH WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@H]([C@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentanoate 92471161 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m0/s1 JWILWRLEBBNTFH-VAYJURFESA-N JWILWRLEBBNTFH VAYJURFESA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@H]([C@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl (2R,3R,4S)-2,3,4,5-tetrahydroxypentanoate 92471163 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m0/s1 JWILWRLEBBNTFH-VPENINKCSA-N JWILWRLEBBNTFH VPENINKCSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 193393 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1 ZGVNGXVNRCEBDS-HSUXUTPPSA-N ZGVNGXVNRCEBDS HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 11052233 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6+/m1/s1 ZGVNGXVNRCEBDS-PBXRRBTRSA-N ZGVNGXVNRCEBDS PBXRRBTRSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 15559619 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2 ZGVNGXVNRCEBDS-UHFFFAOYSA-N ZGVNGXVNRCEBDS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(C(C(CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,3S,4S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 90479693 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m0/s1 ZGVNGXVNRCEBDS-ZLUOBGJFSA-N ZGVNGXVNRCEBDS ZLUOBGJFSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,3S,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 100993027 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6+/m1/s1 ZGVNGXVNRCEBDS-SRQIZXRXSA-N ZGVNGXVNRCEBDS SRQIZXRXSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,3S,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 100993028 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6-/m1/s1 ZGVNGXVNRCEBDS-NGJCXOISSA-N ZGVNGXVNRCEBDS NGJCXOISSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,3R,4S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 129653612 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6+/m0/s1 ZGVNGXVNRCEBDS-KVQBGUIXSA-N ZGVNGXVNRCEBDS KVQBGUIXSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 15200 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11) SGOVJIDEXZEOTB-UHFFFAOYSA-N SGOVJIDEXZEOTB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C(C(CO)O)C(CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 (4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 12304404 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6?/m0/s1 SGOVJIDEXZEOTB-VKZKZBKNSA-N SGOVJIDEXZEOTB VKZKZBKNSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@@H](CO)O)C(CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 (2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 23617516 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m0/s1 SGOVJIDEXZEOTB-NJGYIYPDSA-N SGOVJIDEXZEOTB NJGYIYPDSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@@H](CO)O)[C@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 (2R,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 54304548 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6+/m0/s1 SGOVJIDEXZEOTB-UJURSFKZSA-N SGOVJIDEXZEOTB UJURSFKZSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 (2S,4R)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 100959556 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6+/m1/s1 SGOVJIDEXZEOTB-XINAWCOVSA-N SGOVJIDEXZEOTB XINAWCOVSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@H](CO)O)[C@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414521 448.0;896.0;696.0;796.0;708.0 (2R,4R)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 100959557 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m1/s1 SGOVJIDEXZEOTB-INEUFUBQSA-N SGOVJIDEXZEOTB INEUFUBQSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292005965981737 1.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 cyclohexane-1,2,3,4,5,6-hexol 892 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N CDAISMWEOUEBRE UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.1084771248748464 C1(C(C(C(C(C1O)O)O)O)O)O 1.4605010305901183 1.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 2,3,4,5-tetrahydroxyhexanoic acid 345732 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12) NBFWIISVIFCMDK-UHFFFAOYSA-N NBFWIISVIFCMDK UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.927195978452187 CC(C(C(C(C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 439545 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1 NBFWIISVIFCMDK-RSJOWCBRSA-N NBFWIISVIFCMDK RSJOWCBRSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid 5459874 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1 NBFWIISVIFCMDK-MGCNEYSASA-N NBFWIISVIFCMDK MGCNEYSASA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 6326757 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m1/s1 NBFWIISVIFCMDK-MBMOQRBOSA-N NBFWIISVIFCMDK MBMOQRBOSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid 6602429 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1 NBFWIISVIFCMDK-QMKXCQHVSA-N NBFWIISVIFCMDK QMKXCQHVSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 23392976 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-/m1/s1 NBFWIISVIFCMDK-SQOUGZDYSA-N NBFWIISVIFCMDK SQOUGZDYSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 91198547 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5?/m1/s1 NBFWIISVIFCMDK-ZRMNMSDTSA-N NBFWIISVIFCMDK ZRMNMSDTSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@H]([C@@H](C(C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid 91233821 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4-,5+/m0/s1 NBFWIISVIFCMDK-NEEWWZBLSA-N NBFWIISVIFCMDK NEEWWZBLSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid 91541795 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4-,5-/m1/s1 NBFWIISVIFCMDK-KKQCNMDGSA-N NBFWIISVIFCMDK KKQCNMDGSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2R,3S,4S)-2,3,4,5-tetrahydroxyhexanoic acid 121451365 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2?,3-,4-,5+/m0/s1 NBFWIISVIFCMDK-VRUJNKQUSA-N NBFWIISVIFCMDK VRUJNKQUSA 2 C6H12O6 180.063388 3 5 0.927195978452187 CC([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (2S,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 130229397 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4-,5-/m0/s1 NBFWIISVIFCMDK-QTBDOELSSA-N NBFWIISVIFCMDK QTBDOELSSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 6-(hydroxymethyl)oxane-2,3,4,5-tetrol 206 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N WQZGKKKJIJFFOK UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6036 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N WQZGKKKJIJFFOK SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 18950 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N WQZGKKKJIJFFOK QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 64689 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 79025 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N WQZGKKKJIJFFOK DVKNGEFBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 81696 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-URLGYRAOSA-N WQZGKKKJIJFFOK URLGYRAOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 185698 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-PQMKYFCFSA-N WQZGKKKJIJFFOK PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439353 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-FPRJBGLDSA-N WQZGKKKJIJFFOK FPRJBGLDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439357 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-PHYPRBDBSA-N WQZGKKKJIJFFOK PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439507 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N WQZGKKKJIJFFOK IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439583 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-SXUWKVJYSA-N WQZGKKKJIJFFOK SXUWKVJYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 439680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-RWOPYEJCSA-N WQZGKKKJIJFFOK RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441032 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-RSVSWTKNSA-N WQZGKKKJIJFFOK RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441033 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-CBPJZXOFSA-N WQZGKKKJIJFFOK CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441034 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-YIDFTEPTSA-N WQZGKKKJIJFFOK YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441035 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-WHZQZERISA-N WQZGKKKJIJFFOK WHZQZERISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 444314 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-BYIBVSMXSA-N WQZGKKKJIJFFOK BYIBVSMXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 448388 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 WQZGKKKJIJFFOK-QZABAPFNSA-N WQZGKKKJIJFFOK QZABAPFNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 448702 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-DGPNFKTASA-N WQZGKKKJIJFFOK DGPNFKTASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 452245 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-RKNWGUTHSA-N WQZGKKKJIJFFOK RKNWGUTHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 455147 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-QZGCUHCDSA-N WQZGKKKJIJFFOK QZGCUHCDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 657055 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6-/m1/s1 WQZGKKKJIJFFOK-QWSIUFBOSA-N WQZGKKKJIJFFOK QWSIUFBOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 1549080 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-YJRYQGEOSA-N WQZGKKKJIJFFOK YJRYQGEOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 2724488 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZZWDRFIYSA-N WQZGKKKJIJFFOK ZZWDRFIYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 3000450 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-LQXYORSDSA-N WQZGKKKJIJFFOK LQXYORSDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 3034742 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-UKFBFLRUSA-N WQZGKKKJIJFFOK UKFBFLRUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 5319264 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-QBFJYBIGSA-N WQZGKKKJIJFFOK QBFJYBIGSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6102790 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 WQZGKKKJIJFFOK-AIECOIEWSA-N WQZGKKKJIJFFOK AIECOIEWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6321330 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-JFNONXLTSA-N WQZGKKKJIJFFOK JFNONXLTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6323336 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-ZSNZIGRDSA-N WQZGKKKJIJFFOK ZSNZIGRDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6400264 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-IHVYINHVSA-N WQZGKKKJIJFFOK IHVYINHVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6560213 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-GKFJPSPNSA-N WQZGKKKJIJFFOK GKFJPSPNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971003 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-MDMQIMBFSA-N WQZGKKKJIJFFOK MDMQIMBFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971007 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 WQZGKKKJIJFFOK-KGJVWPDLSA-N WQZGKKKJIJFFOK KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971016 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-HGVZOGFYSA-N WQZGKKKJIJFFOK HGVZOGFYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971096 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-XKTQNOIPSA-N WQZGKKKJIJFFOK XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971097 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-FQJSGBEDSA-N WQZGKKKJIJFFOK FQJSGBEDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971098 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-GNFDWLABSA-N WQZGKKKJIJFFOK GNFDWLABSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6992021 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-DSOBHZJASA-N WQZGKKKJIJFFOK DSOBHZJASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 6992084 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1 WQZGKKKJIJFFOK-QYESYBIKSA-N WQZGKKKJIJFFOK QYESYBIKSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7018164 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-FDROIEKHSA-N WQZGKKKJIJFFOK FDROIEKHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7043897 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-BSQWINAVSA-N WQZGKKKJIJFFOK BSQWINAVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7044038 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-RXRWUWDJSA-N WQZGKKKJIJFFOK RXRWUWDJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7098663 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-TVIMKVIFSA-N WQZGKKKJIJFFOK TVIMKVIFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7098664 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-RDQKPOQOSA-N WQZGKKKJIJFFOK RDQKPOQOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 7157007 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-YDMGZANHSA-N WQZGKKKJIJFFOK YDMGZANHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 10130220 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-QRXFDPRISA-N WQZGKKKJIJFFOK QRXFDPRISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 10219674 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-VSOAQEOCSA-N WQZGKKKJIJFFOK VSOAQEOCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11019447 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-CGDLOXFJSA-N WQZGKKKJIJFFOK CGDLOXFJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11030410 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-ZNVMLXAYSA-N WQZGKKKJIJFFOK ZNVMLXAYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11651921 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-RUTHBDMASA-N WQZGKKKJIJFFOK RUTHBDMASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 11970126 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6-/m0/s1 WQZGKKKJIJFFOK-VQKPLBBXSA-N WQZGKKKJIJFFOK VQKPLBBXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12003287 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-DHVFOXMCSA-N WQZGKKKJIJFFOK DHVFOXMCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285862 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6+/m0/s1 WQZGKKKJIJFFOK-ZMCJYFDISA-N WQZGKKKJIJFFOK ZMCJYFDISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285863 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-WLLFSWDISA-N WQZGKKKJIJFFOK WLLFSWDISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285868 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6-/m0/s1 WQZGKKKJIJFFOK-LHWNDFAXSA-N WQZGKKKJIJFFOK LHWNDFAXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285869 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6-/m0/s1 WQZGKKKJIJFFOK-VWILEDGWSA-N WQZGKKKJIJFFOK VWILEDGWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 12285879 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-HOWGCPQDSA-N WQZGKKKJIJFFOK HOWGCPQDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 16219580 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-AAILESKZSA-N WQZGKKKJIJFFOK AAILESKZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 21355827 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-MNQXGKBZSA-N WQZGKKKJIJFFOK MNQXGKBZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 22825318 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-SQHQMROCSA-N WQZGKKKJIJFFOK SQHQMROCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 23424086 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6+/m1/s1 WQZGKKKJIJFFOK-RERYJRLYSA-N WQZGKKKJIJFFOK RERYJRLYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802149 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6+/m0/s1 WQZGKKKJIJFFOK-NNGXUUBWSA-N WQZGKKKJIJFFOK NNGXUUBWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802163 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6+/m1/s1 WQZGKKKJIJFFOK-PRPIVIPDSA-N WQZGKKKJIJFFOK PRPIVIPDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802281 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6-/m1/s1 WQZGKKKJIJFFOK-PONXHQQXSA-N WQZGKKKJIJFFOK PONXHQQXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 24892722 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 WQZGKKKJIJFFOK-KNZZERQRSA-N WQZGKKKJIJFFOK KNZZERQRSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 42626680 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-CJDMGZMPSA-N WQZGKKKJIJFFOK CJDMGZMPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 44328781 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6+/m1/s1 WQZGKKKJIJFFOK-KYKSVUQTSA-N WQZGKKKJIJFFOK KYKSVUQTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 44328785 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-OOMLUFPTSA-N WQZGKKKJIJFFOK OOMLUFPTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 46780441 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-DLABPRKASA-N WQZGKKKJIJFFOK DLABPRKASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 46897877 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6+/m1/s1 WQZGKKKJIJFFOK-JPRIQSOUSA-N WQZGKKKJIJFFOK JPRIQSOUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 50939543 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m0/s1 WQZGKKKJIJFFOK-CQGHMCOMSA-N WQZGKKKJIJFFOK CQGHMCOMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 51340651 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6+/m0/s1 WQZGKKKJIJFFOK-DLGJCNIVSA-N WQZGKKKJIJFFOK DLGJCNIVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 54445182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-QBVPYQBTSA-N WQZGKKKJIJFFOK QBVPYQBTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57197748 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6+/m0/s1 WQZGKKKJIJFFOK-CWNAXSOCSA-N WQZGKKKJIJFFOK CWNAXSOCSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57288387 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-JTXZBJEUSA-N WQZGKKKJIJFFOK JTXZBJEUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57483528 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-WJKXPPNPSA-N WQZGKKKJIJFFOK WJKXPPNPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57691826 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-SHEBHEFLSA-N WQZGKKKJIJFFOK SHEBHEFLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 57973135 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-FSYDCIOZSA-N WQZGKKKJIJFFOK FSYDCIOZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265153 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-KDQFUJBMSA-N WQZGKKKJIJFFOK KDQFUJBMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265160 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6-/m0/s1 WQZGKKKJIJFFOK-NIHZUXLUSA-N WQZGKKKJIJFFOK NIHZUXLUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265166 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6+/m1/s1 WQZGKKKJIJFFOK-SADXIQTQSA-N WQZGKKKJIJFFOK SADXIQTQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265178 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6-/m0/s1 WQZGKKKJIJFFOK-RRQSDHDTSA-N WQZGKKKJIJFFOK RRQSDHDTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265190 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6+/m0/s1 WQZGKKKJIJFFOK-PVAGWHCHSA-N WQZGKKKJIJFFOK PVAGWHCHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58265196 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6-/m1/s1 WQZGKKKJIJFFOK-AMXSVAROSA-N WQZGKKKJIJFFOK AMXSVAROSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58300638 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6-/m0/s1 WQZGKKKJIJFFOK-DTUOTYQVSA-N WQZGKKKJIJFFOK DTUOTYQVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58594768 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m0/s1 WQZGKKKJIJFFOK-WLQJOSRKSA-N WQZGKKKJIJFFOK WLQJOSRKSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58595959 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-HPMMZZLJSA-N WQZGKKKJIJFFOK HPMMZZLJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58618581 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-ZZRYAAOLSA-N WQZGKKKJIJFFOK ZZRYAAOLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 58969552 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-BXPUDQMHSA-N WQZGKKKJIJFFOK BXPUDQMHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59034276 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6+/m0/s1 WQZGKKKJIJFFOK-ZRQRGZIASA-N WQZGKKKJIJFFOK ZRQRGZIASA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59036328 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-XKOXVXMFSA-N WQZGKKKJIJFFOK XKOXVXMFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59040622 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6+/m0/s1 WQZGKKKJIJFFOK-RONUKJSZSA-N WQZGKKKJIJFFOK RONUKJSZSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59083882 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m0/s1 WQZGKKKJIJFFOK-UZJJNQGWSA-N WQZGKKKJIJFFOK UZJJNQGWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59105109 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-FSQJTOPWSA-N WQZGKKKJIJFFOK FSQJTOPWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59146659 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-CYIBZDSHSA-N WQZGKKKJIJFFOK CYIBZDSHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59383280 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZNUJPQJNSA-N WQZGKKKJIJFFOK ZNUJPQJNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59445439 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6?/m1/s1 WQZGKKKJIJFFOK-JNIHGJSFSA-N WQZGKKKJIJFFOK JNIHGJSFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59886072 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6+/m0/s1 WQZGKKKJIJFFOK-ULSIHODXSA-N WQZGKKKJIJFFOK ULSIHODXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 59965103 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6+/m0/s1 WQZGKKKJIJFFOK-BWQZKHCESA-N WQZGKKKJIJFFOK BWQZKHCESA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 60052896 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-ZUEQSLHLSA-N WQZGKKKJIJFFOK ZUEQSLHLSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 60078648 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-DOGODKFUSA-N WQZGKKKJIJFFOK DOGODKFUSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 66629908 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6?/m0/s1 WQZGKKKJIJFFOK-MABNUZFQSA-N WQZGKKKJIJFFOK MABNUZFQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67518639 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-NFKCNOQISA-N WQZGKKKJIJFFOK NFKCNOQISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67615000 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6-/m0/s1 WQZGKKKJIJFFOK-UDGFGKMYSA-N WQZGKKKJIJFFOK UDGFGKMYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67615455 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-SPZCMYQFSA-N WQZGKKKJIJFFOK SPZCMYQFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67641738 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-DTTIRJDISA-N WQZGKKKJIJFFOK DTTIRJDISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67938791 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6-/m1/s1 WQZGKKKJIJFFOK-DIHCEYMBSA-N WQZGKKKJIJFFOK DIHCEYMBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67944215 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5+,6+/m1/s1 WQZGKKKJIJFFOK-AGPGYFGTSA-N WQZGKKKJIJFFOK AGPGYFGTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67944290 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-UVXFQJJISA-N WQZGKKKJIJFFOK UVXFQJJISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 67950444 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-VXXYDKAOSA-N WQZGKKKJIJFFOK VXXYDKAOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 68167579 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5?,6-/m1/s1 WQZGKKKJIJFFOK-RCSKTBSMSA-N WQZGKKKJIJFFOK RCSKTBSMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 68324677 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6?/m0/s1 WQZGKKKJIJFFOK-ZHRPZNFJSA-N WQZGKKKJIJFFOK ZHRPZNFJSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 68334110 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-CDWCLROHSA-N WQZGKKKJIJFFOK CDWCLROHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 69528681 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-UWWPDOAWSA-N WQZGKKKJIJFFOK UWWPDOAWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 70443535 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-BKAHITNQSA-N WQZGKKKJIJFFOK BKAHITNQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 70543261 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6?/m0/s1 WQZGKKKJIJFFOK-LPMQCSPOSA-N WQZGKKKJIJFFOK LPMQCSPOSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 71317182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m1/s1 WQZGKKKJIJFFOK-ATJJXCEKSA-N WQZGKKKJIJFFOK ATJJXCEKSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 75357255 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m0/s1 WQZGKKKJIJFFOK-ZVGIEJTISA-N WQZGKKKJIJFFOK ZVGIEJTISA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 86278404 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-MCPPVLNHSA-N WQZGKKKJIJFFOK MCPPVLNHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 88974141 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6?/m1/s1 WQZGKKKJIJFFOK-CMTIFBIWSA-N WQZGKKKJIJFFOK CMTIFBIWSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89000581 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6-/m1/s1 WQZGKKKJIJFFOK-VCTJCEEESA-N WQZGKKKJIJFFOK VCTJCEEESA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H](C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89200515 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5+,6-/m0/s1 WQZGKKKJIJFFOK-AOHHLDIBSA-N WQZGKKKJIJFFOK AOHHLDIBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89332529 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-BPZYSUPHSA-N WQZGKKKJIJFFOK BPZYSUPHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89374440 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m0/s1 WQZGKKKJIJFFOK-GKRJETNYSA-N WQZGKKKJIJFFOK GKRJETNYSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89424182 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6+/m1/s1 WQZGKKKJIJFFOK-CQJHRQODSA-N WQZGKKKJIJFFOK CQJHRQODSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 89742272 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4?,5+,6?/m0/s1 WQZGKKKJIJFFOK-XFTRLBCNSA-N WQZGKKKJIJFFOK XFTRLBCNSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90057933 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-NPGRKEFMSA-N WQZGKKKJIJFFOK NPGRKEFMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90159939 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-DXXHDWLVSA-N WQZGKKKJIJFFOK DXXHDWLVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90346255 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m0/s1 WQZGKKKJIJFFOK-YUDLVWPHSA-N WQZGKKKJIJFFOK YUDLVWPHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1C(C(C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90781811 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-YUPKOCPMSA-N WQZGKKKJIJFFOK YUPKOCPMSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 90895196 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5+,6-/m1/s1 WQZGKKKJIJFFOK-DXQLJALPSA-N WQZGKKKJIJFFOK DXQLJALPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 91057721 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6+/m0/s1 WQZGKKKJIJFFOK-MIVSUZDFSA-N WQZGKKKJIJFFOK MIVSUZDFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,4S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 117633116 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6-/m0/s1 WQZGKKKJIJFFOK-GQNBSWLHSA-N WQZGKKKJIJFFOK GQNBSWLHSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@@H](C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 117768413 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5-,6-/m1/s1 WQZGKKKJIJFFOK-WEQWMYSDSA-N WQZGKKKJIJFFOK WEQWMYSDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C(C([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 117938207 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5?,6-/m1/s1 WQZGKKKJIJFFOK-VAKCHCAXSA-N WQZGKKKJIJFFOK VAKCHCAXSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 118924468 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4-,5?,6?/m1/s1 WQZGKKKJIJFFOK-CEBZSESTSA-N WQZGKKKJIJFFOK CEBZSESTSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C([C@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 122522140 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m1/s1 WQZGKKKJIJFFOK-CMDJPFJESA-N WQZGKKKJIJFFOK CMDJPFJESA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1C(C([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 125353406 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5-,6+/m1/s1 WQZGKKKJIJFFOK-FNJWJNBVSA-N WQZGKKKJIJFFOK FNJWJNBVSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C(C1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 126704391 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6-/m0/s1 WQZGKKKJIJFFOK-ZVXKLMNQSA-N WQZGKKKJIJFFOK ZVXKLMNQSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C(C([C@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 131842051 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-COOOUOMPSA-N WQZGKKKJIJFFOK COOOUOMPSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 131966764 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5?,6+/m0/s1 WQZGKKKJIJFFOK-QJPFHZKDSA-N WQZGKKKJIJFFOK QJPFHZKDSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@H]1[C@H](C(C([C@@H](O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 134695353 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5+,6?/m1/s1 WQZGKKKJIJFFOK-MXPGDBPBSA-N WQZGKKKJIJFFOK MXPGDBPBSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (4S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 134860471 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4+,5?,6?/m1/s1 WQZGKKKJIJFFOK-WEZQSMRSSA-N WQZGKKKJIJFFOK WEZQSMRSSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1C([C@@H](C(C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 142119910 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4?,5-,6?/m1/s1 WQZGKKKJIJFFOK-KBXJYLTFSA-N WQZGKKKJIJFFOK KBXJYLTFSA 2 C6H12O6 180.063388 4 5 2.8456682842407846 C([C@@H]1[C@H](C([C@H](C(O1)O)O)O)O)O 1.8267821960344066 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 2-(hydroxymethyl)oxane-2,3,4,5-tetrol 3426 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N LKDRXBCSQODPBY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C(C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 24310 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 LKDRXBCSQODPBY-ARQDHWQXSA-N LKDRXBCSQODPBY ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439192 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N LKDRXBCSQODPBY AMVSKUEXSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439304 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 LKDRXBCSQODPBY-IANNHFEVSA-N LKDRXBCSQODPBY IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439312 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N LKDRXBCSQODPBY OEXCPVAWSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 440545 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 LKDRXBCSQODPBY-ZXXMMSQZSA-N LKDRXBCSQODPBY ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 441036 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LKDRXBCSQODPBY-JDJSBBGDSA-N LKDRXBCSQODPBY JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 441484 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 LKDRXBCSQODPBY-BGPJRJDNSA-N LKDRXBCSQODPBY BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 2723872 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 2724552 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 LKDRXBCSQODPBY-VANKVMQKSA-N LKDRXBCSQODPBY VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 5317407 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LKDRXBCSQODPBY-KVTDHHQDSA-N LKDRXBCSQODPBY KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 5321401 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5-,6-/m1/s1 LKDRXBCSQODPBY-YMFWUOAHSA-N LKDRXBCSQODPBY YMFWUOAHSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6432703 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 LKDRXBCSQODPBY-AZGQCCRYSA-N LKDRXBCSQODPBY AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6915737 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 LKDRXBCSQODPBY-SLPGGIOYSA-N LKDRXBCSQODPBY SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971020 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LKDRXBCSQODPBY-JGWLITMVSA-N LKDRXBCSQODPBY JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971021 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 LKDRXBCSQODPBY-MOJAZDJTSA-N LKDRXBCSQODPBY MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6971099 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 LKDRXBCSQODPBY-BXKVDMCESA-N LKDRXBCSQODPBY BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 6992107 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 LKDRXBCSQODPBY-FSIIMWSLSA-N LKDRXBCSQODPBY FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10130221 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 LKDRXBCSQODPBY-KAZBKCHUSA-N LKDRXBCSQODPBY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10130228 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 LKDRXBCSQODPBY-NNXAEHONSA-N LKDRXBCSQODPBY NNXAEHONSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10154314 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 LKDRXBCSQODPBY-UNTFVMJOSA-N LKDRXBCSQODPBY UNTFVMJOSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 10176372 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 LKDRXBCSQODPBY-KCDKBNATSA-N LKDRXBCSQODPBY KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 11355843 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 LKDRXBCSQODPBY-NSHGFSBMSA-N LKDRXBCSQODPBY NSHGFSBMSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 14408225 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 LKDRXBCSQODPBY-DPYQTVNSSA-N LKDRXBCSQODPBY DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 15559359 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m0/s1 LKDRXBCSQODPBY-JMSAOHGTSA-N LKDRXBCSQODPBY JMSAOHGTSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H]([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 22814148 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m1/s1 LKDRXBCSQODPBY-GQNXIQCSSA-N LKDRXBCSQODPBY GQNXIQCSSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 24802515 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 LKDRXBCSQODPBY-YTCQNVEASA-N LKDRXBCSQODPBY YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 45039313 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 LKDRXBCSQODPBY-WGDKFINWSA-N LKDRXBCSQODPBY WGDKFINWSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 51340644 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m1/s1 LKDRXBCSQODPBY-CERMHHMHSA-N LKDRXBCSQODPBY CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 51340682 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 LKDRXBCSQODPBY-HPASCFBVSA-N LKDRXBCSQODPBY HPASCFBVSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 57745769 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m0/s1 LKDRXBCSQODPBY-CHJPALPBSA-N LKDRXBCSQODPBY CHJPALPBSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 59575442 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m0/s1 LKDRXBCSQODPBY-KIFFQIORSA-N LKDRXBCSQODPBY KIFFQIORSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 59875236 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6?/m0/s1 LKDRXBCSQODPBY-ALMVMMGASA-N LKDRXBCSQODPBY ALMVMMGASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H](C(C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 71751872 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m0/s1 LKDRXBCSQODPBY-LRUBVUKESA-N LKDRXBCSQODPBY LRUBVUKESA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 71752285 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 LKDRXBCSQODPBY-JTSAIASGSA-N LKDRXBCSQODPBY JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H](C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89015893 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m1/s1 LKDRXBCSQODPBY-YLZRJQLMSA-N LKDRXBCSQODPBY YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89174364 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5-,6?/m0/s1 LKDRXBCSQODPBY-CTQIIAAMSA-N LKDRXBCSQODPBY CTQIIAAMSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89333506 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m1/s1 LKDRXBCSQODPBY-UEPKTDPCSA-N LKDRXBCSQODPBY UEPKTDPCSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C([C@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89345843 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5-,6+/m1/s1 LKDRXBCSQODPBY-CNKSGKBASA-N LKDRXBCSQODPBY CNKSGKBASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C([C@H]([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89360325 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m1/s1 LKDRXBCSQODPBY-GWVKGMJFSA-N LKDRXBCSQODPBY GWVKGMJFSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89360759 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6-/m1/s1 LKDRXBCSQODPBY-ZPQYLTHOSA-N LKDRXBCSQODPBY ZPQYLTHOSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89363316 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5+,6-/m1/s1 LKDRXBCSQODPBY-JPCDQAEASA-N LKDRXBCSQODPBY JPCDQAEASA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 89810855 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 LKDRXBCSQODPBY-OMMKOOBNSA-N LKDRXBCSQODPBY OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 91329420 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m0/s1 LKDRXBCSQODPBY-JKRBRZMLSA-N LKDRXBCSQODPBY JKRBRZMLSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H](C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 91654167 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m0/s1 LKDRXBCSQODPBY-KKHOPBGESA-N LKDRXBCSQODPBY KKHOPBGESA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H]([C@H](C(C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 129275707 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m1/s1 LKDRXBCSQODPBY-IHKGAJJJSA-N LKDRXBCSQODPBY IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H](C(C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 130839859 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-RBIOSCOISA-N LKDRXBCSQODPBY RBIOSCOISA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C([C@H]([C@@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 133621853 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m0/s1 LKDRXBCSQODPBY-FYCPLRARSA-N LKDRXBCSQODPBY FYCPLRARSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@@H](C(C([C@@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 134546532 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5-,6?/m1/s1 LKDRXBCSQODPBY-SZIDTYJOSA-N LKDRXBCSQODPBY SZIDTYJOSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C([C@H](C(O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 135041916 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 LKDRXBCSQODPBY-DUVQVXGLSA-N LKDRXBCSQODPBY DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1[C@H]([C@H](C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 137705955 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m1/s1 LKDRXBCSQODPBY-LTQQEKPISA-N LKDRXBCSQODPBY LTQQEKPISA 2 C6H12O6 180.063388 5 5 2.69015731859903 C1C(C(C([C@](O1)(CO)O)O)O)O 1.807282351045528 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 439601 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 LPZIZDWZKIXVRZ-DUVQVXGLSA-N LPZIZDWZKIXVRZ DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 441479 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LPZIZDWZKIXVRZ-KVTDHHQDSA-N LPZIZDWZKIXVRZ KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 3-(hydroxymethyl)oxane-2,3,4,5-tetrol 4631223 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2 LPZIZDWZKIXVRZ-UHFFFAOYSA-N LPZIZDWZKIXVRZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1C(C(C(C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 92212878 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 LPZIZDWZKIXVRZ-ARQDHWQXSA-N LPZIZDWZKIXVRZ ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 102299119 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 LPZIZDWZKIXVRZ-JTSAIASGSA-N LPZIZDWZKIXVRZ JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130756128 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 LPZIZDWZKIXVRZ-YTCQNVEASA-N LPZIZDWZKIXVRZ YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130761715 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 LPZIZDWZKIXVRZ-AZGQCCRYSA-N LPZIZDWZKIXVRZ AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130762567 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 LPZIZDWZKIXVRZ-HPASCFBVSA-N LPZIZDWZKIXVRZ HPASCFBVSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 130977573 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 LPZIZDWZKIXVRZ-MOJAZDJTSA-N LPZIZDWZKIXVRZ MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 131018314 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LPZIZDWZKIXVRZ-VRPWFDPXSA-N LPZIZDWZKIXVRZ VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H](C([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 131156074 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LPZIZDWZKIXVRZ-JDJSBBGDSA-N LPZIZDWZKIXVRZ JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H](C([C@@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 131159459 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 LPZIZDWZKIXVRZ-VANKVMQKSA-N LPZIZDWZKIXVRZ VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 133680436 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m1/s1 LPZIZDWZKIXVRZ-CERMHHMHSA-N LPZIZDWZKIXVRZ CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@H]([C@H]([C@](C(O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol 134823889 InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 LPZIZDWZKIXVRZ-BXKVDMCESA-N LPZIZDWZKIXVRZ BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.6398226237001317 C1[C@@H]([C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.796669442609717 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 716 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2 RFSUNEUAIZKAJO-UHFFFAOYSA-N RFSUNEUAIZKAJO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1C(C(C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 439163 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 RFSUNEUAIZKAJO-VRPWFDPXSA-N RFSUNEUAIZKAJO VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 439553 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 RFSUNEUAIZKAJO-AZGQCCRYSA-N RFSUNEUAIZKAJO AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 439709 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 RFSUNEUAIZKAJO-ARQDHWQXSA-N RFSUNEUAIZKAJO ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11008518 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 RFSUNEUAIZKAJO-AMVSKUEXSA-N RFSUNEUAIZKAJO AMVSKUEXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11105942 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 RFSUNEUAIZKAJO-ZXXMMSQZSA-N RFSUNEUAIZKAJO ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11378852 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 RFSUNEUAIZKAJO-JDJSBBGDSA-N RFSUNEUAIZKAJO JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 11769129 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 RFSUNEUAIZKAJO-NSHGFSBMSA-N RFSUNEUAIZKAJO NSHGFSBMSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306006 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 RFSUNEUAIZKAJO-KVTDHHQDSA-N RFSUNEUAIZKAJO KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306007 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 RFSUNEUAIZKAJO-BGPJRJDNSA-N RFSUNEUAIZKAJO BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306011 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 RFSUNEUAIZKAJO-FSIIMWSLSA-N RFSUNEUAIZKAJO FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306012 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 RFSUNEUAIZKAJO-VANKVMQKSA-N RFSUNEUAIZKAJO VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306013 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 RFSUNEUAIZKAJO-DPYQTVNSSA-N RFSUNEUAIZKAJO DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306014 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 RFSUNEUAIZKAJO-MOJAZDJTSA-N RFSUNEUAIZKAJO MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306015 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 RFSUNEUAIZKAJO-NNXAEHONSA-N RFSUNEUAIZKAJO NNXAEHONSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 12306016 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 RFSUNEUAIZKAJO-OEXCPVAWSA-N RFSUNEUAIZKAJO OEXCPVAWSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15942891 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 RFSUNEUAIZKAJO-UNTFVMJOSA-N RFSUNEUAIZKAJO UNTFVMJOSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 21581131 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 RFSUNEUAIZKAJO-KAZBKCHUSA-N RFSUNEUAIZKAJO KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 24755524 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 RFSUNEUAIZKAJO-JGWLITMVSA-N RFSUNEUAIZKAJO JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 24755531 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 RFSUNEUAIZKAJO-IANNHFEVSA-N RFSUNEUAIZKAJO IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 50990586 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m0/s1 RFSUNEUAIZKAJO-JMSAOHGTSA-N RFSUNEUAIZKAJO JMSAOHGTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 58798223 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m0/s1 RFSUNEUAIZKAJO-UQIFEBIISA-N RFSUNEUAIZKAJO UQIFEBIISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 59105060 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 RFSUNEUAIZKAJO-WGDKFINWSA-N RFSUNEUAIZKAJO WGDKFINWSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H](C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 59642118 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 RFSUNEUAIZKAJO-JTSAIASGSA-N RFSUNEUAIZKAJO JTSAIASGSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1[C@@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 59748470 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6+/m1/s1 RFSUNEUAIZKAJO-CNKSGKBASA-N RFSUNEUAIZKAJO CNKSGKBASA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 60078501 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m0/s1 RFSUNEUAIZKAJO-DQBDMIDPSA-N RFSUNEUAIZKAJO DQBDMIDPSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 60109622 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m0/s1 RFSUNEUAIZKAJO-DDVDLICKSA-N RFSUNEUAIZKAJO DDVDLICKSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 66809988 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6+/m1/s1 RFSUNEUAIZKAJO-IHKGAJJJSA-N RFSUNEUAIZKAJO IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C(C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 68009591 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5-,6-/m1/s1 RFSUNEUAIZKAJO-UEPKTDPCSA-N RFSUNEUAIZKAJO UEPKTDPCSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 68015592 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6-/m1/s1 RFSUNEUAIZKAJO-YLZRJQLMSA-N RFSUNEUAIZKAJO YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C(C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3S,4R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69261724 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m0/s1 RFSUNEUAIZKAJO-CHJPALPBSA-N RFSUNEUAIZKAJO CHJPALPBSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3R,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69261935 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6?/m1/s1 RFSUNEUAIZKAJO-WATOWXBHSA-N RFSUNEUAIZKAJO WATOWXBHSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69261937 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5-,6+/m0/s1 RFSUNEUAIZKAJO-SUEJFIHSSA-N RFSUNEUAIZKAJO SUEJFIHSSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 71529761 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 RFSUNEUAIZKAJO-SLPGGIOYSA-N RFSUNEUAIZKAJO SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 89810242 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 RFSUNEUAIZKAJO-BXKVDMCESA-N RFSUNEUAIZKAJO BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 89810768 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 RFSUNEUAIZKAJO-OMMKOOBNSA-N RFSUNEUAIZKAJO OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90159920 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m1/s1 RFSUNEUAIZKAJO-NQAPHZHOSA-N RFSUNEUAIZKAJO NQAPHZHOSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@@H]1C([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90346952 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6?/m1/s1 RFSUNEUAIZKAJO-RBIOSCOISA-N RFSUNEUAIZKAJO RBIOSCOISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@@H](C(O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90347094 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5?,6+/m1/s1 RFSUNEUAIZKAJO-IJBOSRHISA-N RFSUNEUAIZKAJO IJBOSRHISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H](C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 117935612 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6+/m1/s1 RFSUNEUAIZKAJO-SSGXUJNVSA-N RFSUNEUAIZKAJO SSGXUJNVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130330404 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m1/s1 RFSUNEUAIZKAJO-LTQQEKPISA-N RFSUNEUAIZKAJO LTQQEKPISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1C(C([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2R,3S,4S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130841329 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4-,5+,6-/m1/s1 RFSUNEUAIZKAJO-JPCDQAEASA-N RFSUNEUAIZKAJO JPCDQAEASA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S,3R,4S,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 134694323 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 RFSUNEUAIZKAJO-KCDKBNATSA-N RFSUNEUAIZKAJO KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C([C@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.63572925867113 696.0;1156.0;1156.0;708.0;1156.0 (2S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 146158363 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3?,4?,5?,6-/m0/s1 RFSUNEUAIZKAJO-XIURSDRTSA-N RFSUNEUAIZKAJO XIURSDRTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C(C1C(C([C@@](O1)(CO)O)O)O)O 1.7756248899150107 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 15699555 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 XULYGFMRZJHJSA-HPASCFBVSA-N XULYGFMRZJHJSA HPASCFBVSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130758902 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 XULYGFMRZJHJSA-UNTFVMJOSA-N XULYGFMRZJHJSA UNTFVMJOSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130824771 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 XULYGFMRZJHJSA-WGDKFINWSA-N XULYGFMRZJHJSA WGDKFINWSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130874602 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 XULYGFMRZJHJSA-VANKVMQKSA-N XULYGFMRZJHJSA VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 130953927 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5?,6+/m1/s1 XULYGFMRZJHJSA-JTSAIASGSA-N XULYGFMRZJHJSA JTSAIASGSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@]([C@H](C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5S)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131017807 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 XULYGFMRZJHJSA-OMMKOOBNSA-N XULYGFMRZJHJSA OMMKOOBNSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131043583 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 XULYGFMRZJHJSA-MOJAZDJTSA-N XULYGFMRZJHJSA MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131043584 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 XULYGFMRZJHJSA-DPYQTVNSSA-N XULYGFMRZJHJSA DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@@]([C@H]([C@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol 131178402 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 XULYGFMRZJHJSA-JGWLITMVSA-N XULYGFMRZJHJSA JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1[C@H]([C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 4-(hydroxymethyl)oxane-2,3,4,5-tetrol 133668912 InChI=1S/C6H12O6/c7-2-6(11)3(8)1-12-5(10)4(6)9/h3-5,7-11H,1-2H2 XULYGFMRZJHJSA-UHFFFAOYSA-N XULYGFMRZJHJSA UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.5170539509344043 C1C(C(C(C(O1)O)O)(CO)O)O 1.7574949213805962 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 9920533 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-DVKNGEFBSA-N AVVWPBAENSWJCB DVKNGEFBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 10965116 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 AVVWPBAENSWJCB-GASJEMHNSA-N AVVWPBAENSWJCB GASJEMHNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11019448 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-DGPNFKTASA-N AVVWPBAENSWJCB DGPNFKTASA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11105941 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-IVMDWMLBSA-N AVVWPBAENSWJCB IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11137711 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-UKFBFLRUSA-N AVVWPBAENSWJCB UKFBFLRUSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11309871 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-QZABAPFNSA-N AVVWPBAENSWJCB QZABAPFNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11355845 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-YJRYQGEOSA-N AVVWPBAENSWJCB YJRYQGEOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11480803 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-HOWGCPQDSA-N AVVWPBAENSWJCB HOWGCPQDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 12082513 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-YIDFTEPTSA-N AVVWPBAENSWJCB YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 12091582 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2 AVVWPBAENSWJCB-UHFFFAOYSA-N AVVWPBAENSWJCB UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C(C1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 15560221 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-SPZCMYQFSA-N AVVWPBAENSWJCB SPZCMYQFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560222 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-RSVSWTKNSA-N AVVWPBAENSWJCB RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560223 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-RDQKPOQOSA-N AVVWPBAENSWJCB RDQKPOQOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560224 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-FDROIEKHSA-N AVVWPBAENSWJCB FDROIEKHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560225 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-URLGYRAOSA-N AVVWPBAENSWJCB URLGYRAOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560226 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-QBFJYBIGSA-N AVVWPBAENSWJCB QBFJYBIGSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560227 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-FPRJBGLDSA-N AVVWPBAENSWJCB FPRJBGLDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560228 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-PQMKYFCFSA-N AVVWPBAENSWJCB PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560229 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-RWOPYEJCSA-N AVVWPBAENSWJCB RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560230 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-QRXFDPRISA-N AVVWPBAENSWJCB QRXFDPRISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 15560231 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-CWNAXSOCSA-N AVVWPBAENSWJCB CWNAXSOCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 15560232 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 AVVWPBAENSWJCB-WHZQZERISA-N AVVWPBAENSWJCB WHZQZERISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21145993 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-CBPJZXOFSA-N AVVWPBAENSWJCB CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627865 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-RXRWUWDJSA-N AVVWPBAENSWJCB RXRWUWDJSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627866 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-AIECOIEWSA-N AVVWPBAENSWJCB AIECOIEWSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627867 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-PHYPRBDBSA-N AVVWPBAENSWJCB PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627868 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-TVIMKVIFSA-N AVVWPBAENSWJCB TVIMKVIFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 21627869 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-VFUOTHLCSA-N AVVWPBAENSWJCB VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 24883457 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-GNFDWLABSA-N AVVWPBAENSWJCB GNFDWLABSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 24883458 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-BYIBVSMXSA-N AVVWPBAENSWJCB BYIBVSMXSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53249955 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-HGVZOGFYSA-N AVVWPBAENSWJCB HGVZOGFYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664872 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-BSQWINAVSA-N AVVWPBAENSWJCB BSQWINAVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664873 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-CGDLOXFJSA-N AVVWPBAENSWJCB CGDLOXFJSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664874 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-DSOBHZJASA-N AVVWPBAENSWJCB DSOBHZJASA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664875 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-FQJSGBEDSA-N AVVWPBAENSWJCB FQJSGBEDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664876 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-GKFJPSPNSA-N AVVWPBAENSWJCB GKFJPSPNSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664877 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-JFNONXLTSA-N AVVWPBAENSWJCB JFNONXLTSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664878 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-MDMQIMBFSA-N AVVWPBAENSWJCB MDMQIMBFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664879 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 AVVWPBAENSWJCB-QTVWNMPRSA-N AVVWPBAENSWJCB QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664880 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-QYESYBIKSA-N AVVWPBAENSWJCB QYESYBIKSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664881 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-RUTHBDMASA-N AVVWPBAENSWJCB RUTHBDMASA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664882 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 AVVWPBAENSWJCB-SVZMEOIVSA-N AVVWPBAENSWJCB SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664883 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-XKTQNOIPSA-N AVVWPBAENSWJCB XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664884 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 AVVWPBAENSWJCB-ZNVMLXAYSA-N AVVWPBAENSWJCB ZNVMLXAYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 53664885 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-ZSNZIGRDSA-N AVVWPBAENSWJCB ZSNZIGRDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 57473720 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-KGJVWPDLSA-N AVVWPBAENSWJCB KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 57789727 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-SKPOKGJISA-N AVVWPBAENSWJCB SKPOKGJISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 58265149 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-ZOOOAEIMSA-N AVVWPBAENSWJCB ZOOOAEIMSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 58265155 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6-/m1/s1 AVVWPBAENSWJCB-WEQWMYSDSA-N AVVWPBAENSWJCB WEQWMYSDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 58265168 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6-/m0/s1 AVVWPBAENSWJCB-KWWYPYHUSA-N AVVWPBAENSWJCB KWWYPYHUSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1C(C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 59642117 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5-,6+/m1/s1 AVVWPBAENSWJCB-DKRXKTQISA-N AVVWPBAENSWJCB DKRXKTQISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C(C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 59908663 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-RAZSKAIPSA-N AVVWPBAENSWJCB RAZSKAIPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949235 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6-/m1/s1 AVVWPBAENSWJCB-DIHCEYMBSA-N AVVWPBAENSWJCB DIHCEYMBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949236 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6+/m1/s1 AVVWPBAENSWJCB-UVXFQJJISA-N AVVWPBAENSWJCB UVXFQJJISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949237 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6+/m1/s1 AVVWPBAENSWJCB-DXXHDWLVSA-N AVVWPBAENSWJCB DXXHDWLVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949238 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6+/m0/s1 AVVWPBAENSWJCB-ZMCJYFDISA-N AVVWPBAENSWJCB ZMCJYFDISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949239 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-MIVSUZDFSA-N AVVWPBAENSWJCB MIVSUZDFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949240 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6+/m0/s1 AVVWPBAENSWJCB-ULSIHODXSA-N AVVWPBAENSWJCB ULSIHODXSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949241 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6+/m1/s1 AVVWPBAENSWJCB-AGPGYFGTSA-N AVVWPBAENSWJCB AGPGYFGTSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949242 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-UIFWKFPGSA-N AVVWPBAENSWJCB UIFWKFPGSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949243 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6-/m0/s1 AVVWPBAENSWJCB-CPDJYNPJSA-N AVVWPBAENSWJCB CPDJYNPJSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949244 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6-/m1/s1 AVVWPBAENSWJCB-DXQLJALPSA-N AVVWPBAENSWJCB DXQLJALPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949245 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6-/m0/s1 AVVWPBAENSWJCB-DTTIRJDISA-N AVVWPBAENSWJCB DTTIRJDISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949246 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-FNJWJNBVSA-N AVVWPBAENSWJCB FNJWJNBVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3S,4R,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949247 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6-/m1/s1 AVVWPBAENSWJCB-XKOXVXMFSA-N AVVWPBAENSWJCB XKOXVXMFSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 67949248 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5-,6-/m0/s1 AVVWPBAENSWJCB-WQBDSHSPSA-N AVVWPBAENSWJCB WQBDSHSPSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 68886159 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6-/m0/s1 AVVWPBAENSWJCB-UDGFGKMYSA-N AVVWPBAENSWJCB UDGFGKMYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 69116425 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-DHVFOXMCSA-N AVVWPBAENSWJCB DHVFOXMCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4S,5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 69507775 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4+,5+,6?/m0/s1 AVVWPBAENSWJCB-MABNUZFQSA-N AVVWPBAENSWJCB MABNUZFQSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 69617265 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 AVVWPBAENSWJCB-SXUWKVJYSA-N AVVWPBAENSWJCB SXUWKVJYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 70094729 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-YDMGZANHSA-N AVVWPBAENSWJCB YDMGZANHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,4S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 89027792 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4?,5?,6-/m0/s1 AVVWPBAENSWJCB-BPZYSUPHSA-N AVVWPBAENSWJCB BPZYSUPHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H](C1[C@H](C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,4S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 89027819 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4?,5?,6+/m0/s1 AVVWPBAENSWJCB-FMLFCWGMSA-N AVVWPBAENSWJCB FMLFCWGMSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H](C1[C@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 89300816 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5?,6+/m1/s1 AVVWPBAENSWJCB-PRPIVIPDSA-N AVVWPBAENSWJCB PRPIVIPDSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C(C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 90276981 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 AVVWPBAENSWJCB-VSOAQEOCSA-N AVVWPBAENSWJCB VSOAQEOCSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 91853894 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-ZZWDRFIYSA-N AVVWPBAENSWJCB ZZWDRFIYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118080637 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1 AVVWPBAENSWJCB-WLLFSWDISA-N AVVWPBAENSWJCB WLLFSWDISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H](C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118080638 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4?,5-,6+/m1/s1 AVVWPBAENSWJCB-MCPPVLNHSA-N AVVWPBAENSWJCB MCPPVLNHSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1[C@H](C([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118082082 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-WVQXMEFOSA-N AVVWPBAENSWJCB WVQXMEFOSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118082083 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4-,5-,6-/m1/s1 AVVWPBAENSWJCB-XNUHKYLVSA-N AVVWPBAENSWJCB XNUHKYLVSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 129013887 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 AVVWPBAENSWJCB-KNZZERQRSA-N AVVWPBAENSWJCB KNZZERQRSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H](C1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,3R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 129302705 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4+,5+,6+/m0/s1 AVVWPBAENSWJCB-OLEMTINBSA-N AVVWPBAENSWJCB OLEMTINBSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C([C@H]([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 129307306 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5+,6+/m0/s1 AVVWPBAENSWJCB-YCGFGYMQSA-N AVVWPBAENSWJCB YCGFGYMQSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131083394 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5?,6+/m1/s1 AVVWPBAENSWJCB-LLXKQDMWSA-N AVVWPBAENSWJCB LLXKQDMWSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H](C1[C@@H]([C@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131102372 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5?,6?/m0/s1 AVVWPBAENSWJCB-QOYUTVISSA-N AVVWPBAENSWJCB QOYUTVISSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H](C1[C@@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3S,4S,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 131131095 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5-,6?/m0/s1 AVVWPBAENSWJCB-NFKCNOQISA-N AVVWPBAENSWJCB NFKCNOQISA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@H]([C@@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2S,3S,4S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131133344 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5?,6+/m1/s1 AVVWPBAENSWJCB-NURPGYHYSA-N AVVWPBAENSWJCB NURPGYHYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@H](C1[C@H]([C@@H]([C@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 135012779 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3?,4?,5+,6?/m0/s1 AVVWPBAENSWJCB-LOLVOYALSA-N AVVWPBAENSWJCB LOLVOYALSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C([C@@H]([C@@H]1C(C(C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (2R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 137349473 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3?,4?,5-,6+/m0/s1 AVVWPBAENSWJCB-GKRJETNYSA-N AVVWPBAENSWJCB GKRJETNYSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1C(C([C@@H](O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.4554757632746 448.0;1156.0;708.0;708.0 (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 137443132 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2?,3-,4-,5+,6?/m1/s1 AVVWPBAENSWJCB-DOGODKFUSA-N AVVWPBAENSWJCB DOGODKFUSA 2 C6H12O6 180.063388 4 5 2.410595054987332 C(C([C@H]1[C@@H]([C@H](C(O1)O)O)O)O)O 1.75135550730973 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15559616 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2 QQWKIYSNDOXBOU-UHFFFAOYSA-N QQWKIYSNDOXBOU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C(C1C(C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15559617 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 QQWKIYSNDOXBOU-ARQDHWQXSA-N QQWKIYSNDOXBOU ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H]([C@@]([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 15559618 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 QQWKIYSNDOXBOU-DUVQVXGLSA-N QQWKIYSNDOXBOU DUVQVXGLSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H]([C@@](C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 44603614 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m0/s1 QQWKIYSNDOXBOU-YTCQNVEASA-N QQWKIYSNDOXBOU YTCQNVEASA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@H]1[C@@H]([C@](C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (4S,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 57997989 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6?/m1/s1 QQWKIYSNDOXBOU-GWVKGMJFSA-N QQWKIYSNDOXBOU GWVKGMJFSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@@H](C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4S,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90744100 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 QQWKIYSNDOXBOU-IANNHFEVSA-N QQWKIYSNDOXBOU IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@@H](C([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 92466474 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 QQWKIYSNDOXBOU-KVTDHHQDSA-N QQWKIYSNDOXBOU KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H]([C@@]([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131154348 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 QQWKIYSNDOXBOU-JDJSBBGDSA-N QQWKIYSNDOXBOU JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H](C([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131174701 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6?/m1/s1 QQWKIYSNDOXBOU-GQNXIQCSSA-N QQWKIYSNDOXBOU GQNXIQCSSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H](C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131203511 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 QQWKIYSNDOXBOU-VRPWFDPXSA-N QQWKIYSNDOXBOU VRPWFDPXSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1[C@H](C([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 133620693 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4?,5?,6?/m1/s1 QQWKIYSNDOXBOU-OMEINRLFSA-N QQWKIYSNDOXBOU OMEINRLFSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@@H]1C(C(C(O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 134824462 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 QQWKIYSNDOXBOU-AZGQCCRYSA-N QQWKIYSNDOXBOU AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@H]1[C@@H]([C@]([C@@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol 134824480 InChI=1S/C6H12O6/c7-1-3-4(9)6(11,2-8)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1 QQWKIYSNDOXBOU-BXKVDMCESA-N QQWKIYSNDOXBOU BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.382973914576443 C([C@H]1[C@@H]([C@]([C@H](O1)O)(CO)O)O)O 1.7425137188636763 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 3,4,5,6-tetrahydroxyhexanoic acid 626 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11) PALQXFMLVVWXFD-UHFFFAOYSA-N PALQXFMLVVWXFD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C(C(C(C(CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoic acid 152195 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6-/m1/s1 PALQXFMLVVWXFD-ZMIZWQJLSA-N PALQXFMLVVWXFD ZMIZWQJLSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 188315 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1 PALQXFMLVVWXFD-KODRXGBYSA-N PALQXFMLVVWXFD KODRXGBYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R,5R)-3,4,5,6-tetrahydroxyhexanoic acid 5460167 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1 PALQXFMLVVWXFD-MRKVFDINSA-N PALQXFMLVVWXFD MRKVFDINSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4S,5S)-3,4,5,6-tetrahydroxyhexanoic acid 11571896 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6-/m0/s1 PALQXFMLVVWXFD-FKZODXBYSA-N PALQXFMLVVWXFD FKZODXBYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 92209471 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6-/m0/s1 PALQXFMLVVWXFD-RPDRRWSUSA-N PALQXFMLVVWXFD RPDRRWSUSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4S,5S)-3,4,5,6-tetrahydroxyhexanoic acid 122582415 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m1/s1 PALQXFMLVVWXFD-IWGUZYHVSA-N PALQXFMLVVWXFD IWGUZYHVSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R,5S)-3,4,5,6-tetrahydroxyhexanoic acid 140377513 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m0/s1 PALQXFMLVVWXFD-RVJQKOHUSA-N PALQXFMLVVWXFD RVJQKOHUSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H]([C@H](CO)O)O)O)C(=O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid 140771023 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3?,4-,6+/m1/s1 PALQXFMLVVWXFD-DUXHBQLLSA-N PALQXFMLVVWXFD DUXHBQLLSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@H]([C@H](C(CC(=O)O)O)O)O)O 1.698183974437099 1.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 1,3,4,5,6-pentahydroxyhexan-2-one 1101 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 BJHIKXHVCXFQLS-UHFFFAOYSA-N BJHIKXHVCXFQLS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 5984 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 BJHIKXHVCXFQLS-UYFOZJQFSA-N BJHIKXHVCXFQLS UYFOZJQFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 6904 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 BJHIKXHVCXFQLS-OTWZMJIISA-N BJHIKXHVCXFQLS OTWZMJIISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 2,3,4,5,6-pentahydroxyhexanal 24749 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 GZCGUPFRVQAUEE-UHFFFAOYSA-N GZCGUPFRVQAUEE UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3S,4R)-2,3,4,5,6-pentahydroxyhexanal 64731 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6+/m0/s1 GZCGUPFRVQAUEE-UQIFEBIISA-N GZCGUPFRVQAUEE UQIFEBIISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 80127 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1 GZCGUPFRVQAUEE-JGWLITMVSA-N GZCGUPFRVQAUEE JGWLITMVSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 82308 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 GZCGUPFRVQAUEE-BXKVDMCESA-N GZCGUPFRVQAUEE BXKVDMCESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 84996 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 GZCGUPFRVQAUEE-DPYQTVNSSA-N GZCGUPFRVQAUEE DPYQTVNSSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 90008 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 BJHIKXHVCXFQLS-PUFIMZNGSA-N BJHIKXHVCXFQLS PUFIMZNGSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 90173 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m0/s1 GZCGUPFRVQAUEE-OMMKOOBNSA-N GZCGUPFRVQAUEE OMMKOOBNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 92092 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 BJHIKXHVCXFQLS-PQLUHFTBSA-N BJHIKXHVCXFQLS PQLUHFTBSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 94780 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 GZCGUPFRVQAUEE-ARQDHWQXSA-N GZCGUPFRVQAUEE ARQDHWQXSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 99459 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 GZCGUPFRVQAUEE-KAZBKCHUSA-N GZCGUPFRVQAUEE KAZBKCHUSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 102190 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m0/s1 GZCGUPFRVQAUEE-AZGQCCRYSA-N GZCGUPFRVQAUEE AZGQCCRYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 102288 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 GZCGUPFRVQAUEE-BGPJRJDNSA-N GZCGUPFRVQAUEE BGPJRJDNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 107428 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 BJHIKXHVCXFQLS-PYWDMBMJSA-N BJHIKXHVCXFQLS PYWDMBMJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 107526 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 GZCGUPFRVQAUEE-SLPGGIOYSA-N GZCGUPFRVQAUEE SLPGGIOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal 111112 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m0/s1 GZCGUPFRVQAUEE-UNTFVMJOSA-N GZCGUPFRVQAUEE UNTFVMJOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 111123 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 GZCGUPFRVQAUEE-ZXXMMSQZSA-N GZCGUPFRVQAUEE ZXXMMSQZSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 111317 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 GZCGUPFRVQAUEE-MOJAZDJTSA-N GZCGUPFRVQAUEE MOJAZDJTSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 161658 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1 GZCGUPFRVQAUEE-KVTDHHQDSA-N GZCGUPFRVQAUEE KVTDHHQDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 167792 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1 GZCGUPFRVQAUEE-FSIIMWSLSA-N GZCGUPFRVQAUEE FSIIMWSLSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3S,4S)-2,3,4,5,6-pentahydroxyhexanal 187891 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6-/m0/s1 GZCGUPFRVQAUEE-CEZCPVKQSA-N GZCGUPFRVQAUEE CEZCPVKQSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 3037556 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 GZCGUPFRVQAUEE-KCDKBNATSA-N GZCGUPFRVQAUEE KCDKBNATSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 5460024 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 BJHIKXHVCXFQLS-FUTKDDECSA-N BJHIKXHVCXFQLS FUTKDDECSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (5R)-2,3,4,5,6-pentahydroxyhexanal 5460248 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6?/m1/s1 GZCGUPFRVQAUEE-FPPIULTPSA-N GZCGUPFRVQAUEE FPPIULTPSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal 10954115 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1 GZCGUPFRVQAUEE-VANKVMQKSA-N GZCGUPFRVQAUEE VANKVMQKSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 10965117 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 BJHIKXHVCXFQLS-LFRDXLMFSA-N BJHIKXHVCXFQLS LFRDXLMFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 11229130 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6-/m1/s1 GZCGUPFRVQAUEE-YMFWUOAHSA-N GZCGUPFRVQAUEE YMFWUOAHSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 11355844 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6+/m1/s1 GZCGUPFRVQAUEE-SJLAOBFJSA-N GZCGUPFRVQAUEE SJLAOBFJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 11961810 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 BJHIKXHVCXFQLS-ZXEDONINSA-N BJHIKXHVCXFQLS ZXEDONINSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 15559364 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6+/m1/s1 BJHIKXHVCXFQLS-JNQMDFLDSA-N BJHIKXHVCXFQLS JNQMDFLDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 15559365 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6+/m0/s1 BJHIKXHVCXFQLS-GEMPIRQXSA-N BJHIKXHVCXFQLS GEMPIRQXSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H](C([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R)-1,3,4,5,6-pentahydroxyhexan-2-one 15559367 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3?,5-,6-/m1/s1 BJHIKXHVCXFQLS-VRLPGEHNSA-N BJHIKXHVCXFQLS VRLPGEHNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,4S)-2,3,4,5,6-pentahydroxyhexanal 45109778 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 GZCGUPFRVQAUEE-CNKSGKBASA-N GZCGUPFRVQAUEE CNKSGKBASA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal 57449163 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m0/s1 GZCGUPFRVQAUEE-OBOOZECYSA-N GZCGUPFRVQAUEE OBOOZECYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@H]([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (4S,5R)-2,3,4,5,6-pentahydroxyhexanal 57557846 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6+/m1/s1 GZCGUPFRVQAUEE-IJBOSRHISA-N GZCGUPFRVQAUEE IJBOSRHISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4S)-2,3,4,5,6-pentahydroxyhexanal 60078498 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6+/m1/s1 GZCGUPFRVQAUEE-KTGMNZKDSA-N GZCGUPFRVQAUEE KTGMNZKDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S)-2,3,4,5,6-pentahydroxyhexanal 60101813 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6?/m1/s1 GZCGUPFRVQAUEE-MNTXREMCSA-N GZCGUPFRVQAUEE MNTXREMCSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanal 87109007 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5+,6-/m1/s1 GZCGUPFRVQAUEE-ZPQYLTHOSA-N GZCGUPFRVQAUEE ZPQYLTHOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (4S)-2,3,4,5,6-pentahydroxyhexanal 88034483 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5?,6-/m0/s1 GZCGUPFRVQAUEE-XIURSDRTSA-N GZCGUPFRVQAUEE XIURSDRTSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,4R)-2,3,4,5,6-pentahydroxyhexanal 88353328 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6-/m1/s1 GZCGUPFRVQAUEE-UEPKTDPCSA-N GZCGUPFRVQAUEE UEPKTDPCSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S)-2,3,4,5,6-pentahydroxyhexanal 89242343 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5?,6?/m1/s1 GZCGUPFRVQAUEE-OMEINRLFSA-N GZCGUPFRVQAUEE OMEINRLFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,4S)-2,3,4,5,6-pentahydroxyhexanal 89317890 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5?,6+/m1/s1 GZCGUPFRVQAUEE-IHKGAJJJSA-N GZCGUPFRVQAUEE IHKGAJJJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H](C([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2S,3S,5R)-2,3,4,5,6-pentahydroxyhexanal 89327884 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6?/m1/s1 GZCGUPFRVQAUEE-JDJSBBGDSA-N GZCGUPFRVQAUEE JDJSBBGDSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C([C@@H]([C@@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (2R,5R)-2,3,4,5,6-pentahydroxyhexanal 89327885 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5?,6?/m0/s1 GZCGUPFRVQAUEE-KKHOPBGESA-N GZCGUPFRVQAUEE KKHOPBGESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C([C@H](C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (5R)-1,3,4,5,6-pentahydroxyhexan-2-one 89357936 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5?,6?/m1/s1 BJHIKXHVCXFQLS-GBLJGUNLSA-N BJHIKXHVCXFQLS GBLJGUNLSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (4R,5R)-2,3,4,5,6-pentahydroxyhexanal 89472723 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5?,6-/m1/s1 GZCGUPFRVQAUEE-MUTXJXMQSA-N GZCGUPFRVQAUEE MUTXJXMQSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4S)-2,3,4,5,6-pentahydroxyhexanal 90132269 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6-/m0/s1 GZCGUPFRVQAUEE-ULOPGSAPSA-N GZCGUPFRVQAUEE ULOPGSAPSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H]([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 90194848 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6?/m1/s1 BJHIKXHVCXFQLS-JAZXRBBWSA-N BJHIKXHVCXFQLS JAZXRBBWSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R)-1,3,4,5,6-pentahydroxyhexan-2-one 102026061 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3?,5?,6-/m0/s1 BJHIKXHVCXFQLS-ARBLCAATSA-N BJHIKXHVCXFQLS ARBLCAATSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C([C@H](C(=O)CO)O)O)O)O 1.697854721382709 1.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,4R)-2,3,4,5,6-pentahydroxyhexanal 130245293 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6+/m0/s1 GZCGUPFRVQAUEE-QGLADZMWSA-N GZCGUPFRVQAUEE QGLADZMWSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (4R)-2,3,4,5,6-pentahydroxyhexanal 135026650 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5?,6-/m1/s1 GZCGUPFRVQAUEE-LTQQEKPISA-N GZCGUPFRVQAUEE LTQQEKPISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H](C(C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,5R)-2,3,4,5,6-pentahydroxyhexanal 135070234 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5+,6?/m1/s1 GZCGUPFRVQAUEE-RBIOSCOISA-N GZCGUPFRVQAUEE RBIOSCOISA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3R,5S)-2,3,4,5,6-pentahydroxyhexanal 135078925 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4-,5-,6?/m0/s1 GZCGUPFRVQAUEE-CHJPALPBSA-N GZCGUPFRVQAUEE CHJPALPBSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H](C([C@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R)-2,3,4,5,6-pentahydroxyhexanal 141672080 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3?,4?,5-,6-/m1/s1 GZCGUPFRVQAUEE-SXEFJBAOSA-N GZCGUPFRVQAUEE SXEFJBAOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H]([C@@H](C(C=O)O)O)O)O)O 1.697854721382709 1.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate 89959 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m1/s1 JWILWRLEBBNTFH-WDCZJNDASA-N JWILWRLEBBNTFH WDCZJNDASA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl 2,3,4,5-tetrahydroxypentanoate 255281 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3 JWILWRLEBBNTFH-UHFFFAOYSA-N JWILWRLEBBNTFH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)C(C(C(CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl (2R,3R,4R)-2,3,4,5-tetrahydroxypentanoate 20661956 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5-/m1/s1 JWILWRLEBBNTFH-UOWFLXDJSA-N JWILWRLEBBNTFH UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate 53978058 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5-/m1/s1 JWILWRLEBBNTFH-MROZADKFSA-N JWILWRLEBBNTFH MROZADKFSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate 53978059 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m1/s1 JWILWRLEBBNTFH-WISUUJSJSA-N JWILWRLEBBNTFH WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@H]([C@H]([C@@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentanoate 92471161 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m0/s1 JWILWRLEBBNTFH-VAYJURFESA-N JWILWRLEBBNTFH VAYJURFESA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@H]([C@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl (2R,3R,4S)-2,3,4,5-tetrahydroxypentanoate 92471163 InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m0/s1 JWILWRLEBBNTFH-VPENINKCSA-N JWILWRLEBBNTFH VPENINKCSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 COC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O 1.6819642973356403 1.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 193393 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1 ZGVNGXVNRCEBDS-HSUXUTPPSA-N ZGVNGXVNRCEBDS HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 11052233 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6+/m1/s1 ZGVNGXVNRCEBDS-PBXRRBTRSA-N ZGVNGXVNRCEBDS PBXRRBTRSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 15559619 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2 ZGVNGXVNRCEBDS-UHFFFAOYSA-N ZGVNGXVNRCEBDS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(C(C(CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,3S,4S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 90479693 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m0/s1 ZGVNGXVNRCEBDS-ZLUOBGJFSA-N ZGVNGXVNRCEBDS ZLUOBGJFSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,3S,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 100993027 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6+/m1/s1 ZGVNGXVNRCEBDS-SRQIZXRXSA-N ZGVNGXVNRCEBDS SRQIZXRXSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@@H]([C@@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,3S,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 100993028 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6-/m1/s1 ZGVNGXVNRCEBDS-NGJCXOISSA-N ZGVNGXVNRCEBDS NGJCXOISSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H]([C@@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,3R,4S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal 129653612 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5+,6+/m0/s1 ZGVNGXVNRCEBDS-KVQBGUIXSA-N ZGVNGXVNRCEBDS KVQBGUIXSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@@H]([C@H]([C@](CO)(C=O)O)O)O)O 1.655507563909301 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414524 448.0;896.0;696.0;796.0;708.0 2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 15200 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11) SGOVJIDEXZEOTB-UHFFFAOYSA-N SGOVJIDEXZEOTB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C(C(CO)O)C(CO)(C(=O)O)O 1.6292005965981735 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414524 448.0;896.0;696.0;796.0;708.0 (4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 12304404 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6?/m0/s1 SGOVJIDEXZEOTB-VKZKZBKNSA-N SGOVJIDEXZEOTB VKZKZBKNSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@@H](CO)O)C(CO)(C(=O)O)O 1.6292005965981735 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414524 448.0;896.0;696.0;796.0;708.0 (2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 23617516 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m0/s1 SGOVJIDEXZEOTB-NJGYIYPDSA-N SGOVJIDEXZEOTB NJGYIYPDSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@@H](CO)O)[C@](CO)(C(=O)O)O 1.6292005965981735 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414524 448.0;896.0;696.0;796.0;708.0 (2R,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 54304548 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6+/m0/s1 SGOVJIDEXZEOTB-UJURSFKZSA-N SGOVJIDEXZEOTB UJURSFKZSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292005965981735 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414524 448.0;896.0;696.0;796.0;708.0 (2S,4R)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 100959556 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6+/m1/s1 SGOVJIDEXZEOTB-XINAWCOVSA-N SGOVJIDEXZEOTB XINAWCOVSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@H](CO)O)[C@](CO)(C(=O)O)O 1.6292005965981735 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 121.30425200414524 448.0;896.0;696.0;796.0;708.0 (2R,4R)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid 100959557 InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m1/s1 SGOVJIDEXZEOTB-INEUFUBQSA-N SGOVJIDEXZEOTB INEUFUBQSA 2 C6H12O6 180.063388 5 5 1.75148292887547 C([C@H](CO)O)[C@@](CO)(C(=O)O)O 1.6292005965981735 1.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 cyclohexane-1,2,3,4,5,6-hexol 892 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N CDAISMWEOUEBRE UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.1084771248748464 C1(C(C(C(C(C1O)O)O)O)O)O 1.4605010305901183 1.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 2,3,4,5-tetrahydroxyhexanoic acid 345732 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12) NBFWIISVIFCMDK-UHFFFAOYSA-N NBFWIISVIFCMDK UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.927195978452187 CC(C(C(C(C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 439545 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1 NBFWIISVIFCMDK-RSJOWCBRSA-N NBFWIISVIFCMDK RSJOWCBRSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid 5459874 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1 NBFWIISVIFCMDK-MGCNEYSASA-N NBFWIISVIFCMDK MGCNEYSASA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 6326757 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m1/s1 NBFWIISVIFCMDK-MBMOQRBOSA-N NBFWIISVIFCMDK MBMOQRBOSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid 6602429 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1 NBFWIISVIFCMDK-QMKXCQHVSA-N NBFWIISVIFCMDK QMKXCQHVSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 23392976 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-/m1/s1 NBFWIISVIFCMDK-SQOUGZDYSA-N NBFWIISVIFCMDK SQOUGZDYSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoic acid 91198547 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5?/m1/s1 NBFWIISVIFCMDK-ZRMNMSDTSA-N NBFWIISVIFCMDK ZRMNMSDTSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@H]([C@@H](C(C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid 91233821 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4-,5+/m0/s1 NBFWIISVIFCMDK-NEEWWZBLSA-N NBFWIISVIFCMDK NEEWWZBLSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid 91541795 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4-,5-/m1/s1 NBFWIISVIFCMDK-KKQCNMDGSA-N NBFWIISVIFCMDK KKQCNMDGSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 92331694 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5+/m0/s1 NBFWIISVIFCMDK-NRXMZTRTSA-N NBFWIISVIFCMDK NRXMZTRTSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@H]([C@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2R,3S,4S)-2,3,4,5-tetrahydroxyhexanoic acid 121451365 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2?,3-,4-,5+/m0/s1 NBFWIISVIFCMDK-VRUJNKQUSA-N NBFWIISVIFCMDK VRUJNKQUSA 2 C6H12O6 180.063388 3 5 0.927195978452187 CC([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (2S,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanoic acid 130229397 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4-,5-/m0/s1 NBFWIISVIFCMDK-QTBDOELSSA-N NBFWIISVIFCMDK QTBDOELSSA 2 C6H12O6 180.063388 3 5 0.927195978452187 C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O 1.3687860665143199 1.0 -2.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-3H-purine-2,6-dione 4687 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N QUNWUDVFRNGTCO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5852680595904324 CN1C=NC2=C1C(=O)N(C(=O)N2)C 1.1234018868955937 1.0 -0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethylpurine-2,6-dione 5429 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5852680595904324 CN1C=NC2=C1C(=O)NC(=O)N2C 1.1234018868955937 1.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,9-dimethyl-7H-purine-6,8-dione 130005146 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(6(10)12)9-7(13)11(5)2/h3H,1-2H3,(H,9,13) ZOIDRBRDMLNQCF-UHFFFAOYSA-N ZOIDRBRDMLNQCF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.569564662407884 CN1C=NC2=C(C1=O)NC(=O)N2C 1.1200908761352362 1.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethyl-9H-purine-6,8-dione 130005244 InChI=1S/C7H8N4O2/c1-10-3-8-6(12)4-5(10)9-7(13)11(4)2/h3H,1-2H3,(H,9,13) XYPBCJAAZHARHU-UHFFFAOYSA-N XYPBCJAAZHARHU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.569564662407884 CN1C=NC(=O)C2=C1NC(=O)N2C 1.1200908761352362 1.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,7-dimethyl-9H-purine-6,8-dione 130006090 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(6(10)12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) IOTWPQUPONPIDO-UHFFFAOYSA-N IOTWPQUPONPIDO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.569564662407884 CN1C=NC2=C(C1=O)N(C(=O)N2)C 1.1200908761352362 1.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7,9-dimethyl-1H-purine-6,8-dione 137267013 InChI=1S/C7H8N4O2/c1-10-4-5(11(2)7(10)13)8-3-9-6(4)12/h3H,1-2H3,(H,8,9,12) NXMXDZRVKSPFRC-UHFFFAOYSA-N NXMXDZRVKSPFRC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5674135432583853 CN1C2=C(N=CNC2=O)N(C1=O)C 1.1196373195851468 1.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.56318639473596 696.0;1168.0;1144.0;708.0;1156.0 (2S,3S,4R)-2-(hydroxymethyl)oxane-2,3,4,6-tetrol 141035530 InChI=1S/C6H12O6/c7-2-6(11)5(10)3(8)1-4(9)12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m1/s1 KKCGSQAZKNMCAV-NQAPHZHOSA-N KKCGSQAZKNMCAV NQAPHZHOSA 2 C6H12O6 180.063388 5 5 2.823305346640472 C1[C@H]([C@@H]([C@@](OC1O)(CO)O)O)O 0.8343197316996006 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 2-(1,2-dihydroxyethyl)-1,3-dioxane-4,5-diol 86160302 InChI=1S/C6H12O6/c7-1-3(8)6-11-2-4(9)5(10)12-6/h3-10H,1-2H2 XFBWQRPCTMBEOS-UHFFFAOYSA-N XFBWQRPCTMBEOS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6156655359259826 C1C(C(OC(O1)C(CO)O)O)O 0.8070237589239352 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9813655912951 708.0;1156.0;1168.0;720.0;1168.0 2,6-bis(hydroxymethyl)-1,4-dioxane-2,6-diol 101481974 InChI=1S/C6H12O6/c7-1-5(9)3-11-4-6(10,2-8)12-5/h7-10H,1-4H2 PMZWHHCZJGCCTP-UHFFFAOYSA-N PMZWHHCZJGCCTP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6466081121819243 C1C(OC(CO1)(CO)O)(CO)O 0.7958170812712041 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 251615 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2 HQAMJDIBKAKYMU-UHFFFAOYSA-N HQAMJDIBKAKYMU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C(C1C(OC(C(O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2S,3R,5R,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 56846534 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5+,6- HQAMJDIBKAKYMU-GUCUJZIJSA-N HQAMJDIBKAKYMU GUCUJZIJSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 68378767 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3?,4?,5-,6?/m1/s1 HQAMJDIBKAKYMU-SZIDTYJOSA-N HQAMJDIBKAKYMU SZIDTYJOSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C(C1[C@@H](OC(C(O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 71773698 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6+ HQAMJDIBKAKYMU-FBXFSONDSA-N HQAMJDIBKAKYMU FBXFSONDSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5R,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92236028 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 HQAMJDIBKAKYMU-KVTDHHQDSA-N HQAMJDIBKAKYMU KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5R,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92236029 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1 HQAMJDIBKAKYMU-JGWLITMVSA-N HQAMJDIBKAKYMU JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5S,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92236030 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m1/s1 HQAMJDIBKAKYMU-KAZBKCHUSA-N HQAMJDIBKAKYMU KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2S,3R,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92533085 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1 HQAMJDIBKAKYMU-FSIIMWSLSA-N HQAMJDIBKAKYMU FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2S,3R,5S,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92533086 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 HQAMJDIBKAKYMU-ZXXMMSQZSA-N HQAMJDIBKAKYMU ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2R,3S,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 124541397 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m0/s1 HQAMJDIBKAKYMU-OMMKOOBNSA-N HQAMJDIBKAKYMU OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520379 708.0;1156.0;1168.0;696.0;1156.0 (2S,3S,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 124833135 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1 HQAMJDIBKAKYMU-BXKVDMCESA-N HQAMJDIBKAKYMU BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11217586 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 JKIAQWMSGAOABR-KAZBKCHUSA-N JKIAQWMSGAOABR KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 12444987 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2 JKIAQWMSGAOABR-UHFFFAOYSA-N JKIAQWMSGAOABR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1C(C(C(O1)(C(CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 12444988 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 JKIAQWMSGAOABR-SLPGGIOYSA-N JKIAQWMSGAOABR SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 12444989 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 JKIAQWMSGAOABR-JDJSBBGDSA-N JKIAQWMSGAOABR JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H](C(O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 102304420 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 JKIAQWMSGAOABR-MOJAZDJTSA-N JKIAQWMSGAOABR MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 102304421 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 JKIAQWMSGAOABR-KCDKBNATSA-N JKIAQWMSGAOABR KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118274854 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 JKIAQWMSGAOABR-IANNHFEVSA-N JKIAQWMSGAOABR IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H](C(O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130756907 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 JKIAQWMSGAOABR-JGWLITMVSA-N JKIAQWMSGAOABR JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4S)-2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 130875054 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m0/s1 JKIAQWMSGAOABR-UQIFEBIISA-N JKIAQWMSGAOABR UQIFEBIISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@](O1)(C(CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130918694 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 JKIAQWMSGAOABR-KVTDHHQDSA-N JKIAQWMSGAOABR KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130929878 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 JKIAQWMSGAOABR-OMMKOOBNSA-N JKIAQWMSGAOABR OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131039031 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 JKIAQWMSGAOABR-DPYQTVNSSA-N JKIAQWMSGAOABR DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131080699 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 JKIAQWMSGAOABR-AZGQCCRYSA-N JKIAQWMSGAOABR AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131132539 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 JKIAQWMSGAOABR-ARQDHWQXSA-N JKIAQWMSGAOABR ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857975 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131177594 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 JKIAQWMSGAOABR-BGPJRJDNSA-N JKIAQWMSGAOABR BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.0149235187558 696.0;1144.0;696.0;1144.0 (2R,5R,6R)-6-(hydroxymethyl)oxane-2,4,4,5-tetrol 130904143 InChI=1S/C6H12O6/c7-2-3-5(9)6(10,11)1-4(8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 WQISHJSQFJBRRK-UOWFLXDJSA-N WQISHJSQFJBRRK UOWFLXDJSA 2 C6H12O6 180.063388 4 5 2.627520599963074 C1[C@@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811514596809921 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.0149235187558 696.0;1144.0;696.0;1144.0 (2S,5R,6R)-6-(hydroxymethyl)oxane-2,4,4,5-tetrol 130978115 InChI=1S/C6H12O6/c7-2-3-5(9)6(10,11)1-4(8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 WQISHJSQFJBRRK-MROZADKFSA-N WQISHJSQFJBRRK MROZADKFSA 2 C6H12O6 180.063388 4 5 2.627520599963074 C1[C@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811514596809921 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0826251274406 696.0;1156.0;1168.0;696.0;1144.0 (2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 130770217 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5-/m0/s1 FRRPKUJRWLWQHV-LMVFSUKVSA-N FRRPKUJRWLWQHV LMVFSUKVSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](O[C@@H](C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0826251274406 696.0;1156.0;1168.0;696.0;1144.0 (5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 130803107 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5?/m0/s1 FRRPKUJRWLWQHV-PYHARJCCSA-N FRRPKUJRWLWQHV PYHARJCCSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](OC(C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0826251274406 696.0;1156.0;1168.0;696.0;1144.0 (2R,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 131133436 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 FRRPKUJRWLWQHV-VPENINKCSA-N FRRPKUJRWLWQHV VPENINKCSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](O[C@H](C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428923 696.0;1144.0;1156.0;708.0;1144.0 (2R,4R,5S)-2-(hydroxymethyl)oxane-3,3,4,5-tetrol 57175863 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 CDVHRIYEYOVOPL-VPENINKCSA-N CDVHRIYEYOVOPL VPENINKCSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](C([C@H](O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428923 696.0;1144.0;1156.0;708.0;1144.0 (2S,4R,5S)-2-(hydroxymethyl)oxane-3,3,4,5-tetrol 69031034 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 CDVHRIYEYOVOPL-VAYJURFESA-N CDVHRIYEYOVOPL VAYJURFESA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](C([C@@H](O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428923 696.0;1144.0;1156.0;708.0;1144.0 2-(hydroxymethyl)oxane-3,3,4,5-tetrol 76487814 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2 CDVHRIYEYOVOPL-UHFFFAOYSA-N CDVHRIYEYOVOPL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1C(C(C(C(O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (1R,2R)-1-[(2S)-2,3-dihydroxy-3-methyloxiran-2-yl]propane-1,2,3-triol 140138412 InChI=1S/C6H12O6/c1-5(10)6(11,12-5)4(9)3(8)2-7/h3-4,7-11H,2H2,1H3/t3-,4-,5?,6+/m1/s1 GZNUTISAVGDUQX-CERMHHMHSA-N GZNUTISAVGDUQX CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.126608395759215 CC1([C@@](O1)([C@@H]([C@@H](CO)O)O)O)O 0.763441676451454 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (2S)-1-[(2S)-2,3-dihydroxy-3-methyloxiran-2-yl]propane-1,2,3-triol 140138418 InChI=1S/C6H12O6/c1-5(10)6(11,12-5)4(9)3(8)2-7/h3-4,7-11H,2H2,1H3/t3-,4?,5?,6-/m0/s1 GZNUTISAVGDUQX-FYCPLRARSA-N GZNUTISAVGDUQX FYCPLRARSA 2 C6H12O6 180.063388 5 5 2.126608395759215 CC1([C@@](O1)(C([C@H](CO)O)O)O)O 0.763441676451454 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 (2R,5S)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 2723627 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+ KEQUNHIAUQQPAC-OLQVQODUSA-N KEQUNHIAUQQPAC OLQVQODUSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1[C@@](OC[C@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 4180364 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 KEQUNHIAUQQPAC-UHFFFAOYSA-N KEQUNHIAUQQPAC UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1C(OCC(O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 (2R,5R)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 13560352 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6-/m1/s1 KEQUNHIAUQQPAC-PHDIDXHHSA-N KEQUNHIAUQQPAC PHDIDXHHSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1[C@](OC[C@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903897 708.0;1156.0;1168.0;696.0;1168.0 (2S,5S)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 40503129 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6-/m0/s1 KEQUNHIAUQQPAC-WDSKDSINSA-N KEQUNHIAUQQPAC WDSKDSINSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1[C@@](OC[C@@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 1-[4-hydroxy-5-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol 130128148 InChI=1S/C6H12O6/c7-1-3(9)6-11-4(2-8)5(10)12-6/h3-10H,1-2H2 XIMHZVSOAYIVRF-UHFFFAOYSA-N XIMHZVSOAYIVRF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.378245741573226 C(C1C(OC(O1)C(CO)O)O)O 0.7569645593325606 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 (1R)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol 130764811 InChI=1S/C6H12O6/c7-1-3(9)6-11-4(2-8)5(10)12-6/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 XIMHZVSOAYIVRF-ZXXMMSQZSA-N XIMHZVSOAYIVRF ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.378245741573226 C([C@@H]1[C@H](O[C@H](O1)[C@@H](CO)O)O)O 0.7569645593325606 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.76245056354438 448.0;1144.0;1156.0;708.0;708.0 (2R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,3,4-triol 57304926 InChI=1S/C6H12O6/c7-1-3(8)5-6(10,11)4(9)2-12-5/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 XJYQKEUYUYFUFR-MROZADKFSA-N XJYQKEUYUYFUFR MROZADKFSA 2 C6H12O6 180.063388 5 5 2.3707474741726506 C1[C@@H](C([C@H](O1)[C@@H](CO)O)(O)O)O 0.756467074834229 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.76245056354438 448.0;1144.0;1156.0;708.0;708.0 (2R,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,3,4-triol 70092752 InChI=1S/C6H12O6/c7-1-3(8)5-6(10,11)4(9)2-12-5/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 XJYQKEUYUYFUFR-VAYJURFESA-N XJYQKEUYUYFUFR VAYJURFESA 2 C6H12O6 180.063388 5 5 2.3707474741726506 C1[C@@H](C([C@H](O1)[C@H](CO)O)(O)O)O 0.756467074834229 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (4S,5S,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 24886703 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 XFOMARSOADLZQX-WDCZJNDASA-N XFOMARSOADLZQX WDCZJNDASA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (4S,5R,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 56604911 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 XFOMARSOADLZQX-WISUUJSJSA-N XFOMARSOADLZQX WISUUJSJSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@H]([C@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (5R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 59104448 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5?/m0/s1 XFOMARSOADLZQX-QHWRUIEBSA-N XFOMARSOADLZQX QHWRUIEBSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C(C([C@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (4S,5R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 59906316 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m0/s1 XFOMARSOADLZQX-ZZJOKYKRSA-N XFOMARSOADLZQX ZZJOKYKRSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@H]([C@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 59927511 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1 XFOMARSOADLZQX-YZNZAMEGSA-N XFOMARSOADLZQX YZNZAMEGSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@@H]([C@@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 6-(hydroxymethyl)oxane-3,3,4,5-tetrol 74345100 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2 XFOMARSOADLZQX-UHFFFAOYSA-N XFOMARSOADLZQX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C(C(C(C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 90983566 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5?/m1/s1 XFOMARSOADLZQX-ACHVEOLNSA-N XFOMARSOADLZQX ACHVEOLNSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C(C([C@@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252133 696.0;1144.0;708.0;1144.0 (4R,5S,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 102184082 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 XFOMARSOADLZQX-UOWFLXDJSA-N XFOMARSOADLZQX UOWFLXDJSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.44521051740078 708.0;1144.0;708.0;1144.0 (2R,3R,5S)-2-(hydroxymethyl)oxane-3,4,4,5-tetrol 57311216 InChI=1S/C6H12O6/c7-1-3-5(9)6(10,11)4(8)2-12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 FRRNGLWJKHJZAL-MROZADKFSA-N FRRNGLWJKHJZAL MROZADKFSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1[C@@H](C([C@@H]([C@H](O1)CO)O)(O)O)O 0.7540134295844576 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.0149235187558 696.0;1144.0;696.0;1144.0 (2S,3R,4R,5S)-2-(dihydroxymethyl)oxane-3,4,5-triol 57133406 InChI=1S/C6H12O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-/m0/s1 YNLUOXLGFYRYJB-RSJOWCBRSA-N YNLUOXLGFYRYJB RSJOWCBRSA 2 C6H12O6 180.063388 4 5 2.476303153182852 C1[C@@H]([C@H]([C@H]([C@H](O1)C(O)O)O)O)O 0.7492677476648744 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9813655912951 708.0;1156.0;1168.0;720.0;1168.0 2,2,4-tris(hydroxymethyl)-1,3-dioxolan-4-ol 57810845 InChI=1S/C6H12O6/c7-1-5(10)4-11-6(2-8,3-9)12-5/h7-10H,1-4H2 UYHAIJBBDSCNPI-UHFFFAOYSA-N UYHAIJBBDSCNPI UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.4039527509039904 C1C(OC(O1)(CO)CO)(CO)O 0.744653979242394 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.01689142032434 696.0;1156.0;1168.0;696.0;1156.0 3-(hydroxymethyl)-1,4-dioxepane-2,5,6-triol 86160305 InChI=1S/C6H12O6/c7-1-4-6(10)11-2-3(8)5(9)12-4/h3-10H,1-2H2 XSSLZSQYVYGFCY-UHFFFAOYSA-N XSSLZSQYVYGFCY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.3845505069336177 C1C(C(OC(C(O1)O)CO)O)O 0.7427817924868463 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 (3R,4S,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 57323653 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4-,5-,6?/m1/s1 JQKXRHCPVCUQGQ-JDJSBBGDSA-N JQKXRHCPVCUQGQ JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@@H]1[C@H]([C@H](C(O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 (2S,3R,4S,5S)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 67771458 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 JQKXRHCPVCUQGQ-SLPGGIOYSA-N JQKXRHCPVCUQGQ SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@H]1[C@H]([C@H]([C@@H](O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 (2R,3S,4R,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 67771459 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5+,6+/m1/s1 JQKXRHCPVCUQGQ-VANKVMQKSA-N JQKXRHCPVCUQGQ VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@@H]1[C@@H]([C@@H]([C@H](O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.07046860830357 696.0;1156.0;1168.0;708.0;708.0 (3R,4R,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 134692636 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5-,6?/m1/s1 JQKXRHCPVCUQGQ-IANNHFEVSA-N JQKXRHCPVCUQGQ IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@@H]1[C@@H]([C@H](C(O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.0568535055215 348.0;708.0;908.0;348.0;720.0 1-(2-hydroxyethoxy)-2-(3-hydroxyoxiran-2-yl)ethane-1,2-diol 134447428 InChI=1S/C6H12O6/c7-1-2-11-5(9)3(8)4-6(10)12-4/h3-10H,1-2H2 ZDABVIXZRDQOOU-UHFFFAOYSA-N ZDABVIXZRDQOOU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.996092497717817 C(COC(C(C1C(O1)O)O)O)O 0.7402383619620598 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (1R,2R)-1-[(2S,3S,4R)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 101605266 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 HSKFDMUXTCPHCB-RWOPYEJCSA-N HSKFDMUXTCPHCB RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.0724556126771136 C([C@H]([C@H]([C@H]1[C@@H]([C@@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 1-[(4S)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 118500775 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2?,3?,4?,5?,6-/m0/s1 HSKFDMUXTCPHCB-IHVYINHVSA-N HSKFDMUXTCPHCB IHVYINHVSA 2 C6H12O6 180.063388 4 5 2.0724556126771136 C(C(C(C1C([C@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (1S,2S)-1-[(2R,3S,4S)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 129643913 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 HSKFDMUXTCPHCB-XKTQNOIPSA-N HSKFDMUXTCPHCB XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.0724556126771136 C([C@@H]([C@@H]([C@@H]1[C@@H]([C@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.0126473934039 448.0;460.0;908.0;360.0;708.0 3-hydroxy-2-(1,2,3-trihydroxypropoxy)propanal 86160303 InChI=1S/C6H12O6/c7-1-4(2-8)12-6(11)5(10)3-9/h1,4-6,8-11H,2-3H2 JBUHXSFWKJVOOK-UHFFFAOYSA-N JBUHXSFWKJVOOK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C(C(C=O)OC(C(CO)O)O)O 0.7299695474018968 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970802 696.0;1144.0;1168.0;708.0;1144.0 (2R,4S,5R)-2-(dihydroxymethyl)oxane-2,4,5-triol 130760737 InChI=1S/C6H12O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-5,7-11H,1-2H2/t3-,4+,6+/m0/s1 HNFPLPRYQGGLBO-MRKVFDINSA-N HNFPLPRYQGGLBO MRKVFDINSA 2 C6H12O6 180.063388 5 5 2.318809623278183 C1[C@@H]([C@@H](CO[C@]1(C(O)O)O)O)O 0.7284045170903716 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970802 696.0;1144.0;1168.0;708.0;1144.0 2-(dihydroxymethyl)oxane-2,4,5-triol 133633634 InChI=1S/C6H12O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-5,7-11H,1-2H2 HNFPLPRYQGGLBO-UHFFFAOYSA-N HNFPLPRYQGGLBO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.318809623278183 C1C(C(COC1(C(O)O)O)O)O 0.7284045170903716 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648853 696.0;1144.0;708.0;696.0 (2S,3S,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 100977185 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 IRLQCNDEPRBYOU-MBMOQRBOSA-N IRLQCNDEPRBYOU MBMOQRBOSA 2 C6H12O6 180.063388 4 5 2.3423746624804997 C([C@@H]1[C@H]([C@@H]([C@H](O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648853 696.0;1144.0;708.0;696.0 2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 130144225 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2 IRLQCNDEPRBYOU-UHFFFAOYSA-N IRLQCNDEPRBYOU UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.3423746624804997 C(C1C(C(C(O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648853 696.0;1144.0;708.0;696.0 (2R,3R,4S,5S)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 137348617 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3+,4+,5+/m0/s1 IRLQCNDEPRBYOU-NRXMZTRTSA-N IRLQCNDEPRBYOU NRXMZTRTSA 2 C6H12O6 180.063388 4 5 2.3423746624804997 C([C@H]1[C@H]([C@H]([C@@H](O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.88840396978502 708.0;1156.0;1156.0;696.0;1156.0 3-(hydroxymethyl)-6-methoxy-1,4-dioxane-2,5-diol 89220690 InChI=1S/C6H12O6/c1-10-6-5(9)11-3(2-7)4(8)12-6/h3-9H,2H2,1H3 LAKDQAXWFJQYNL-UHFFFAOYSA-N LAKDQAXWFJQYNL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.303008672600814 COC1C(OC(C(O1)O)CO)O 0.7253136623769483 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 (3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 55253000 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5?/m1/s1 AMNOZQHMJTXXFD-OVEKKEMJSA-N AMNOZQHMJTXXFD OVEKKEMJSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@H](C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 67217240 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2 AMNOZQHMJTXXFD-UHFFFAOYSA-N AMNOZQHMJTXXFD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1(C(C(C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 (2S,3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 67709161 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 AMNOZQHMJTXXFD-WISUUJSJSA-N AMNOZQHMJTXXFD WISUUJSJSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@H]([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 (2S,3R,4R)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69484877 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 AMNOZQHMJTXXFD-WDCZJNDASA-N AMNOZQHMJTXXFD WDCZJNDASA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@@H]([C@H]([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 (3S,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90784252 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4-,5?/m0/s1 AMNOZQHMJTXXFD-QRHDOFTISA-N AMNOZQHMJTXXFD QRHDOFTISA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@@H](C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 (2S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 91246098 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3?,4?,5-/m0/s1 AMNOZQHMJTXXFD-YCXLAJEKSA-N AMNOZQHMJTXXFD YCXLAJEKSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1(C(C([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4333752069032 696.0;1156.0;708.0;1156.0 (2R,3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 100936399 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 AMNOZQHMJTXXFD-MROZADKFSA-N AMNOZQHMJTXXFD MROZADKFSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@H]([C@@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 (2S,3R,4S)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130756759 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 CNBSPHDCNRNBGD-VANKVMQKSA-N CNBSPHDCNRNBGD VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 (2S,3S,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130808993 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 CNBSPHDCNRNBGD-ARQDHWQXSA-N CNBSPHDCNRNBGD ARQDHWQXSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 (2S,3R,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130928540 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 CNBSPHDCNRNBGD-DPYQTVNSSA-N CNBSPHDCNRNBGD DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 (2R,3S,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130948055 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 CNBSPHDCNRNBGD-KVTDHHQDSA-N CNBSPHDCNRNBGD KVTDHHQDSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 (2R,3R,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131104914 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 CNBSPHDCNRNBGD-JGWLITMVSA-N CNBSPHDCNRNBGD JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950905 448.0;1156.0;696.0;708.0 (2R,3R,4S)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131133848 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 CNBSPHDCNRNBGD-MOJAZDJTSA-N CNBSPHDCNRNBGD MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.04775280005278 708.0;1156.0;1168.0;708.0;696.0 (2R,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 130818554 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2/t3-,4+,6+/m0/s1 WPFHGTIDLDLQGV-MRKVFDINSA-N WPFHGTIDLDLQGV MRKVFDINSA 2 C6H12O6 180.063388 5 5 2.2273286334594267 C1[C@@H]([C@H](O[C@]1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.04775280005278 708.0;1156.0;1168.0;708.0;696.0 (2S,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 130990468 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2/t3-,4+,6-/m0/s1 WPFHGTIDLDLQGV-RPDRRWSUSA-N WPFHGTIDLDLQGV RPDRRWSUSA 2 C6H12O6 180.063388 5 5 2.2273286334594267 C1[C@@H]([C@H](O[C@@]1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.04775280005278 708.0;1156.0;1168.0;708.0;696.0 2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 133664023 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2 WPFHGTIDLDLQGV-UHFFFAOYSA-N WPFHGTIDLDLQGV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.2273286334594267 C1C(C(OC1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 22137250 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3 MYBWGKCGDZUZSL-UHFFFAOYSA-N MYBWGKCGDZUZSL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.2593720758366813 COC1C(C(C(O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 (2R,3R,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 69484875 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m1/s1 MYBWGKCGDZUZSL-ARQDHWQXSA-N MYBWGKCGDZUZSL ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.2593720758366813 CO[C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 70671090 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 MYBWGKCGDZUZSL-OMMKOOBNSA-N MYBWGKCGDZUZSL OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.2593720758366813 CO[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 2,4-bis(hydroxymethyl)oxolane-2,3,4-triol 68080741 InChI=1S/C6H12O6/c7-1-5(10)3-12-6(11,2-8)4(5)9/h4,7-11H,1-3H2 HLOOYIXJNRRKFM-UHFFFAOYSA-N HLOOYIXJNRRKFM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.240426630012712 C1C(C(C(O1)(CO)O)O)(CO)O 0.7124580826491916 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R)-2,4-bis(hydroxymethyl)oxolane-2,3,4-triol 131040429 InChI=1S/C6H12O6/c7-1-5(10)3-12-6(11,2-8)4(5)9/h4,7-11H,1-3H2/t4?,5-,6+/m1/s1 HLOOYIXJNRRKFM-UVCATTPVSA-N HLOOYIXJNRRKFM UVCATTPVSA 2 C6H12O6 180.063388 5 5 2.240426630012712 C1[C@@](C([C@@](O1)(CO)O)O)(CO)O 0.7124580826491916 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.16153293499958 696.0;1156.0;1144.0;1044.0;1156.0 (3R,4S,6R)-6-(hydroxymethyl)oxane-2,2,3,4-tetrol 141020885 InChI=1S/C6H12O6/c7-2-3-1-4(8)5(9)6(10,11)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 FFQBWDGAQMLBIB-MROZADKFSA-N FFQBWDGAQMLBIB MROZADKFSA 2 C6H12O6 180.063388 5 5 2.3265141594921905 C1[C@@H](OC([C@@H]([C@H]1O)O)(O)O)CO 0.7115715559015288 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535623 696.0;1144.0;708.0;448.0 2-(3,4-dihydroxyoxolan-2-yl)ethane-1,1,2-triol 23563579 InChI=1S/C6H12O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-11H,1H2 OUZSITHDIODANX-UHFFFAOYSA-N OUZSITHDIODANX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.2126894715966703 C1C(C(C(O1)C(C(O)O)O)O)O 0.7087436273938202 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535623 696.0;1144.0;708.0;448.0 (2S)-2-[(3S)-3,4-dihydroxyoxolan-2-yl]ethane-1,1,2-triol 59039286 InChI=1S/C6H12O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-11H,1H2/t2?,3-,4-,5?/m0/s1 OUZSITHDIODANX-FXBMYVMLSA-N OUZSITHDIODANX FXBMYVMLSA 2 C6H12O6 180.063388 4 5 2.2126894715966703 C1C([C@@H](C(O1)[C@@H](C(O)O)O)O)O 0.7087436273938202 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.19677314958824 696.0;1156.0;1156.0;1044.0;1144.0 6-(hydroxymethyl)oxane-3,3,4,4-tetrol 20752070 InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2 KEEGPFLPIXXXHG-UHFFFAOYSA-N KEEGPFLPIXXXHG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.302749192388825 C1C(OCC(C1(O)O)(O)O)CO 0.7066362946245969 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.19677314958824 696.0;1156.0;1156.0;1044.0;1144.0 (6S)-6-(hydroxymethyl)oxane-3,3,4,4-tetrol 56832479 InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2/t4-/m0/s1 KEEGPFLPIXXXHG-BYPYZUCNSA-N KEEGPFLPIXXXHG BYPYZUCNSA 2 C6H12O6 180.063388 5 5 2.302749192388825 C1[C@H](OCC(C1(O)O)(O)O)CO 0.7066362946245969 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 13104713 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2 DIXPFGZMLXBPCC-UHFFFAOYSA-N DIXPFGZMLXBPCC UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C(C1C(C(C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 55252999 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 DIXPFGZMLXBPCC-WGDKFINWSA-N DIXPFGZMLXBPCC WGDKFINWSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 57254767 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 DIXPFGZMLXBPCC-UNTFVMJOSA-N DIXPFGZMLXBPCC UNTFVMJOSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 67673707 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 DIXPFGZMLXBPCC-ZXXMMSQZSA-N DIXPFGZMLXBPCC ZXXMMSQZSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@]([C@@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 129734298 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 DIXPFGZMLXBPCC-VANKVMQKSA-N DIXPFGZMLXBPCC VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 129846748 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 DIXPFGZMLXBPCC-HPASCFBVSA-N DIXPFGZMLXBPCC HPASCFBVSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130756915 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 DIXPFGZMLXBPCC-DPYQTVNSSA-N DIXPFGZMLXBPCC DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130916948 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 DIXPFGZMLXBPCC-MOJAZDJTSA-N DIXPFGZMLXBPCC MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131004386 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 DIXPFGZMLXBPCC-OMMKOOBNSA-N DIXPFGZMLXBPCC OMMKOOBNSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131155266 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 DIXPFGZMLXBPCC-JGWLITMVSA-N DIXPFGZMLXBPCC JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.48166246453803 696.0;1156.0;1168.0;696.0;708.0 (2R,3R,4R,5S)-3-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-2,4-diol 67771456 InChI=1S/C6H12O6/c7-1-3-4(9)5(11-2-8)6(10)12-3/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 XIOZNZXLJWGKHY-SLPGGIOYSA-N XIOZNZXLJWGKHY SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.1510833660760036 C([C@H]1[C@H]([C@H]([C@@H](O1)O)OCO)O)O 0.7009796032422271 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 2,4,5,6-tetrahydroxyhexanoic acid 10350 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) YGMNHEPVTNXLLS-UHFFFAOYSA-N YGMNHEPVTNXLLS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C(C(C(CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 152990 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 YGMNHEPVTNXLLS-VAYJURFESA-N YGMNHEPVTNXLLS VAYJURFESA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid 5289313 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1 YGMNHEPVTNXLLS-MROZADKFSA-N YGMNHEPVTNXLLS MROZADKFSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2R,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 14122626 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m0/s1 YGMNHEPVTNXLLS-VPENINKCSA-N YGMNHEPVTNXLLS VPENINKCSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid 15560246 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m1/s1 YGMNHEPVTNXLLS-UOWFLXDJSA-N YGMNHEPVTNXLLS UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2S,4R,5S)-2,4,5,6-tetrahydroxyhexanoic acid 21596766 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1 YGMNHEPVTNXLLS-WISUUJSJSA-N YGMNHEPVTNXLLS WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid 21596768 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m0/s1 YGMNHEPVTNXLLS-YUPRTTJUSA-N YGMNHEPVTNXLLS YUPRTTJUSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2R,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid 21596770 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m0/s1 YGMNHEPVTNXLLS-LMVFSUKVSA-N YGMNHEPVTNXLLS LMVFSUKVSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 58966097 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5+/m0/s1 YGMNHEPVTNXLLS-LJJLCWGRSA-N YGMNHEPVTNXLLS LJJLCWGRSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (2R,4R,5S)-2,4,5,6-tetrahydroxyhexanoic acid 88049798 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m1/s1 YGMNHEPVTNXLLS-WDCZJNDASA-N YGMNHEPVTNXLLS WDCZJNDASA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (4S)-2,4,5,6-tetrahydroxyhexanoic acid 89007240 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5?/m0/s1 YGMNHEPVTNXLLS-KLFYCJEISA-N YGMNHEPVTNXLLS KLFYCJEISA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H](C(CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.85385431075508 448.0;708.0;448.0;348.0;708.0 (5R)-2,4,5,6-tetrahydroxyhexanoic acid 89391706 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3?,4?,5-/m1/s1 YGMNHEPVTNXLLS-ZAGMFXPOSA-N YGMNHEPVTNXLLS ZAGMFXPOSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H](C(CC(C(=O)O)O)O)O)O 0.7003083114856163 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 (2R,4R,5R)-2-methyloxane-2,3,3,4,5-pentol 102312079 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(7)2-12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5-/m1/s1 YQXNAPYLDCFJNJ-UOWFLXDJSA-N YQXNAPYLDCFJNJ UOWFLXDJSA 2 C6H12O6 180.063388 5 5 2.1867397557756103 C[C@@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000365901686557 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220837 696.0;1168.0;1156.0;708.0;1156.0 (2S,4R,5R)-2-methyloxane-2,3,3,4,5-pentol 102312080 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(7)2-12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m1/s1 YQXNAPYLDCFJNJ-WDCZJNDASA-N YQXNAPYLDCFJNJ WDCZJNDASA 2 C6H12O6 180.063388 5 5 2.1867397557756103 C[C@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000365901686557 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.309435530923 708.0;1168.0;1156.0;708.0;1168.0 2-methyloxane-3,3,4,5,5-pentol 70617731 InChI=1S/C6H12O6/c1-3-6(10,11)4(7)5(8,9)2-12-3/h3-4,7-11H,2H2,1H3 LRIUMAAXDVJLDM-UHFFFAOYSA-N LRIUMAAXDVJLDM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.1867397557756103 CC1C(C(C(CO1)(O)O)O)(O)O 0.6995582397214943 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 2,3-bis(hydroxymethyl)oxolane-2,3,4-triol 130151939 InChI=1S/C6H12O6/c7-2-5(10)4(9)1-12-6(5,11)3-8/h4,7-11H,1-3H2 HHSYLINFJSOYCX-UHFFFAOYSA-N HHSYLINFJSOYCX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.240426630012712 C1C(C(C(O1)(CO)O)(CO)O)O 0.6991689409871024 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4R)-2,3-bis(hydroxymethyl)oxolane-2,3,4-triol 130764812 InChI=1S/C6H12O6/c7-2-5(10)4(9)1-12-6(5,11)3-8/h4,7-11H,1-3H2/t4-,5-,6-/m1/s1 HHSYLINFJSOYCX-HSUXUTPPSA-N HHSYLINFJSOYCX HSUXUTPPSA 2 C6H12O6 180.063388 4 5 2.240426630012712 C1[C@H]([C@@]([C@](O1)(CO)O)(CO)O)O 0.6991689409871024 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R,6S)-oxepane-2,3,4,5,6-pentol 55278096 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 SRFTVSFDSVNYPW-KGJVWPDLSA-N SRFTVSFDSVNYPW KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@@H]([C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6S)-oxepane-2,3,4,5,6-pentol 90765396 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 SRFTVSFDSVNYPW-XKTQNOIPSA-N SRFTVSFDSVNYPW XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5R,6R)-oxepane-2,3,4,5,6-pentol 90789277 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 SRFTVSFDSVNYPW-RSVSWTKNSA-N SRFTVSFDSVNYPW RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6R)-oxepane-2,3,4,5,6-pentol 90834227 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 SRFTVSFDSVNYPW-PHYPRBDBSA-N SRFTVSFDSVNYPW PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5R,6R)-oxepane-2,3,4,5,6-pentol 90956207 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 SRFTVSFDSVNYPW-IVMDWMLBSA-N SRFTVSFDSVNYPW IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4R,5S,6R)-oxepane-2,3,4,5,6-pentol 91013860 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 SRFTVSFDSVNYPW-YIDFTEPTSA-N SRFTVSFDSVNYPW YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4R,5S,6R)-oxepane-2,3,4,5,6-pentol 91033771 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 SRFTVSFDSVNYPW-CBPJZXOFSA-N SRFTVSFDSVNYPW CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3S,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 91373259 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 SRFTVSFDSVNYPW-QTVWNMPRSA-N SRFTVSFDSVNYPW QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 101605267 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 SRFTVSFDSVNYPW-PQMKYFCFSA-N SRFTVSFDSVNYPW PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 101899445 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 SRFTVSFDSVNYPW-VFUOTHLCSA-N SRFTVSFDSVNYPW VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (3R,4S,5S,6R)-oxepane-2,3,4,5,6-pentol 129682539 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 SRFTVSFDSVNYPW-SVZMEOIVSA-N SRFTVSFDSVNYPW SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 2,3,4,5-tetrahydroxypentyl formate 89118335 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)2-12-3-8/h3-7,9-11H,1-2H2 ZIUGXRCZUHUUBI-UHFFFAOYSA-N ZIUGXRCZUHUUBI UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C(C(C(C(COC=O)O)O)O)O 0.698183974437099 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.65782981504248 448.0;1156.0;1156.0;708.0;708.0 2-(hydroxymethoxymethyl)oxolane-2,3,4-triol 134692640 InChI=1S/C6H12O6/c7-3-11-2-6(10)5(9)4(8)1-12-6/h4-5,7-10H,1-3H2 CEKBUEYGAPZQOM-UHFFFAOYSA-N CEKBUEYGAPZQOM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.088165387444208 C1C(C(C(O1)(COCO)O)O)O 0.6966613911911295 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 118.59721844274648 448.0;1156.0;696.0;796.0;708.0 2-(2,3-dihydroxypropyl)-3-(hydroxymethyl)oxirane-2,3-diol 141019626 InChI=1S/C6H12O6/c7-2-4(9)1-5(10)6(11,3-8)12-5/h4,7-11H,1-3H2 OURCKPCBEZQWBB-UHFFFAOYSA-N OURCKPCBEZQWBB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.0810643943553693 C(C(CO)O)C1(C(O1)(CO)O)O 0.6928917075081192 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.7555854669866 360.0;708.0;908.0;348.0;708.0 (1S,2S)-1-[(Z)-2-hydroxyethenoxy]butane-1,2,3,4-tetrol 88533372 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h1-2,4-11H,3H2/b2-1-/t4?,5-,6-/m0/s1 MMFCSLNACMTBES-BXSUKMQDSA-N MMFCSLNACMTBES BXSUKMQDSA 2 C6H12O6 180.063388 5 5 1.7717677695862832 C(C([C@@H]([C@@H](O)O/C=C\O)O)O)O 0.6922947191173188 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.7555854669866 360.0;708.0;908.0;348.0;708.0 (1S)-1-[(Z)-2-hydroxyethenoxy]butane-1,2,3,4-tetrol 88864799 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h1-2,4-11H,3H2/b2-1-/t4?,5?,6-/m0/s1 MMFCSLNACMTBES-UVNWSAAFSA-N MMFCSLNACMTBES UVNWSAAFSA 2 C6H12O6 180.063388 5 5 1.7717677695862832 C(C(C([C@@H](O)O/C=C\O)O)O)O 0.6922947191173188 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.73241886896315 448.0;1144.0;1168.0;708.0;708.0 (2S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3-triol 130760736 InChI=1S/C6H12O6/c7-2-3(8)4-1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 VLBLONYHBMFXMX-WISUUJSJSA-N VLBLONYHBMFXMX WISUUJSJSA 2 C6H12O6 180.063388 5 5 2.064183054336651 C1[C@H](O[C@@H](C1(O)O)O)[C@@H](CO)O 0.691764607674487 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.73241886896315 448.0;1144.0;1168.0;708.0;708.0 (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3-triol 130831300 InChI=1S/C6H12O6/c7-2-3(8)4-1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 VLBLONYHBMFXMX-MROZADKFSA-N VLBLONYHBMFXMX MROZADKFSA 2 C6H12O6 180.063388 5 5 2.064183054336651 C1[C@H](O[C@H](C1(O)O)O)[C@@H](CO)O 0.691764607674487 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 [(3R,4S)-1,3,4,5-tetrahydroxypentan-2-yl] formate 90338113 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h3-8,10-11H,1-2H2/t4-,5?,6+/m0/s1 KDWNRBSLLFDVTP-NOWQFEBASA-N KDWNRBSLLFDVTP NOWQFEBASA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H](C(CO)OC=O)O)O)O 0.6916030302603718 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 1,2,4,5,6-pentahydroxyhexan-3-one 439494 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2 DWJZKGYQNOQQEZ-UHFFFAOYSA-N DWJZKGYQNOQQEZ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 18392540 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 DWJZKGYQNOQQEZ-VPENINKCSA-N DWJZKGYQNOQQEZ VPENINKCSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53650133 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 DWJZKGYQNOQQEZ-UOWFLXDJSA-N DWJZKGYQNOQQEZ UOWFLXDJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782679 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5+/m1/s1 DWJZKGYQNOQQEZ-DEOSMSJNSA-N DWJZKGYQNOQQEZ DEOSMSJNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782680 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5-/m0/s1 DWJZKGYQNOQQEZ-DSDZBIDZSA-N DWJZKGYQNOQQEZ DSDZBIDZSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782687 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5+/m0/s1 DWJZKGYQNOQQEZ-LJJLCWGRSA-N DWJZKGYQNOQQEZ LJJLCWGRSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782688 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5-/m0/s1 DWJZKGYQNOQQEZ-LMVFSUKVSA-N DWJZKGYQNOQQEZ LMVFSUKVSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782691 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5-/m1/s1 DWJZKGYQNOQQEZ-MCZAYYIJSA-N DWJZKGYQNOQQEZ MCZAYYIJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782692 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 DWJZKGYQNOQQEZ-MROZADKFSA-N DWJZKGYQNOQQEZ MROZADKFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782700 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 DWJZKGYQNOQQEZ-VAYJURFESA-N DWJZKGYQNOQQEZ VAYJURFESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782702 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 DWJZKGYQNOQQEZ-WDCZJNDASA-N DWJZKGYQNOQQEZ WDCZJNDASA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782703 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 DWJZKGYQNOQQEZ-WISUUJSJSA-N DWJZKGYQNOQQEZ WISUUJSJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782706 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5-/m0/s1 DWJZKGYQNOQQEZ-YUPRTTJUSA-N DWJZKGYQNOQQEZ YUPRTTJUSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782707 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5?/m1/s1 DWJZKGYQNOQQEZ-ZZKAVYKESA-N DWJZKGYQNOQQEZ ZZKAVYKESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R)-1,2,4,5,6-pentahydroxyhexan-3-one 56637337 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5?/m1/s1 DWJZKGYQNOQQEZ-ACHVEOLNSA-N DWJZKGYQNOQQEZ ACHVEOLNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(=O)C(C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,4R)-1,2,4,5,6-pentahydroxyhexan-3-one 57000527 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1 DWJZKGYQNOQQEZ-YZNZAMEGSA-N DWJZKGYQNOQQEZ YZNZAMEGSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(=O)[C@@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,4S)-1,2,4,5,6-pentahydroxyhexan-3-one 57274391 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5+/m1/s1 DWJZKGYQNOQQEZ-KSFOROOFSA-N DWJZKGYQNOQQEZ KSFOROOFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(=O)[C@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,4R)-1,2,4,5,6-pentahydroxyhexan-3-one 57321363 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5+/m0/s1 DWJZKGYQNOQQEZ-ROTTUQNMSA-N DWJZKGYQNOQQEZ ROTTUQNMSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H](C(=O)[C@@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4S)-1,2,4,5,6-pentahydroxyhexan-3-one 88909360 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4?,5-/m0/s1 DWJZKGYQNOQQEZ-YCXLAJEKSA-N DWJZKGYQNOQQEZ YCXLAJEKSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4R)-1,2,4,5,6-pentahydroxyhexan-3-one 123860682 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4?,5-/m1/s1 DWJZKGYQNOQQEZ-ZAGMFXPOSA-N DWJZKGYQNOQQEZ ZAGMFXPOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130144871 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3 NFULHNCTYIJPKY-UHFFFAOYSA-N NFULHNCTYIJPKY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.121571811630539 COC1C(OC(C(O1)CO)O)O 0.6854777348701959 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 (3R,5R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130756933 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6-/m1/s1 NFULHNCTYIJPKY-YLZRJQLMSA-N NFULHNCTYIJPKY YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@H]1C(OC([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 (2R,3R,5S,6R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130924962 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 NFULHNCTYIJPKY-KAZBKCHUSA-N NFULHNCTYIJPKY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1[C@@H](O[C@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 (2S,3R,5S,6S)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130951439 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1 NFULHNCTYIJPKY-VANKVMQKSA-N NFULHNCTYIJPKY VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1[C@H](O[C@@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 (3R,5S)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 131089375 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6+/m1/s1 NFULHNCTYIJPKY-IHKGAJJJSA-N NFULHNCTYIJPKY IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1C(OC([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.1507245659618 708.0;1144.0;1168.0;720.0;1156.0 (2S,3R,5S,6R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 131212712 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1 NFULHNCTYIJPKY-MOJAZDJTSA-N NFULHNCTYIJPKY MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1[C@@H](O[C@@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.37204217348173 360.0;708.0;460.0;348.0;708.0 2-[(2S,3R)-2,3,4-trihydroxybutoxy]acetic acid 126511143 InChI=1S/C6H12O6/c7-1-4(8)5(9)2-12-3-6(10)11/h4-5,7-9H,1-3H2,(H,10,11)/t4-,5+/m1/s1 WWWGYNXQCCBESJ-UHNVWZDZSA-N WWWGYNXQCCBESJ UHNVWZDZSA 2 C6H12O6 180.063388 5 5 1.6913748267727227 C([C@H]([C@H](COCC(=O)O)O)O)O 0.6809501366442124 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.93750214495992 448.0;460.0;696.0;360.0;708.0 1,2,3-trihydroxypropyl 2-hydroxypropanoate 129638783 InChI=1S/C6H12O6/c1-3(8)5(10)12-6(11)4(9)2-7/h3-4,6-9,11H,2H2,1H3 WNQHRPUVDQKTAK-UHFFFAOYSA-N WNQHRPUVDQKTAK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6834082339318222 CC(C(=O)OC(C(CO)O)O)O 0.680481958698643 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.8745037500765 448.0;460.0;708.0;360.0;708.0 2-[(1R)-1,2,3-trihydroxypropoxy]propanoic acid 88912984 InChI=1S/C6H12O6/c1-3(5(9)10)12-6(11)4(8)2-7/h3-4,6-8,11H,2H2,1H3,(H,9,10)/t3?,4?,6-/m1/s1 YXVMZVHSOYGKPN-BBZZFXJRSA-N YXVMZVHSOYGKPN BBZZFXJRSA 2 C6H12O6 180.063388 5 5 1.6834082339318222 CC(C(=O)O)O[C@H](C(CO)O)O 0.6803469785625362 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.7152670856311 348.0;720.0;708.0;360.0;708.0 1-(2,3-dihydroxypropoxy)-1,3-dihydroxypropan-2-one 87127659 InChI=1S/C6H12O6/c7-1-4(9)3-12-6(11)5(10)2-8/h4,6-9,11H,1-3H2 MEPHZEKOXPNMHP-UHFFFAOYSA-N MEPHZEKOXPNMHP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7123098742755247 C(C(COC(C(=O)CO)O)O)O 0.6796718272142761 0.0 -2.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 124.61406164781297 494.0;954.0;1156.0;708.0;448.0 (2S,3R,4S)-2-[(1R)-1-hydroperoxy-2-hydroxyethyl]oxolane-3,4-diol 88008009 InChI=1S/C6H12O6/c7-1-4(12-10)6-5(9)3(8)2-11-6/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 QSFVFNCYLZYJTG-SLPGGIOYSA-N QSFVFNCYLZYJTG SLPGGIOYSA 2 C6H12O6 180.063388 5 5 1.9461765134291933 C1[C@@H]([C@H]([C@H](O1)[C@@H](CO)OO)O)O 0.677342698685478 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,3S,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 87483027 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5-,6+/m1/s1 GDKNBQYHAPQXQY-PBXRRBTRSA-N GDKNBQYHAPQXQY PBXRRBTRSA 2 C6H12O6 180.063388 4 5 1.7966954354816687 C([C@H]([C@@H]([C@@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2S,3R,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 87552185 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5-,6-/m1/s1 GDKNBQYHAPQXQY-HSUXUTPPSA-N GDKNBQYHAPQXQY HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.7966954354816687 C([C@H]([C@H]([C@@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (2R,3R,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 87844369 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5+,6-/m1/s1 GDKNBQYHAPQXQY-NGJCXOISSA-N GDKNBQYHAPQXQY NGJCXOISSA 2 C6H12O6 180.063388 4 5 1.7966954354816687 C([C@H]([C@H]([C@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.20580013183374 448.0;696.0;448.0;348.0;696.0 1,1,4,5,6-pentahydroxyhexan-2-one 25203575 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5-8,10-12H,1-2H2 CRNPVKXNKYLEEF-UHFFFAOYSA-N CRNPVKXNKYLEEF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6900384619827664 C(C(C(CO)O)O)C(=O)C(O)O 0.6760269859592942 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916868 708.0;1144.0;1156.0;708.0;1144.0 (2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,3,4-tetrol 102312085 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(2-7)12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m1/s1 KJDYOPZBYQNNRX-WDCZJNDASA-N KJDYOPZBYQNNRX WDCZJNDASA 2 C6H12O6 180.063388 5 5 2.0701486813970957 C[C@]1(C([C@@H]([C@H](O1)CO)O)(O)O)O 0.6756998609650309 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916868 708.0;1144.0;1156.0;708.0;1144.0 5-(hydroxymethyl)-2-methyloxolane-2,3,3,4-tetrol 133621029 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(2-7)12-5/h3-4,7-11H,2H2,1H3 KJDYOPZBYQNNRX-UHFFFAOYSA-N KJDYOPZBYQNNRX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.0701486813970957 CC1(C(C(C(O1)CO)O)(O)O)O 0.6756998609650309 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methoxypentanal 21126080 InChI=1S/C6H12O6/c1-12-6(11,3-8)5(10)4(9)2-7/h3-5,7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1 LBZJMFVJDQAINE-PBXRRBTRSA-N LBZJMFVJDQAINE PBXRRBTRSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 CO[C@@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753833531589133 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-methoxypentanal 22859305 InChI=1S/C6H12O6/c1-12-6(11,3-8)5(10)4(9)2-7/h3-5,7,9-11H,2H2,1H3/t4-,5-,6-/m1/s1 LBZJMFVJDQAINE-HSUXUTPPSA-N LBZJMFVJDQAINE HSUXUTPPSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 CO[C@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753833531589133 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (4R,5R)-3,3,4,5,6-pentahydroxyhexan-2-one 87551321 InChI=1S/C6H12O6/c1-3(8)6(11,12)5(10)4(9)2-7/h4-5,7,9-12H,2H2,1H3/t4-,5-/m1/s1 ROMSTJRBUPDHEH-RFZPGFLSSA-N ROMSTJRBUPDHEH RFZPGFLSSA 2 C6H12O6 180.063388 5 5 1.706944304622424 CC(=O)C([C@@H]([C@@H](CO)O)O)(O)O 0.674956853369113 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 2-hydroxyethyl 2,3,4-trihydroxybutanoate 21325454 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h4-5,7-10H,1-3H2 IUHMUTAJARQHTR-UHFFFAOYSA-N IUHMUTAJARQHTR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(COC(=O)C(C(CO)O)O)O 0.6748739430705999 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 2,3-dihydroxypropyl 2,3-dihydroxypropanoate 53240522 InChI=1S/C6H12O6/c7-1-4(9)3-12-6(11)5(10)2-8/h4-5,7-10H,1-3H2 FBIOZVDBZMZAQW-UHFFFAOYSA-N FBIOZVDBZMZAQW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7014669877226702 C(C(COC(=O)C(CO)O)O)O 0.6708046953017045 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 (2S,3S)-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentanal 87075753 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h1,4-5,8-12H,2-3H2/t4-,5+/m1/s1 JSBWWILZMPFWOD-UHNVWZDZSA-N JSBWWILZMPFWOD UHNVWZDZSA 2 C6H12O6 180.063388 4 5 1.7504511328965613 C(C(CO)([C@H]([C@@H](C=O)O)O)O)O 0.6698625114429221 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 (2R,3S)-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentanal 129668860 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h1,4-5,8-12H,2-3H2/t4-,5-/m0/s1 JSBWWILZMPFWOD-WHFBIAKZSA-N JSBWWILZMPFWOD WHFBIAKZSA 2 C6H12O6 180.063388 4 5 1.7504511328965613 C(C(CO)([C@H]([C@H](C=O)O)O)O)O 0.6698625114429221 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.77733627610178 448.0;896.0;448.0;808.0;708.0 (2S,3R,5S)-2,3,5,6-tetrahydroxyhexanoic acid 57203315 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m0/s1 WBUVERFKWNKTBB-LMVFSUKVSA-N WBUVERFKWNKTBB LMVFSUKVSA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C([C@@H](CO)O)[C@H]([C@@H](C(=O)O)O)O 0.6694726705420473 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.77733627610178 448.0;896.0;448.0;808.0;708.0 2,3,5,6-tetrahydroxyhexanoic acid 76492061 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) WBUVERFKWNKTBB-UHFFFAOYSA-N WBUVERFKWNKTBB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C(C(CO)O)C(C(C(=O)O)O)O 0.6694726705420473 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.77733627610178 448.0;896.0;448.0;808.0;708.0 (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoic acid 129698366 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 WBUVERFKWNKTBB-VAYJURFESA-N WBUVERFKWNKTBB VAYJURFESA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O 0.6694726705420473 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (Z)-hex-1-ene-1,2,3,4,5,6-hexol 13915243 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1- CDCKCSRWIDFXIZ-IWQZZHSRSA-N CDCKCSRWIDFXIZ IWQZZHSRSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(C(/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (E,3S,4S,5R)-hex-1-ene-1,2,3,4,5,6-hexol 20849435 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1+/t4-,5-,6+/m1/s1 CDCKCSRWIDFXIZ-CKTCYOIJSA-N CDCKCSRWIDFXIZ CKTCYOIJSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@@H]([C@@H](/C(=C\O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (Z,3S,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 87930841 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5-,6-/m1/s1 CDCKCSRWIDFXIZ-XVZHITNESA-N CDCKCSRWIDFXIZ XVZHITNESA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (E,3R,4R)-hex-1-ene-1,2,3,4,5,6-hexol 122674396 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1+/t4?,5-,6+/m0/s1 CDCKCSRWIDFXIZ-IUTCQTRYSA-N CDCKCSRWIDFXIZ IUTCQTRYSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C([C@H]([C@H](/C(=C\O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (3S,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 129685735 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/t4-,5-,6-/m1/s1 CDCKCSRWIDFXIZ-HSUXUTPPSA-N CDCKCSRWIDFXIZ HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@@H](C(=CO)O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (Z,3S,4R,5S)-hex-1-ene-1,2,3,4,5,6-hexol 129689904 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5+,6+/m0/s1 CDCKCSRWIDFXIZ-ZCANXKDNSA-N CDCKCSRWIDFXIZ ZCANXKDNSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840405 348.0;708.0;348.0;708.0 (Z,3R,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 145799609 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5+,6-/m1/s1 CDCKCSRWIDFXIZ-DOJCLLAZSA-N CDCKCSRWIDFXIZ DOJCLLAZSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4R,5S)-hex-2-ene-1,2,3,4,5,6-hexol 87881959 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/t3-,5+/m0/s1 NGHTTWGPJSZSKH-WVZVXSGGSA-N NGHTTWGPJSZSKH WVZVXSGGSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (E)-hex-2-ene-1,2,3,4,5,6-hexol 88353925 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/b6-4+ NGHTTWGPJSZSKH-GQCTYLIASA-N NGHTTWGPJSZSKH GQCTYLIASA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(/C(=C(/CO)\O)/O)O)O)O 0.6609037885540607 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 hex-2-ene-1,2,3,4,5,6-hexol 88887239 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2 NGHTTWGPJSZSKH-UHFFFAOYSA-N NGHTTWGPJSZSKH UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (E,4R,5R)-hex-2-ene-1,2,3,4,5,6-hexol 102026060 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/b6-4+/t3-,5-/m1/s1 NGHTTWGPJSZSKH-QYLFUISHSA-N NGHTTWGPJSZSKH QYLFUISHSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H](/C(=C(/CO)\O)/O)O)O)O 0.6609037885540607 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4R,5R)-hex-2-ene-1,2,3,4,5,6-hexol 140363618 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/t3-,5-/m1/s1 NGHTTWGPJSZSKH-NQXXGFSBSA-N NGHTTWGPJSZSKH NQXXGFSBSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 53710886 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2 CAKJHQCBJZVXFG-UHFFFAOYSA-N CAKJHQCBJZVXFG UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.0578592519857626 C(C1(C(C(C(C1O)O)O)O)O)O 0.660675196855785 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 102081109 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2/t2-,3+,4-,5+,6? CAKJHQCBJZVXFG-VJTZZWJDSA-N CAKJHQCBJZVXFG VJTZZWJDSA 2 C6H12O6 180.063388 4 5 2.0578592519857626 C(C1([C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)O)O 0.660675196855785 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 130756908 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2/t2-,3+,4+,5-,6? CAKJHQCBJZVXFG-KFJBKXNJSA-N CAKJHQCBJZVXFG KFJBKXNJSA 2 C6H12O6 180.063388 4 5 2.0578592519857626 C(C1([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O)O 0.660675196855785 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 71362950 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2 BENOXDOOIIEDRZ-UHFFFAOYSA-N BENOXDOOIIEDRZ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(=O)C(C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 (3S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 101281367 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m1/s1 BENOXDOOIIEDRZ-RXMQYKEDSA-N BENOXDOOIIEDRZ RXMQYKEDSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(=O)[C@H](C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.38365729649786 348.0;708.0;348.0;908.0 (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 102063639 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m0/s1 BENOXDOOIIEDRZ-YFKPBYRVSA-N BENOXDOOIIEDRZ YFKPBYRVSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(=O)[C@@H](C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 81982 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4-,6-/m1/s1 RJVPHXILZGIYQT-ZMIZWQJLSA-N RJVPHXILZGIYQT ZMIZWQJLSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 2,3,4,5-tetrahydroxy-2-methylpentanoic acid 343779 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11) RJVPHXILZGIYQT-UHFFFAOYSA-N RJVPHXILZGIYQT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 CC(C(C(CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (2R,3S,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 54270620 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6-/m1/s1 RJVPHXILZGIYQT-ALEPSDHESA-N RJVPHXILZGIYQT ALEPSDHESA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 92260882 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4-,6+/m1/s1 RJVPHXILZGIYQT-KODRXGBYSA-N RJVPHXILZGIYQT KODRXGBYSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426032 448.0;708.0;696.0;348.0;708.0 (2S,3S,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 92260883 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6+/m1/s1 RJVPHXILZGIYQT-IWGUZYHVSA-N RJVPHXILZGIYQT IWGUZYHVSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 108.79395344085383 696.0;954.0;708.0;942.0 5-hydroperoxy-2-(hydroxymethyl)oxane-3,4-diol 130356441 InChI=1S/C6H12O6/c7-1-3-5(8)6(9)4(12-10)2-11-3/h3-10H,1-2H2 KDWCVFSKRJOART-UHFFFAOYSA-N KDWCVFSKRJOART UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.008365000356862 C1C(C(C(C(O1)CO)O)O)OO 0.6565588336234545 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.68641455852847 696.0;1156.0;954.0;708.0;708.0 (2R,3S,4R)-2-(hydroxymethyl)-5-methylperoxyoxolane-3,4-diol 87086566 InChI=1S/C6H12O6/c1-10-12-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 CFEBPRXFUJGAFY-JDJSBBGDSA-N CFEBPRXFUJGAFY JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.934138129953422 COOC1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556760994699364 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.68641455852847 696.0;1156.0;954.0;708.0;708.0 (2R,3S,4R,5S)-2-(hydroxymethyl)-5-methylperoxyoxolane-3,4-diol 88053620 InChI=1S/C6H12O6/c1-10-12-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 CFEBPRXFUJGAFY-KAZBKCHUSA-N CFEBPRXFUJGAFY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 1.934138129953422 COO[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556760994699364 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 1,2,4,5-tetrahydroxy-2-(hydroxymethyl)pentan-3-one 11789803 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h4,7-10,12H,1-3H2 NKNGMKRPKPWBPW-UHFFFAOYSA-N NKNGMKRPKPWBPW UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(C(=O)C(CO)(CO)O)O)O 0.6555075639093011 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.17004856417196 448.0;708.0;348.0;708.0 (4R)-1,2,4,5-tetrahydroxy-2-(hydroxymethyl)pentan-3-one 91139442 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h4,7-10,12H,1-3H2/t4-/m1/s1 NKNGMKRPKPWBPW-SCSAIBSYSA-N NKNGMKRPKPWBPW SCSAIBSYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H](C(=O)C(CO)(CO)O)O)O 0.6555075639093011 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 3,4,5-trihydroxy-2-methoxypentanoic acid 18962750 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11) PRDVIZXPGNYSLK-UHFFFAOYSA-N PRDVIZXPGNYSLK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 COC(C(C(CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 (2R,3R,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 87812235 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4-,5-/m1/s1 PRDVIZXPGNYSLK-UOWFLXDJSA-N PRDVIZXPGNYSLK UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 CO[C@H]([C@@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 (2R,3S,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 88444459 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5-/m1/s1 PRDVIZXPGNYSLK-MROZADKFSA-N PRDVIZXPGNYSLK MROZADKFSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 CO[C@H]([C@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 (3S,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 89370086 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5?/m1/s1 PRDVIZXPGNYSLK-OVEKKEMJSA-N PRDVIZXPGNYSLK OVEKKEMJSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 COC([C@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.60569756408988 696.0;1156.0;1168.0;708.0;1156.0 (3R,4S,5R)-5-(hydroxymethyl)-2-methoxyoxolane-2,3,4-triol 140490639 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(2-7)12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6?/m1/s1 WLTXHQFFDAOSPG-JDJSBBGDSA-N WLTXHQFFDAOSPG JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.9338107739346444 COC1([C@@H]([C@@H]([C@H](O1)CO)O)O)O 0.6468637478340588 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 92132367 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6?/m0/s1 MCVLJGKJLUAINT-NSHGFSBMSA-N MCVLJGKJLUAINT NSHGFSBMSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 COC1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 97302374 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6+/m0/s1 MCVLJGKJLUAINT-UNTFVMJOSA-N MCVLJGKJLUAINT UNTFVMJOSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 CO[C@@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 97302375 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m0/s1 MCVLJGKJLUAINT-AZGQCCRYSA-N MCVLJGKJLUAINT AZGQCCRYSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 CO[C@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R)-2-methoxyoxane-2,3,4,5-tetrol 130904226 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6?/m1/s1 MCVLJGKJLUAINT-VRPWFDPXSA-N MCVLJGKJLUAINT VRPWFDPXSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 COC1([C@H]([C@@H]([C@@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 2-methoxyoxane-2,3,4,5-tetrol 133665401 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3 MCVLJGKJLUAINT-UHFFFAOYSA-N MCVLJGKJLUAINT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 COC1(C(C(C(CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.21498457809182 360.0;908.0;460.0;708.0;708.0 [(3S)-1,3,4-trihydroxybutan-2-yl] 2-hydroxyacetate 88902498 InChI=1S/C6H12O6/c7-1-4(10)5(2-8)12-6(11)3-9/h4-5,7-10H,1-3H2/t4-,5?/m0/s1 GSXQIQHTQRJPHY-ROLXFIACSA-N GSXQIQHTQRJPHY ROLXFIACSA 2 C6H12O6 180.063388 5 5 1.7547259469820096 C([C@@H](C(CO)OC(=O)CO)O)O 0.6446912874857845 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.56799037710365 448.0;460.0;506.0;146.0;1191.0 2,3-dihydroxypropyl 2-methoxyethaneperoxoate 57128233 InChI=1S/C6H12O6/c1-10-4-6(9)12-11-3-5(8)2-7/h5,7-8H,2-4H2,1H3 SSMZXAJDEWOMSG-UHFFFAOYSA-N SSMZXAJDEWOMSG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1505102820534823 COCC(=O)OOCC(CO)O 0.6423213010092098 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.0807194003648 448.0;696.0;448.0;360.0;696.0 3-(2,3-dihydroxypropoxy)-1,1-dihydroxypropan-2-one 87586719 InChI=1S/C6H12O6/c7-1-4(8)2-12-3-5(9)6(10)11/h4,6-8,10-11H,1-3H2 PPYMILLCUXFVSY-UHFFFAOYSA-N PPYMILLCUXFVSY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4916828505201474 C(C(COCC(=O)C(O)O)O)O 0.6317937496555659 0.0 -2.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 148.2722089480756 360.0;720.0;460.0;360.0;896.0 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid 59520553 InChI=1S/C6H12O6/c7-1-5(2-8)12-4-11-3-6(9)10/h5,7-8H,1-4H2,(H,9,10) LAUCIBAMLVBHRW-UHFFFAOYSA-N LAUCIBAMLVBHRW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4637393752437327 C(C(CO)OCOCC(=O)O)O 0.6263122426410006 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.09760841476293 696.0;1156.0;954.0;696.0;708.0 (3R,4R,5R)-5-(hydroxymethyl)-3-methylperoxyoxolane-2,4-diol 88114110 InChI=1S/C6H12O6/c1-10-12-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 FDMMGNRGBZLRQN-JDJSBBGDSA-N FDMMGNRGBZLRQN JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.787746656849196 COO[C@@H]1[C@@H]([C@H](OC1O)CO)O 0.6256909509620683 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 123.97215093987828 448.0;896.0;708.0;708.0;708.0 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid 122551455 InChI=1S/C6H12O6/c1-3(8)12-5(6(10)11)4(9)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4?,5?/m1/s1 KXSHRYLDGWWVLS-JYMNUSQCSA-N KXSHRYLDGWWVLS JYMNUSQCSA 2 C6H12O6 180.063388 5 5 1.698598607304704 C[C@H](O)OC(C(CO)O)C(=O)O 0.6237663383246006 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 96.94052070120166 708.0;1144.0;1044.0;1144.0 (2S,3S,5R)-5-(hydroxymethyl)-5-methyloxolane-2,3,4,4-tetrol 90705115 InChI=1S/C6H12O6/c1-5(2-7)6(10,11)3(8)4(9)12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m0/s1 FVRDNMKRZDRRHG-VAYJURFESA-N FVRDNMKRZDRRHG VAYJURFESA 2 C6H12O6 180.063388 4 5 1.9578958157581015 C[C@]1(C([C@H]([C@H](O1)O)O)(O)O)CO 0.6205204457708294 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 2,3,4,6-tetrahydroxyhexanoic acid 14159385 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) VAJQHYPITCSKAO-UHFFFAOYSA-N VAJQHYPITCSKAO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)C(C(C(C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 (2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 87308158 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1 VAJQHYPITCSKAO-MROZADKFSA-N VAJQHYPITCSKAO MROZADKFSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 (2S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 89334583 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5+/m1/s1 VAJQHYPITCSKAO-DEOSMSJNSA-N VAJQHYPITCSKAO DEOSMSJNSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@H](C([C@@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 91281326 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1 VAJQHYPITCSKAO-WISUUJSJSA-N VAJQHYPITCSKAO WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 (2R,3S,4S)-2,3,4,6-tetrahydroxyhexanoic acid 129685673 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 VAJQHYPITCSKAO-VAYJURFESA-N VAJQHYPITCSKAO VAYJURFESA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169307651824879 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 117.83676275407001 448.0;1072.0;612.0;708.0 hex-3-ene-1,2,3,4,5,6-hexol 88882203 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-4,7-12H,1-2H2 GSHJPMVHZYZFKY-UHFFFAOYSA-N GSHJPMVHZYZFKY UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(=C(C(CO)O)O)O)O)O 0.6151951664918496 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.01299096878208 448.0;908.0;708.0;708.0 1,2,4,5-tetrahydroxypentan-3-yl formate 89222860 InChI=1S/C6H12O6/c7-1-4(10)6(12-3-9)5(11)2-8/h3-8,10-11H,1-2H2 HVHIIRJYMMXGCS-UHFFFAOYSA-N HVHIIRJYMMXGCS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.7274951157812775 C(C(C(C(CO)O)OC=O)O)O 0.6128058063873714 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (1S,2S,3S,4S)-1,2-bis(hydroxymethyl)cyclobutane-1,2,3,4-tetrol 131037385 InChI=1S/C6H12O6/c7-1-5(11)3(9)4(10)6(5,12)2-8/h3-4,7-12H,1-2H2/t3-,4-,5-,6-/m0/s1 HNELUFNBKBFPKK-BXKVDMCESA-N HNELUFNBKBFPKK BXKVDMCESA 2 C6H12O6 180.063388 4 5 1.8251991734157906 C([C@@]1([C@H]([C@@H]([C@]1(CO)O)O)O)O)O 0.6116195680198235 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 1,2-bis(hydroxymethyl)cyclobutane-1,2,3,4-tetrol 133618731 InChI=1S/C6H12O6/c7-1-5(11)3(9)4(10)6(5,12)2-8/h3-4,7-12H,1-2H2 HNELUFNBKBFPKK-UHFFFAOYSA-N HNELUFNBKBFPKK UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8251991734157906 C(C1(C(C(C1(CO)O)O)O)O)O 0.6116195680198235 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.6893802317345 448.0;460.0;506.0;146.0;1168.0 1-methoxy-2-(3-methoxyoxiran-2-yl)peroxyethanol 137459074 InChI=1S/C6H12O6/c1-8-4(7)3-10-12-6-5(9-2)11-6/h4-7H,3H2,1-2H3 UFUWTHYARUDPGY-UHFFFAOYSA-N UFUWTHYARUDPGY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9830138095669236 COC1C(O1)OOCC(O)OC 0.6072652982803697 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.8236657436202 708.0;1156.0;1156.0;696.0;1168.0 2-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,5-diol 89122051 InChI=1S/C6H12O6/c1-10-6(9)4-11-5(8,2-7)3-12-6/h7-9H,2-4H2,1H3 HLQNONNCLLMWBS-UHFFFAOYSA-N HLQNONNCLLMWBS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7433987365676769 COC1(COC(CO1)(CO)O)O 0.6071830003698151 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.41508153492614 360.0;908.0;460.0;348.0;708.0 methyl 2,3,4-trihydroxybutyl carbonate 141441030 InChI=1S/C6H12O6/c1-11-6(10)12-3-5(9)4(8)2-7/h4-5,7-9H,2-3H2,1H3 SILKCNVSYOFQTG-UHFFFAOYSA-N SILKCNVSYOFQTG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3632839233315353 COC(=O)OCC(C(CO)O)O 0.6054376521789115 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739043 696.0;1144.0;1180.0;720.0;708.0 (5-hydroxy-6-methoxy-1,4-dioxan-2-yl)methanediol 130146906 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3 OHSZJRUBVIFWRT-UHFFFAOYSA-N OHSZJRUBVIFWRT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6913751308625409 COC1C(OCC(O1)C(O)O)O 0.6024720165154349 0.0 -1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739043 696.0;1144.0;1180.0;720.0;708.0 [(2R,5R,6S)-5-hydroxy-6-methoxy-1,4-dioxan-2-yl]methanediol 130924963 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3/t3-,5-,6+/m1/s1 OHSZJRUBVIFWRT-PUFIMZNGSA-N OHSZJRUBVIFWRT PUFIMZNGSA 2 C6H12O6 180.063388 5 5 1.6913751308625409 CO[C@@H]1[C@@H](OC[C@@H](O1)C(O)O)O 0.6024720165154349 0.0 -1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739043 696.0;1144.0;1180.0;720.0;708.0 [(2R,5S,6S)-5-hydroxy-6-methoxy-1,4-dioxan-2-yl]methanediol 131143011 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3/t3-,5+,6+/m1/s1 OHSZJRUBVIFWRT-PYWDMBMJSA-N OHSZJRUBVIFWRT PYWDMBMJSA 2 C6H12O6 180.063388 5 5 1.6913751308625409 CO[C@@H]1[C@H](OC[C@@H](O1)C(O)O)O 0.6024720165154349 0.0 -1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 125.413002488715 460.0;896.0;448.0;708.0;720.0 2,4-dihydroxy-3-(2-hydroxyethoxy)butanoic acid 21325453 InChI=1S/C6H12O6/c7-1-2-12-4(3-8)5(9)6(10)11/h4-5,7-9H,1-3H2,(H,10,11) DBGNZLGFADRTCA-UHFFFAOYSA-N DBGNZLGFADRTCA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5748760984057113 C(COC(CO)C(C(=O)O)O)O 0.6007670088661974 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472361 448.0;896.0;708.0;808.0;708.0 (2R,4S)-2,4,5-trihydroxy-2-methoxypentanoic acid 88100451 InChI=1S/C6H12O6/c1-12-6(11,5(9)10)2-4(8)3-7/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t4-,6+/m0/s1 GAAFZORPZULBJW-UJURSFKZSA-N GAAFZORPZULBJW UJURSFKZSA 2 C6H12O6 180.063388 5 5 1.6132378855000915 CO[C@](C[C@@H](CO)O)(C(=O)O)O 0.5991927218172852 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472361 448.0;896.0;708.0;808.0;708.0 (2S,4S)-2,4,5-trihydroxy-2-methoxypentanoic acid 88101719 InChI=1S/C6H12O6/c1-12-6(11,5(9)10)2-4(8)3-7/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t4-,6-/m0/s1 GAAFZORPZULBJW-NJGYIYPDSA-N GAAFZORPZULBJW NJGYIYPDSA 2 C6H12O6 180.063388 5 5 1.6132378855000915 CO[C@@](C[C@@H](CO)O)(C(=O)O)O 0.5991927218172852 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937692 448.0;708.0;708.0;348.0;708.0 (2R,3R,4R)-3,4,5-trihydroxy-2-methylperoxypentanal 88234454 InChI=1S/C6H12O6/c1-11-12-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5+,6-/m1/s1 KMTRUWOODYSAAW-NGJCXOISSA-N KMTRUWOODYSAAW NGJCXOISSA 2 C6H12O6 180.063388 5 5 1.3481277608211193 COO[C@@H](C=O)[C@@H]([C@@H](CO)O)O 0.5991665596909989 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 132.80261851506677 448.0;448.0;896.0;696.0;708.0 3,3,4,5-tetrahydroxy-2-methoxypentanal 21120830 InChI=1S/C6H12O6/c1-12-5(3-8)6(10,11)4(9)2-7/h3-5,7,9-11H,2H2,1H3 NWPADKZVSILPKH-UHFFFAOYSA-N NWPADKZVSILPKH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4766585890363377 COC(C=O)C(C(CO)O)(O)O 0.5958911280252663 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 138.81150413574727 360.0;448.0;896.0;708.0;460.0 [2-(1,2-dihydroxyethoxy)-2-hydroxyethyl] acetate 88461799 InChI=1S/C6H12O6/c1-4(8)11-3-6(10)12-5(9)2-7/h5-7,9-10H,2-3H2,1H3 MUTFHDABJAFRDE-UHFFFAOYSA-N MUTFHDABJAFRDE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4116060091725677 CC(=O)OCC(O)OC(CO)O 0.5950496178006006 0.0 -1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9813655912951 708.0;1156.0;1168.0;720.0;1168.0 2,2-bis(hydroxymethyl)-4-methoxy-1,3-dioxolan-4-ol 89122052 InChI=1S/C6H12O6/c1-10-6(9)4-11-5(2-7,3-8)12-6/h7-9H,2-4H2,1H3 ZGYKMQHPTWYBAV-UHFFFAOYSA-N ZGYKMQHPTWYBAV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6799452165484146 COC1(COC(O1)(CO)CO)O 0.5919993205743184 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.00562272380668 708.0;696.0;1044.0;448.0 2-[1,2-dihydroxy-3-(hydroxymethyl)cyclopropyl]ethane-1,1,2-triol 89708208 InChI=1S/C6H12O6/c7-1-2-3(8)6(2,12)4(9)5(10)11/h2-5,7-12H,1H2 GCFPHAIZTQXGHT-UHFFFAOYSA-N GCFPHAIZTQXGHT UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1C(C1(C(C(O)O)O)O)O)O 0.5910570835489198 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 123.71061442738792 448.0;708.0;708.0;808.0;708.0 4,5-dihydroxy-2-(hydroxymethoxy)pentanoic acid 21613505 InChI=1S/C6H12O6/c7-2-4(9)1-5(6(10)11)12-3-8/h4-5,7-9H,1-3H2,(H,10,11) MNPKUUPAUGGWTA-UHFFFAOYSA-N MNPKUUPAUGGWTA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5443195533079412 C(C(CO)O)C(C(=O)O)OCO 0.5906767290809949 0.0 -1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 143.75805976937744 448.0;460.0;908.0;506.0;494.0 (1-hydroperoxy-2,3-dihydroxypropyl) propanoate 88112408 InChI=1S/C6H12O6/c1-2-5(9)11-6(12-10)4(8)3-7/h4,6-8,10H,2-3H2,1H3 BCHYQUHUWVJGDA-UHFFFAOYSA-N BCHYQUHUWVJGDA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3235270688042777 CCC(=O)OC(C(CO)O)OO 0.5870769291253997 0.0 -1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.6860499180171 708.0;1156.0;696.0;1156.0 [5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 57185028 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2 MHLGBFDGUDRGQD-UHFFFAOYSA-N MHLGBFDGUDRGQD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1C(OCC(O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.6860499180171 708.0;1156.0;696.0;1156.0 [(2R,5S)-5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351587 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2/t3-,4+ MHLGBFDGUDRGQD-ZXZARUISSA-N MHLGBFDGUDRGQD ZXZARUISSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1[C@@H](OC[C@H](O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.6860499180171 708.0;1156.0;696.0;1156.0 [(2R,5R)-5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351590 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2/t3-,4-/m1/s1 MHLGBFDGUDRGQD-QWWZWVQMSA-N MHLGBFDGUDRGQD QWWZWVQMSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1[C@@H](OC[C@@H](O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.93625025790499 696.0;896.0;448.0;696.0;896.0 2,3,5-trihydroxy-3-(hydroxymethyl)pentanoic acid 139473882 InChI=1S/C6H12O6/c7-2-1-6(12,3-8)4(9)5(10)11/h4,7-9,12H,1-3H2,(H,10,11) BOIHGCDOVPUSJX-UHFFFAOYSA-N BOIHGCDOVPUSJX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.528364356898832 C(CO)C(CO)(C(C(=O)O)O)O 0.5792256880609683 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 123.16347329620478 448.0;708.0;696.0;460.0 (3S)-2-[(1R)-1,2-dihydroxyethoxy]-3,4-dihydroxybutanal 88533110 InChI=1S/C6H12O6/c7-1-4(10)5(2-8)12-6(11)3-9/h2,4-7,9-11H,1,3H2/t4-,5?,6+/m0/s1 HHNBYTVTYGZYAJ-NOWQFEBASA-N HHNBYTVTYGZYAJ NOWQFEBASA 2 C6H12O6 180.063388 4 5 1.4857825407676164 C([C@@H](C(C=O)O[C@H](CO)O)O)O 0.5771620857310771 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 2,3-dihydroxypropyl 2-hydroxyethyl carbonate 89386281 InChI=1S/C6H12O6/c7-1-2-11-6(10)12-4-5(9)3-8/h5,7-9H,1-4H2 ZUDFPKWLRCPYAY-UHFFFAOYSA-N ZUDFPKWLRCPYAY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2479530355604254 C(COC(=O)OCC(CO)O)O 0.57518273795542 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028941 696.0;1144.0;1044.0;696.0 1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 67889344 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2 ZYLQSHSELIILKU-UHFFFAOYSA-N ZYLQSHSELIILKU UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1C(C(C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028941 696.0;1144.0;1044.0;696.0 (3R)-1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 70671709 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2/t2?,3-,4?,6?/m1/s1 ZYLQSHSELIILKU-WAYBQBKNSA-N ZYLQSHSELIILKU WAYBQBKNSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1[C@H](C(C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028941 696.0;1144.0;1044.0;696.0 (2S,3R)-1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 89159791 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2/t2?,3-,4+,6?/m1/s1 ZYLQSHSELIILKU-GBBFVISNSA-N ZYLQSHSELIILKU GBBFVISNSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1[C@H]([C@@H](C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol 18600751 InChI=1S/C6H12O6/c7-2-1-6(11,12)5(10)4(9)3(2)8/h2-5,7-12H,1H2/t2-,3-,4-,5+/m1/s1 XLBBVJOJGOPZNJ-AIHAYLRMSA-N XLBBVJOJGOPZNJ AIHAYLRMSA 2 C6H12O6 180.063388 4 5 1.621876517020973 C1[C@H]([C@H]([C@H]([C@@H](C1(O)O)O)O)O)O 0.5687496402378376 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 (2R,3R)-cyclohexane-1,1,2,3,4,6-hexol 53879198 InChI=1S/C6H12O6/c7-2-1-3(8)6(11,12)5(10)4(2)9/h2-5,7-12H,1H2/t2?,3?,4-,5-/m1/s1 HIOPBKVRBJXKLJ-UWQBAILRSA-N HIOPBKVRBJXKLJ UWQBAILRSA 2 C6H12O6 180.063388 4 5 1.621876517020973 C1C([C@H]([C@H](C(C1O)(O)O)O)O)O 0.5687496402378376 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 1-(2,3-dihydroxypropoxy)-1,1-dihydroxypropan-2-one 88063761 InChI=1S/C6H12O6/c1-4(8)6(10,11)12-3-5(9)2-7/h5,7,9-11H,2-3H2,1H3 ZUFZNMSRWCMVEN-UHFFFAOYSA-N ZUFZNMSRWCMVEN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2146020980619852 CC(=O)C(O)(O)OCC(CO)O 0.5681508001115463 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.48492955781322 460.0;708.0;720.0;348.0;720.0 2-hydroxyethyl 2-hydroxy-2-(2-hydroxyethoxy)acetate 21292407 InChI=1S/C6H12O6/c7-1-3-11-5(9)6(10)12-4-2-8/h5,7-9H,1-4H2 PEBNOWIXQAJUHT-UHFFFAOYSA-N PEBNOWIXQAJUHT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1962605903751422 C(COC(C(=O)OCCO)O)O 0.5660857831883342 0.0 -1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.3768903561909 708.0;954.0;942.0;708.0;954.0 6-methylperoxyoxane-2,3,5-triol 89127286 InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3 NNOJKHRTOQFTPA-UHFFFAOYSA-N NNOJKHRTOQFTPA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5027227838885526 COOC1C(CC(C(O1)O)O)O 0.5640503766514986 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.3768903561909 708.0;954.0;942.0;708.0;954.0 (3S)-6-methylperoxyoxane-2,3,5-triol 89127293 InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6?/m0/s1 NNOJKHRTOQFTPA-ALMVMMGASA-N NNOJKHRTOQFTPA ALMVMMGASA 2 C6H12O6 180.063388 5 5 1.5027227838885526 COOC1C(C[C@@H](C(O1)O)O)O 0.5640503766514986 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.94422934359275 708.0;720.0;448.0;360.0;908.0 2-(1,3-dihydroxypropan-2-yloxy)ethyl hydrogen carbonate 87539876 InChI=1S/C6H12O6/c7-3-5(4-8)11-1-2-12-6(9)10/h5,7-8H,1-4H2,(H,9,10) IRNLMRKLOFRNCQ-UHFFFAOYSA-N IRNLMRKLOFRNCQ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2418284201737768 C(COC(=O)O)OC(CO)CO 0.5638221289476903 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 100.79185963395953 348.0;896.0;696.0;908.0 2,3,3,4,6-pentahydroxyhexanal 59760382 InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h3-5,7,9-12H,1-2H2 DOXLWTVYGBKSIJ-UHFFFAOYSA-N DOXLWTVYGBKSIJ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5995011453089945 C(CO)C(C(C(C=O)O)(O)O)O 0.5532059479237175 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl 2,3-dihydroxy-4-methylperoxybutanoate 53871169 InChI=1S/C6H12O6/c1-10-6(9)5(8)4(7)3-12-11-2/h4-5,7-8H,3H2,1-2H3 HDFUOTIINXQMFL-UHFFFAOYSA-N HDFUOTIINXQMFL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.096607422693142 COC(=O)C(C(COOC)O)O 0.5527152499987374 0.0 -1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 127268 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2 BLPOWCHYQBILIK-UHFFFAOYSA-N BLPOWCHYQBILIK UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C(C(C(CO)(C(C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 87075755 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6+/m1/s1 BLPOWCHYQBILIK-PBXRRBTRSA-N BLPOWCHYQBILIK PBXRRBTRSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C([C@H]([C@](CO)([C@@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 (2S,3S,4R)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 117847112 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m1/s1 BLPOWCHYQBILIK-HSUXUTPPSA-N BLPOWCHYQBILIK HSUXUTPPSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C([C@H]([C@@](CO)([C@@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 (2R,3R,4S)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 129846744 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m0/s1 BLPOWCHYQBILIK-ZLUOBGJFSA-N BLPOWCHYQBILIK ZLUOBGJFSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C([C@@H]([C@](CO)([C@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 98.19296207202883 348.0;696.0;808.0;908.0 (4S,5R)-1,3,3,4,5-pentahydroxyhexan-2-one 91119676 InChI=1S/C6H12O6/c1-3(8)5(10)6(11,12)4(9)2-7/h3,5,7-8,10-12H,2H2,1H3/t3-,5+/m1/s1 KYPGFQWSSJSNGV-WUJLRWPWSA-N KYPGFQWSSJSNGV WUJLRWPWSA 2 C6H12O6 180.063388 4 5 1.6178964716983828 C[C@H]([C@@H](C(C(=O)CO)(O)O)O)O 0.5515161546507084 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.3790805577891 448.0;740.0;942.0;640.0;740.0 3-(tetraoxepan-5-yl)propane-1,2-diol 140198285 InChI=1S/C6H12O6/c7-4-5(8)3-6-1-2-9-11-12-10-6/h5-8H,1-4H2 BXIIGXZOJFZLJN-UHFFFAOYSA-N BXIIGXZOJFZLJN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3180049779631553 C1COOOOC1CC(CO)O 0.5508190716217721 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.643786111399 448.0;720.0;708.0;360.0;708.0 1,1-dihydroxypropyl 2,3-dihydroxypropanoate 141334939 InChI=1S/C6H12O6/c1-2-6(10,11)12-5(9)4(8)3-7/h4,7-8,10-11H,2-3H2,1H3 HCPRSGHFYYACAA-UHFFFAOYSA-N HCPRSGHFYYACAA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1280844392435114 CCC(O)(O)OC(=O)C(CO)O 0.5499088301747959 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 [6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 57024486 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2 KQWHSDKHOQDDHW-UHFFFAOYSA-N KQWHSDKHOQDDHW UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1C(OC(CO1)C(O)O)C(O)O 0.5483965766455959 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 [(2R,6S)-6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351588 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2/t3-,4+ KQWHSDKHOQDDHW-ZXZARUISSA-N KQWHSDKHOQDDHW ZXZARUISSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1[C@@H](O[C@@H](CO1)C(O)O)C(O)O 0.5483965766455959 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 [(2R,6R)-6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351589 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2/t3-,4-/m1/s1 KQWHSDKHOQDDHW-QWWZWVQMSA-N KQWHSDKHOQDDHW QWWZWVQMSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1[C@@H](O[C@H](CO1)C(O)O)C(O)O 0.5483965766455959 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 101.67313472341797 348.0;696.0;696.0;908.0 1,3,3,4,6-pentahydroxyhexan-2-one 91546410 InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h4,7-9,11-12H,1-3H2 QUWKMMMGTDQMDH-UHFFFAOYSA-N QUWKMMMGTDQMDH UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.558849947464521 C(CO)C(C(C(=O)CO)(O)O)O 0.5465229905414675 0.0 -3.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.29721682167164 448.0;708.0;896.0;348.0;696.0 1,1,1,4,5-pentahydroxy-2-methylpentan-3-one 140974117 InChI=1S/C6H12O6/c1-3(6(10,11)12)5(9)4(8)2-7/h3-4,7-8,10-12H,2H2,1H3 CLANAPVZGMVPGG-UHFFFAOYSA-N CLANAPVZGMVPGG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0885883172254993 CC(C(=O)C(CO)O)C(O)(O)O 0.5429812382594472 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 53758948 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2 DGMRXHQLISIJSG-UHFFFAOYSA-N DGMRXHQLISIJSG UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.6000058527662613 C(C(C(CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 (3S,4R)-1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 53758950 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2/t4-,6+/m1/s1 DGMRXHQLISIJSG-XINAWCOVSA-N DGMRXHQLISIJSG XINAWCOVSA 2 C6H12O6 180.063388 3 5 1.6000058527662613 C([C@H]([C@@](CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.65836695523578 348.0;696.0;708.0 (3R,4R)-1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 90973222 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2/t4-,6-/m1/s1 DGMRXHQLISIJSG-INEUFUBQSA-N DGMRXHQLISIJSG INEUFUBQSA 2 C6H12O6 180.063388 3 5 1.6000058527662613 C([C@H]([C@](CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 155.4070692862989 360.0;694.0;460.0;348.0;460.0 2-[2-(2-hydroperoxyethoxy)ethoxy]acetic acid 23563852 InChI=1S/C6H12O6/c7-6(8)5-11-2-1-10-3-4-12-9/h9H,1-5H2,(H,7,8) DMAVVNFQYHHDII-UHFFFAOYSA-N DMAVVNFQYHHDII UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9690424581794956 C(COCC(=O)O)OCCOO 0.5372941159816725 0.0 -1.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.6924389469871 696.0;448.0;708.0;708.0;448.0 ethyl 2,3,4,4-tetrahydroxybutanoate 141363261 InChI=1S/C6H12O6/c1-2-12-6(11)4(8)3(7)5(9)10/h3-5,7-10H,2H2,1H3 DBVDHMIJBPDHLB-UHFFFAOYSA-N DBVDHMIJBPDHLB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1915513556698294 CCOC(=O)C(C(C(O)O)O)O 0.5355411150327882 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 (2S,3S,4R,5S)-2-methyloxane-2,3,4,5,6-pentol 141209818 InChI=1S/C6H12O6/c1-6(11)4(9)2(7)3(8)5(10)12-6/h2-5,7-11H,1H3/t2-,3+,4+,5?,6+/m1/s1 KGHQOVQECYJVDT-NURPGYHYSA-N KGHQOVQECYJVDT NURPGYHYSA 2 C6H12O6 180.063388 5 5 1.400927235923453 C[C@]1([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.5355176722724488 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 131.48209141055025 448.0;942.0;942.0;494.0;740.0 1-(6-methyltetraoxepan-5-yl)ethane-1,2-diol 140145079 InChI=1S/C6H12O6/c1-4-3-9-11-12-10-6(4)5(8)2-7/h4-8H,2-3H2,1H3 MUHZTEQNAITOKE-UHFFFAOYSA-N MUHZTEQNAITOKE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1929955088038764 CC1COOOOC1C(CO)O 0.5332523237604287 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 120.99718761340107 708.0;908.0;460.0;708.0;696.0 1,3-dihydroxybutan-2-yl 2,2-dihydroxyacetate 138524962 InChI=1S/C6H12O6/c1-3(8)4(2-7)12-6(11)5(9)10/h3-5,7-10H,2H2,1H3 MSYKBKDKSZFWHZ-UHFFFAOYSA-N MSYKBKDKSZFWHZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2994669792169955 CC(C(CO)OC(=O)C(O)O)O 0.5332365731910007 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.8783670842511 808.0;896.0;448.0;808.0;708.0 hydroxymethyl 2,4-dihydroxy-3-(hydroxymethyl)butanoate 57080138 InChI=1S/C6H12O6/c7-1-4(2-8)5(10)6(11)12-3-9/h4-5,7-10H,1-3H2 IUMIMBWCPFLQKP-UHFFFAOYSA-N IUMIMBWCPFLQKP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3357777912352982 C(C(CO)C(C(=O)OCO)O)O 0.5320676208818078 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.8541592361478 708.0;1156.0;1144.0;696.0;1168.0 2,5-dimethyl-1,4-dioxane-2,3,5,6-tetrol 68199372 InChI=1S/C6H12O6/c1-5(9)3(7)12-6(2,10)4(8)11-5/h3-4,7-10H,1-2H3 TUNORRMMGRVGKU-UHFFFAOYSA-N TUNORRMMGRVGKU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3422715189520509 CC1(C(OC(C(O1)O)(C)O)O)O 0.5226719526636245 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 68386247 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4-,5?,6+/m1/s1 NQBSMYPCYYTVKG-LLXKQDMWSA-N NQBSMYPCYYTVKG LLXKQDMWSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 68386364 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4-,5?,6+/m1/s1 NQBSMYPCYYTVKG-HPOBVXKWSA-N NQBSMYPCYYTVKG HPOBVXKWSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 68386469 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5?,6-/m0/s1 NQBSMYPCYYTVKG-INCMMSETSA-N NQBSMYPCYYTVKG INCMMSETSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5S,6S)-6-methoxyoxane-2,3,4,5-tetrol 68387607 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1 NQBSMYPCYYTVKG-DVKNGEFBSA-N NQBSMYPCYYTVKG DVKNGEFBSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5S,6S)-6-methoxyoxane-2,3,4,5-tetrol 68387634 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5?,6+/m1/s1 NQBSMYPCYYTVKG-JPRIQSOUSA-N NQBSMYPCYYTVKG JPRIQSOUSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 6-methoxyoxane-2,3,4,5-tetrol 73921399 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3 NQBSMYPCYYTVKG-UHFFFAOYSA-N NQBSMYPCYYTVKG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1C(C(C(C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2R)-6-methoxyoxane-2,3,4,5-tetrol 89213346 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2?,3?,4?,5-,6?/m1/s1 NQBSMYPCYYTVKG-ZZRYAAOLSA-N NQBSMYPCYYTVKG ZZRYAAOLSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1C(C(C([C@@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,6R)-6-methoxyoxane-2,3,4,5-tetrol 89292044 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4?,5?,6+/m0/s1 NQBSMYPCYYTVKG-FMLFCWGMSA-N NQBSMYPCYYTVKG FMLFCWGMSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@H]1C([C@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5S)-6-methoxyoxane-2,3,4,5-tetrol 118155526 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5?,6?/m1/s1 NQBSMYPCYYTVKG-SGFRWAOMSA-N NQBSMYPCYYTVKG SGFRWAOMSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5S)-6-methoxyoxane-2,3,4,5-tetrol 130760759 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5?,6?/m1/s1 NQBSMYPCYYTVKG-MNQXGKBZSA-N NQBSMYPCYYTVKG MNQXGKBZSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 130784324 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1 NQBSMYPCYYTVKG-QYESYBIKSA-N NQBSMYPCYYTVKG QYESYBIKSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-6-methoxyoxane-2,3,4,5-tetrol 131018805 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4-,5?,6?/m1/s1 NQBSMYPCYYTVKG-ZUTUPERLSA-N NQBSMYPCYYTVKG ZUTUPERLSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.04692311490557 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5R,6R)-6-methoxyoxane-2,3,4,5-tetrol 131040402 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 NQBSMYPCYYTVKG-SXUWKVJYSA-N NQBSMYPCYYTVKG SXUWKVJYSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 95.15186937249531 1056.0;1156.0;1156.0;696.0 cyclohexane-1,1,2,2,3,6-hexol 90964396 InChI=1S/C6H12O6/c7-3-1-2-4(8)6(11,12)5(3,9)10/h3-4,7-12H,1-2H2 OGBQRBGPPMJIKQ-UHFFFAOYSA-N OGBQRBGPPMJIKQ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.461309229574138 C1CC(C(C(C1O)(O)O)(O)O)O 0.5119844041992264 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 158.29458322699148 360.0;460.0;708.0;360.0;460.0 hydroxymethoxymethoxymethoxymethyl acetate 58099113 InChI=1S/C6H12O6/c1-6(8)12-5-11-4-10-3-9-2-7/h7H,2-5H2,1H3 DJLYLBWHRIRUSO-UHFFFAOYSA-N DJLYLBWHRIRUSO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8154182587112512 CC(=O)OCOCOCOCO 0.5110897249735665 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.90367681408893 360.0;720.0;460.0;360.0;720.0 2-(methoxymethoxymethoxymethoxy)acetic acid 87298248 InChI=1S/C6H12O6/c1-9-3-11-5-12-4-10-2-6(7)8/h2-5H2,1H3,(H,7,8) GWPOUMTVRVWHOO-UHFFFAOYSA-N GWPOUMTVRVWHOO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8980115251582699 COCOCOCOCC(=O)O 0.5105259232654293 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.51654080228317 708.0;694.0;708.0;348.0;708.0 4-hydroperoxy-2,3-dimethoxybutanoic acid 20695321 InChI=1S/C6H12O6/c1-10-4(3-12-9)5(11-2)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8) ZUCRWCIDQOZKRO-UHFFFAOYSA-N ZUCRWCIDQOZKRO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9681619263471185 COC(COO)C(C(=O)O)OC 0.5094892583404342 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.62779812046128 448.0;1156.0;1168.0;708.0;708.0 (2S,3R,4R)-5-[hydroxy(methoxy)methyl]oxolane-2,3,4-triol 68387624 InChI=1S/C6H12O6/c1-11-6(10)4-2(7)3(8)5(9)12-4/h2-10H,1H3/t2-,3-,4?,5+,6?/m1/s1 KPJUAZXTZHRPOH-MXPGDBPBSA-N KPJUAZXTZHRPOH MXPGDBPBSA 2 C6H12O6 180.063388 5 5 1.1806350865768023 COC(C1[C@@H]([C@H]([C@H](O1)O)O)O)O 0.505247202002604 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 143.38908058333078 708.0;460.0;360.0;448.0 3,3,3-trihydroxypropyl 3-hydroxypropanoate 134316589 InChI=1S/C6H12O6/c7-3-1-5(8)12-4-2-6(9,10)11/h7,9-11H,1-4H2 XGVITPQFHBUUGY-UHFFFAOYSA-N XGVITPQFHBUUGY UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9296749777576269 C(CO)C(=O)OCCC(O)(O)O 0.5032439097081258 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 147.3750222171278 348.0;708.0;896.0;348.0;908.0 (2S,3S,5S)-2,3,4,4,5-pentahydroxyhexanal 129696738 InChI=1S/C6H12O6/c1-3(8)6(11,12)5(10)4(9)2-7/h2-5,8-12H,1H3/t3-,4+,5-/m0/s1 PHONHPKAQBPKEJ-LMVFSUKVSA-N PHONHPKAQBPKEJ LMVFSUKVSA 2 C6H12O6 180.063388 5 5 0.8832387398282985 C[C@@H](C([C@H]([C@@H](C=O)O)O)(O)O)O 0.5019932427018339 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.051171153609 348.0;708.0;708.0;348.0;708.0 methyl 2,3,4-trihydroxy-4-methoxybutanoate 122643727 InChI=1S/C6H12O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-5,7-9H,1-2H3 LZXSJBWWYIMIGH-UHFFFAOYSA-N LZXSJBWWYIMIGH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8557026610256996 COC(C(C(C(=O)OC)O)O)O 0.5019212562641413 0.0 -1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 148.33659190433485 696.0;708.0;448.0;348.0;448.0 2,2,6,6,6-pentahydroxyhexanal 143760957 InChI=1S/C6H12O6/c7-4-5(8,9)2-1-3-6(10,11)12/h4,8-12H,1-3H2 TUAIFYRMILMCNY-UHFFFAOYSA-N TUAIFYRMILMCNY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8670089751224411 C(CC(C=O)(O)O)CC(O)(O)O 0.5006315048241549 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 148.1780727592143 708.0;708.0;448.0;348.0;448.0 1,1,6,6,6-pentahydroxyhexan-2-one 142535562 InChI=1S/C6H12O6/c7-4(5(8)9)2-1-3-6(10,11)12/h5,8-12H,1-3H2 DCSKTYSOFGCRKK-UHFFFAOYSA-N DCSKTYSOFGCRKK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8670089751224411 C(CC(=O)C(O)O)CC(O)(O)O 0.5002918622693961 0.0 -2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 (2S,4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 101244915 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5+/m1/s1 ALWGDPLQYRVWNW-MBMOQRBOSA-N ALWGDPLQYRVWNW MBMOQRBOSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C([C@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 (2R,4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 101244916 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5-/m1/s1 ALWGDPLQYRVWNW-SQOUGZDYSA-N ALWGDPLQYRVWNW SQOUGZDYSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C([C@@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 (2S,4R,5S)-6-methyloxane-2,3,3,4,5-pentol 129203155 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2?,3-,4-,5+/m1/s1 ALWGDPLQYRVWNW-TYNDYHEPSA-N ALWGDPLQYRVWNW TYNDYHEPSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 CC1[C@H]([C@H](C([C@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789076 696.0;1156.0;1168.0;1044.0;1156.0 (4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 130890681 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5?/m1/s1 ALWGDPLQYRVWNW-ZRMNMSDTSA-N ALWGDPLQYRVWNW ZRMNMSDTSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C(C(O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.21955568097388 720.0;1168.0;1156.0;708.0;1156.0 6-methyl-1,4-dioxepane-5,5,7,7-tetrol 89092406 InChI=1S/C6H12O6/c1-4-5(7,8)11-2-3-12-6(4,9)10/h4,7-10H,2-3H2,1H3 HAJAXFXQQMCTIV-UHFFFAOYSA-N HAJAXFXQQMCTIV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2321194241132434 CC1C(OCCOC1(O)O)(O)O 0.49808703863755954 0.0 -2.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 133.65539681353857 348.0;448.0;908.0;708.0;896.0 2,5,5,6,6-pentahydroxyhexanal 143610812 InChI=1S/C6H12O6/c7-3-4(8)1-2-6(11,12)5(9)10/h3-5,8-12H,1-2H2 LVOMJMQJQBIRBR-UHFFFAOYSA-N LVOMJMQJQBIRBR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9987441467476186 C(CC(C(O)O)(O)O)C(C=O)O 0.4969515655994772 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 137.82985356386348 708.0;448.0;694.0;494.0;720.0 ethyl 3,3-dihydroperoxybutanoate 117957089 InChI=1S/C6H12O6/c1-3-10-5(7)4-6(2,11-8)12-9/h8-9H,3-4H2,1-2H3 VFRKAQFWOBXSBN-UHFFFAOYSA-N VFRKAQFWOBXSBN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9369466299113648 CCOC(=O)CC(C)(OO)OO 0.49286593418633584 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 6-methyloxane-2,2,3,4,5-pentol 516811 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3 FTASEZNPRCSEAW-UHFFFAOYSA-N FTASEZNPRCSEAW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 CC1C(C(C(C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 (3R,4S,5S,6R)-6-methyloxane-2,2,3,4,5-pentol 53950108 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5-/m1/s1 FTASEZNPRCSEAW-SQOUGZDYSA-N FTASEZNPRCSEAW SQOUGZDYSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 C[C@@H]1[C@H]([C@@H]([C@H](C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 (4R,5S)-6-methyloxane-2,2,3,4,5-pentol 129203154 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2?,3-,4-,5?/m1/s1 FTASEZNPRCSEAW-UUUZDELHSA-N FTASEZNPRCSEAW UUUZDELHSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 CC1[C@H]([C@H](C(C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 (3S,5S)-6-methyloxane-2,2,3,4,5-pentol 129203156 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2?,3-,4?,5+/m1/s1 FTASEZNPRCSEAW-GCIZSJRBSA-N FTASEZNPRCSEAW GCIZSJRBSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 CC1[C@H](C([C@@H](C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 (3R,4R,5R,6S)-6-methyloxane-2,2,3,4,5-pentol 141167128 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5+/m0/s1 FTASEZNPRCSEAW-QMKXCQHVSA-N FTASEZNPRCSEAW QMKXCQHVSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 C[C@H]1[C@@H]([C@H]([C@H](C(O1)(O)O)O)O)O 0.48997169995932005 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 93.98132584214476 696.0;708.0;696.0;908.0 (3S)-3,4-dihydroxy-2-(hydroxymethoxy)pentanoic acid 89275595 InChI=1S/C6H12O6/c1-3(8)4(9)5(6(10)11)12-2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3?,4-,5?/m0/s1 KYFRNICELYVKTL-QHWRUIEBSA-N KYFRNICELYVKTL QHWRUIEBSA 2 C6H12O6 180.063388 4 5 1.359144008825445 CC([C@@H](C(C(=O)O)OCO)O)O 0.48793519379361194 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 96.4779165556757 708.0;1156.0;1056.0;1168.0 (2S,3S,5R)-4-methoxyoxane-2,3,5,6-tetrol 130764689 InChI=1S/C6H12O6/c1-11-4-2(7)5(9)12-6(10)3(4)8/h2-10H,1H3/t2-,3+,4?,5-,6?/m0/s1 NYLVISLWXPMTSR-LWTURVONSA-N NYLVISLWXPMTSR LWTURVONSA 2 C6H12O6 180.063388 4 5 1.3228528058910982 COC1[C@@H]([C@H](OC([C@@H]1O)O)O)O 0.4856324968000213 0.0 -2.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.17508935680544 696.0;1144.0;1168.0;708.0;708.0 2-(dihydroxymethyl)-5-methoxyoxolane-3,4-diol 89258995 InChI=1S/C6H12O6/c1-11-6-3(8)2(7)4(12-6)5(9)10/h2-10H,1H3 HNIYBIIEUFGCEF-UHFFFAOYSA-N HNIYBIIEUFGCEF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1240882199095728 COC1C(C(C(O1)C(O)O)O)O 0.48378411923072306 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 81.62374434022364 696.0;1156.0;1056.0;1156.0 cyclohexane-1,1,2,2,3,3-hexol 22138202 InChI=1S/C6H12O6/c7-4(8)2-1-3-5(9,10)6(4,11)12/h7-12H,1-3H2 FGFCSHCXBYAKOL-UHFFFAOYSA-N FGFCSHCXBYAKOL UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.448341278690904 C1CC(C(C(C1)(O)O)(O)O)(O)O 0.48026484106058015 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.25675521353307 448.0;1156.0;1156.0;720.0;708.0 2-(1,1-dihydroxyethyl)-4-methyl-1,3-dioxolane-4,5-diol 130127449 InChI=1S/C6H12O6/c1-5(8,9)4-11-3(7)6(2,10)12-4/h3-4,7-10H,1-2H3 VFYXVOMIJCLMID-UHFFFAOYSA-N VFYXVOMIJCLMID UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.061890487889986 CC1(C(OC(O1)C(C)(O)O)O)O 0.4794152902965655 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 133.56145372906062 348.0;448.0;908.0;708.0;908.0 5,6,6,6-tetrahydroxyhexanoic acid 91503408 InChI=1S/C6H12O6/c7-4(6(10,11)12)2-1-3-5(8)9/h4,7,10-12H,1-3H2,(H,8,9) BPUFDYNXSSWNQW-UHFFFAOYSA-N BPUFDYNXSSWNQW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9155534413357482 C(CC(C(O)(O)O)O)CC(=O)O 0.4792097909643135 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H- 105.51858160363804 708.0;696.0;694.0;708.0 (4S,5R)-5,6-dihydroperoxyhex-2-ene-3,4-diol 88114303 InChI=1S/C6H12O6/c1-2-4(7)6(8)5(12-10)3-11-9/h2,5-10H,3H2,1H3/t5-,6-/m1/s1 WCAZOPYTXXJZHT-PHDIDXHHSA-N WCAZOPYTXXJZHT PHDIDXHHSA 2 C6H12O6 180.063388 4 5 1.1991253509443875 CC=C([C@H]([C@@H](COO)OO)O)O 0.4789154577714101 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 118.08947363749957 808.0;896.0;448.0;708.0;908.0 (3-hydroxy-2,2-dimethoxypropyl) hydrogen carbonate 129865451 InChI=1S/C6H12O6/c1-10-6(3-7,11-2)4-12-5(8)9/h7H,3-4H2,1-2H3,(H,8,9) SSNJVIZGABHLNZ-UHFFFAOYSA-N SSNJVIZGABHLNZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0378354356346176 COC(CO)(COC(=O)O)OC 0.471842346600727 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.56318639473598 696.0;1168.0;1144.0;708.0;1156.0 (2S,3S,4R)-2-(hydroxymethyl)oxane-2,3,4,6-tetrol 141035530 InChI=1S/C6H12O6/c7-2-6(11)5(10)3(8)1-4(9)12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m1/s1 KKCGSQAZKNMCAV-NQAPHZHOSA-N KKCGSQAZKNMCAV NQAPHZHOSA 2 C6H12O6 180.063388 5 5 2.823305346640472 C1[C@H]([C@@H]([C@@](OC1O)(CO)O)O)O 0.8343197316996006 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.2567552135331 448.0;1156.0;1156.0;720.0;708.0 2-(1,2-dihydroxyethyl)-1,3-dioxane-4,5-diol 86160302 InChI=1S/C6H12O6/c7-1-3(8)6-11-2-4(9)5(10)12-6/h3-10H,1-2H2 XFBWQRPCTMBEOS-UHFFFAOYSA-N XFBWQRPCTMBEOS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6156655359259826 C1C(C(OC(O1)C(CO)O)O)O 0.8070237589239352 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.98136559129512 708.0;1156.0;1168.0;720.0;1168.0 2,6-bis(hydroxymethyl)-1,4-dioxane-2,6-diol 101481974 InChI=1S/C6H12O6/c7-1-5(9)3-11-4-6(10,2-8)12-5/h7-10H,1-4H2 PMZWHHCZJGCCTP-UHFFFAOYSA-N PMZWHHCZJGCCTP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6466081121819243 C1C(OC(CO1)(CO)O)(CO)O 0.7958170812712041 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 251615 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2 HQAMJDIBKAKYMU-UHFFFAOYSA-N HQAMJDIBKAKYMU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C(C1C(OC(C(O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2S,3R,5R,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 56846534 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5+,6- HQAMJDIBKAKYMU-GUCUJZIJSA-N HQAMJDIBKAKYMU GUCUJZIJSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 68378767 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3?,4?,5-,6?/m1/s1 HQAMJDIBKAKYMU-SZIDTYJOSA-N HQAMJDIBKAKYMU SZIDTYJOSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C(C1[C@@H](OC(C(O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 71773698 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6+ HQAMJDIBKAKYMU-FBXFSONDSA-N HQAMJDIBKAKYMU FBXFSONDSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5R,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92236028 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 HQAMJDIBKAKYMU-KVTDHHQDSA-N HQAMJDIBKAKYMU KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5R,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92236029 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1 HQAMJDIBKAKYMU-JGWLITMVSA-N HQAMJDIBKAKYMU JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@H]([C@@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2R,3R,5S,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92236030 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m1/s1 HQAMJDIBKAKYMU-KAZBKCHUSA-N HQAMJDIBKAKYMU KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2S,3R,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92533085 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1 HQAMJDIBKAKYMU-FSIIMWSLSA-N HQAMJDIBKAKYMU FSIIMWSLSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2S,3R,5S,6R)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 92533086 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 HQAMJDIBKAKYMU-ZXXMMSQZSA-N HQAMJDIBKAKYMU ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@@H]1[C@H](O[C@@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2R,3S,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 124541397 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m0/s1 HQAMJDIBKAKYMU-OMMKOOBNSA-N HQAMJDIBKAKYMU OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@H]1[C@@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85837227520382 708.0;1156.0;1168.0;696.0;1156.0 (2S,3S,5S,6S)-3,6-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 124833135 InChI=1S/C6H12O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1 HQAMJDIBKAKYMU-BXKVDMCESA-N HQAMJDIBKAKYMU BXKVDMCESA 2 C6H12O6 180.063388 5 5 2.6324460296237784 C([C@H]1[C@H](O[C@H]([C@H](O1)O)CO)O)O 0.7947101231311421 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 11217586 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 JKIAQWMSGAOABR-KAZBKCHUSA-N JKIAQWMSGAOABR KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 12444987 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2 JKIAQWMSGAOABR-UHFFFAOYSA-N JKIAQWMSGAOABR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1C(C(C(O1)(C(CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 12444988 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 JKIAQWMSGAOABR-SLPGGIOYSA-N JKIAQWMSGAOABR SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 12444989 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 JKIAQWMSGAOABR-JDJSBBGDSA-N JKIAQWMSGAOABR JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H](C(O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 102304420 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 JKIAQWMSGAOABR-MOJAZDJTSA-N JKIAQWMSGAOABR MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 102304421 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m0/s1 JKIAQWMSGAOABR-KCDKBNATSA-N JKIAQWMSGAOABR KCDKBNATSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 118274854 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 JKIAQWMSGAOABR-IANNHFEVSA-N JKIAQWMSGAOABR IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H](C(O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130756907 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 JKIAQWMSGAOABR-JGWLITMVSA-N JKIAQWMSGAOABR JGWLITMVSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4S)-2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol 130875054 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4?,5+,6+/m0/s1 JKIAQWMSGAOABR-UQIFEBIISA-N JKIAQWMSGAOABR UQIFEBIISA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@](O1)(C(CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130918694 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 JKIAQWMSGAOABR-KVTDHHQDSA-N JKIAQWMSGAOABR KVTDHHQDSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130929878 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 JKIAQWMSGAOABR-OMMKOOBNSA-N JKIAQWMSGAOABR OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131039031 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 JKIAQWMSGAOABR-DPYQTVNSSA-N JKIAQWMSGAOABR DPYQTVNSSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@@H]([C@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2S,3R,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131080699 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1 JKIAQWMSGAOABR-AZGQCCRYSA-N JKIAQWMSGAOABR AZGQCCRYSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@H]([C@@](O1)([C@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131132539 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 JKIAQWMSGAOABR-ARQDHWQXSA-N JKIAQWMSGAOABR ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.55479345857978 448.0;1168.0;1156.0;708.0;708.0 (2R,3S,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131177594 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)3(8)2-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 JKIAQWMSGAOABR-BGPJRJDNSA-N JKIAQWMSGAOABR BGPJRJDNSA 2 C6H12O6 180.063388 5 5 2.5441914263602734 C1[C@@H]([C@@H]([C@](O1)([C@@H](CO)O)O)O)O 0.7925922486154977 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.01492351875582 696.0;1144.0;696.0;1144.0 (2R,5R,6R)-6-(hydroxymethyl)oxane-2,4,4,5-tetrol 130904143 InChI=1S/C6H12O6/c7-2-3-5(9)6(10,11)1-4(8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 WQISHJSQFJBRRK-UOWFLXDJSA-N WQISHJSQFJBRRK UOWFLXDJSA 2 C6H12O6 180.063388 4 5 2.627520599963074 C1[C@@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811514596809921 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.01492351875582 696.0;1144.0;696.0;1144.0 (2S,5R,6R)-6-(hydroxymethyl)oxane-2,4,4,5-tetrol 130978115 InChI=1S/C6H12O6/c7-2-3-5(9)6(10,11)1-4(8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 WQISHJSQFJBRRK-MROZADKFSA-N WQISHJSQFJBRRK MROZADKFSA 2 C6H12O6 180.063388 4 5 2.627520599963074 C1[C@H](O[C@@H]([C@H](C1(O)O)O)CO)O 0.7811514596809921 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.08262512744062 696.0;1156.0;1168.0;696.0;1144.0 (2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 130770217 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5-/m0/s1 FRRPKUJRWLWQHV-LMVFSUKVSA-N FRRPKUJRWLWQHV LMVFSUKVSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](O[C@@H](C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.08262512744062 696.0;1156.0;1168.0;696.0;1144.0 (5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 130803107 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5?/m0/s1 FRRPKUJRWLWQHV-PYHARJCCSA-N FRRPKUJRWLWQHV PYHARJCCSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](OC(C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.08262512744062 696.0;1156.0;1168.0;696.0;1144.0 (2R,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,5-tetrol 131133436 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 FRRPKUJRWLWQHV-VPENINKCSA-N FRRPKUJRWLWQHV VPENINKCSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](O[C@H](C1(O)O)O)CO)O 0.7682347304464582 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428926 696.0;1144.0;1156.0;708.0;1144.0 (2R,4R,5S)-2-(hydroxymethyl)oxane-3,3,4,5-tetrol 57175863 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 CDVHRIYEYOVOPL-VPENINKCSA-N CDVHRIYEYOVOPL VPENINKCSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](C([C@H](O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428926 696.0;1144.0;1156.0;708.0;1144.0 (2S,4R,5S)-2-(hydroxymethyl)oxane-3,3,4,5-tetrol 69031034 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 CDVHRIYEYOVOPL-VAYJURFESA-N CDVHRIYEYOVOPL VAYJURFESA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1[C@@H]([C@H](C([C@@H](O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.80608371428926 696.0;1144.0;1156.0;708.0;1144.0 2-(hydroxymethyl)oxane-3,3,4,5-tetrol 76487814 InChI=1S/C6H12O6/c7-1-4-6(10,11)5(9)3(8)2-12-4/h3-5,7-11H,1-2H2 CDVHRIYEYOVOPL-UHFFFAOYSA-N CDVHRIYEYOVOPL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.504600227061441 C1C(C(C(C(O1)CO)(O)O)O)O 0.7676422138013055 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (1R,2R)-1-[(2S)-2,3-dihydroxy-3-methyloxiran-2-yl]propane-1,2,3-triol 140138412 InChI=1S/C6H12O6/c1-5(10)6(11,12-5)4(9)3(8)2-7/h3-4,7-11H,2H2,1H3/t3-,4-,5?,6+/m1/s1 GZNUTISAVGDUQX-CERMHHMHSA-N GZNUTISAVGDUQX CERMHHMHSA 2 C6H12O6 180.063388 5 5 2.126608395759215 CC1([C@@](O1)([C@@H]([C@@H](CO)O)O)O)O 0.763441676451454 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (2S)-1-[(2S)-2,3-dihydroxy-3-methyloxiran-2-yl]propane-1,2,3-triol 140138418 InChI=1S/C6H12O6/c1-5(10)6(11,12-5)4(9)3(8)2-7/h3-4,7-11H,2H2,1H3/t3-,4?,5?,6-/m0/s1 GZNUTISAVGDUQX-FYCPLRARSA-N GZNUTISAVGDUQX FYCPLRARSA 2 C6H12O6 180.063388 5 5 2.126608395759215 CC1([C@@](O1)(C([C@H](CO)O)O)O)O 0.763441676451454 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903901 708.0;1156.0;1168.0;696.0;1168.0 (2R,5S)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 2723627 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+ KEQUNHIAUQQPAC-OLQVQODUSA-N KEQUNHIAUQQPAC OLQVQODUSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1[C@@](OC[C@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903901 708.0;1156.0;1168.0;696.0;1168.0 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 4180364 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 KEQUNHIAUQQPAC-UHFFFAOYSA-N KEQUNHIAUQQPAC UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1C(OCC(O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903901 708.0;1156.0;1168.0;696.0;1168.0 (2R,5R)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 13560352 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6-/m1/s1 KEQUNHIAUQQPAC-PHDIDXHHSA-N KEQUNHIAUQQPAC PHDIDXHHSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1[C@](OC[C@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.79363404903901 708.0;1156.0;1168.0;696.0;1168.0 (2S,5S)-2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol 40503129 InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6-/m0/s1 KEQUNHIAUQQPAC-WDSKDSINSA-N KEQUNHIAUQQPAC WDSKDSINSA 2 C6H12O6 180.063388 5 5 2.482517263554454 C1[C@@](OC[C@@](O1)(CO)O)(CO)O 0.7629594174033714 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.2567552135331 448.0;1156.0;1156.0;720.0;708.0 1-[4-hydroxy-5-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol 130128148 InChI=1S/C6H12O6/c7-1-3(9)6-11-4(2-8)5(10)12-6/h3-10H,1-2H2 XIMHZVSOAYIVRF-UHFFFAOYSA-N XIMHZVSOAYIVRF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.378245741573226 C(C1C(OC(O1)C(CO)O)O)O 0.7569645593325606 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.2567552135331 448.0;1156.0;1156.0;720.0;708.0 (1R)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol 130764811 InChI=1S/C6H12O6/c7-1-3(9)6-11-4(2-8)5(10)12-6/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 XIMHZVSOAYIVRF-ZXXMMSQZSA-N XIMHZVSOAYIVRF ZXXMMSQZSA 2 C6H12O6 180.063388 5 5 2.378245741573226 C([C@@H]1[C@H](O[C@H](O1)[C@@H](CO)O)O)O 0.7569645593325606 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.7624505635444 448.0;1144.0;1156.0;708.0;708.0 (2R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,3,4-triol 57304926 InChI=1S/C6H12O6/c7-1-3(8)5-6(10,11)4(9)2-12-5/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 XJYQKEUYUYFUFR-MROZADKFSA-N XJYQKEUYUYFUFR MROZADKFSA 2 C6H12O6 180.063388 5 5 2.3707474741726506 C1[C@@H](C([C@H](O1)[C@@H](CO)O)(O)O)O 0.756467074834229 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.7624505635444 448.0;1144.0;1156.0;708.0;708.0 (2R,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,3,4-triol 70092752 InChI=1S/C6H12O6/c7-1-3(8)5-6(10,11)4(9)2-12-5/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 XJYQKEUYUYFUFR-VAYJURFESA-N XJYQKEUYUYFUFR VAYJURFESA 2 C6H12O6 180.063388 5 5 2.3707474741726506 C1[C@@H](C([C@H](O1)[C@H](CO)O)(O)O)O 0.756467074834229 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (4S,5S,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 24886703 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 XFOMARSOADLZQX-WDCZJNDASA-N XFOMARSOADLZQX WDCZJNDASA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (4S,5R,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 56604911 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 XFOMARSOADLZQX-WISUUJSJSA-N XFOMARSOADLZQX WISUUJSJSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@H]([C@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (5R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 59104448 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5?/m0/s1 XFOMARSOADLZQX-QHWRUIEBSA-N XFOMARSOADLZQX QHWRUIEBSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C(C([C@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (4S,5R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 59906316 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m0/s1 XFOMARSOADLZQX-ZZJOKYKRSA-N XFOMARSOADLZQX ZZJOKYKRSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@H]([C@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 59927511 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1 XFOMARSOADLZQX-YZNZAMEGSA-N XFOMARSOADLZQX YZNZAMEGSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@@H]([C@@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 6-(hydroxymethyl)oxane-3,3,4,5-tetrol 74345100 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2 XFOMARSOADLZQX-UHFFFAOYSA-N XFOMARSOADLZQX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C(C(C(C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 90983566 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3?,4-,5?/m1/s1 XFOMARSOADLZQX-ACHVEOLNSA-N XFOMARSOADLZQX ACHVEOLNSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C(C([C@@H](C(O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.60372966252136 696.0;1144.0;708.0;1144.0 (4R,5S,6R)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol 102184082 InChI=1S/C6H12O6/c7-1-3-4(8)5(9)6(10,11)2-12-3/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 XFOMARSOADLZQX-UOWFLXDJSA-N XFOMARSOADLZQX UOWFLXDJSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1C([C@@H]([C@@H]([C@H](O1)CO)O)O)(O)O 0.7543530721392162 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.4452105174008 708.0;1144.0;708.0;1144.0 (2R,3R,5S)-2-(hydroxymethyl)oxane-3,4,4,5-tetrol 57311216 InChI=1S/C6H12O6/c7-1-3-5(9)6(10,11)4(8)2-12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 FRRNGLWJKHJZAL-MROZADKFSA-N FRRNGLWJKHJZAL MROZADKFSA 2 C6H12O6 180.063388 4 5 2.504600227061441 C1[C@@H](C([C@@H]([C@H](O1)CO)O)(O)O)O 0.7540134295844576 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 106.01492351875582 696.0;1144.0;696.0;1144.0 (2S,3R,4R,5S)-2-(dihydroxymethyl)oxane-3,4,5-triol 57133406 InChI=1S/C6H12O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-/m0/s1 YNLUOXLGFYRYJB-RSJOWCBRSA-N YNLUOXLGFYRYJB RSJOWCBRSA 2 C6H12O6 180.063388 4 5 2.476303153182852 C1[C@@H]([C@H]([C@H]([C@H](O1)C(O)O)O)O)O 0.7492677476648744 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.98136559129512 708.0;1156.0;1168.0;720.0;1168.0 2,2,4-tris(hydroxymethyl)-1,3-dioxolan-4-ol 57810845 InChI=1S/C6H12O6/c7-1-5(10)4-11-6(2-8,3-9)12-5/h7-10H,1-4H2 UYHAIJBBDSCNPI-UHFFFAOYSA-N UYHAIJBBDSCNPI UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.4039527509039904 C1C(OC(O1)(CO)CO)(CO)O 0.744653979242394 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.01689142032437 696.0;1156.0;1168.0;696.0;1156.0 3-(hydroxymethyl)-1,4-dioxepane-2,5,6-triol 86160305 InChI=1S/C6H12O6/c7-1-4-6(10)11-2-3(8)5(9)12-4/h3-10H,1-2H2 XSSLZSQYVYGFCY-UHFFFAOYSA-N XSSLZSQYVYGFCY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.3845505069336177 C1C(C(OC(C(O1)O)CO)O)O 0.7427817924868463 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0704686083036 696.0;1156.0;1168.0;708.0;708.0 (3R,4S,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 57323653 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4-,5-,6?/m1/s1 JQKXRHCPVCUQGQ-JDJSBBGDSA-N JQKXRHCPVCUQGQ JDJSBBGDSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@@H]1[C@H]([C@H](C(O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0704686083036 696.0;1156.0;1168.0;708.0;708.0 (2S,3R,4S,5S)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 67771458 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 JQKXRHCPVCUQGQ-SLPGGIOYSA-N JQKXRHCPVCUQGQ SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@H]1[C@H]([C@H]([C@@H](O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0704686083036 696.0;1156.0;1168.0;708.0;708.0 (2R,3S,4R,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 67771459 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5+,6+/m1/s1 JQKXRHCPVCUQGQ-VANKVMQKSA-N JQKXRHCPVCUQGQ VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@@H]1[C@@H]([C@@H]([C@H](O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0704686083036 696.0;1156.0;1168.0;708.0;708.0 (3R,4R,5R)-2-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-3,4-diol 134692636 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(12-3)11-2-8/h3-10H,1-2H2/t3-,4+,5-,6?/m1/s1 JQKXRHCPVCUQGQ-IANNHFEVSA-N JQKXRHCPVCUQGQ IANNHFEVSA 2 C6H12O6 180.063388 5 5 2.342317804789793 C([C@@H]1[C@@H]([C@H](C(O1)OCO)O)O)O 0.740419746738352 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.05685350552153 348.0;708.0;908.0;348.0;720.0 1-(2-hydroxyethoxy)-2-(3-hydroxyoxiran-2-yl)ethane-1,2-diol 134447428 InChI=1S/C6H12O6/c7-1-2-11-5(9)3(8)4-6(10)12-4/h3-10H,1-2H2 ZDABVIXZRDQOOU-UHFFFAOYSA-N ZDABVIXZRDQOOU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.996092497717817 C(COC(C(C1C(O1)O)O)O)O 0.7402383619620598 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (1R,2R)-1-[(2S,3S,4R)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 101605266 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 HSKFDMUXTCPHCB-RWOPYEJCSA-N HSKFDMUXTCPHCB RWOPYEJCSA 2 C6H12O6 180.063388 4 5 2.0724556126771136 C([C@H]([C@H]([C@H]1[C@@H]([C@@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 1-[(4S)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 118500775 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2?,3?,4?,5?,6-/m0/s1 HSKFDMUXTCPHCB-IHVYINHVSA-N HSKFDMUXTCPHCB IHVYINHVSA 2 C6H12O6 180.063388 4 5 2.0724556126771136 C(C(C(C1C([C@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (1S,2S)-1-[(2R,3S,4S)-3,4-dihydroxyoxetan-2-yl]propane-1,2,3-triol 129643913 InChI=1S/C6H12O6/c7-1-2(8)3(9)5-4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 HSKFDMUXTCPHCB-XKTQNOIPSA-N HSKFDMUXTCPHCB XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.0724556126771136 C([C@@H]([C@@H]([C@@H]1[C@@H]([C@H](O1)O)O)O)O)O 0.7351558460123071 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.01264739340397 448.0;460.0;908.0;360.0;708.0 3-hydroxy-2-(1,2,3-trihydroxypropoxy)propanal 86160303 InChI=1S/C6H12O6/c7-1-4(2-8)12-6(11)5(10)3-9/h1,4-6,8-11H,2-3H2 JBUHXSFWKJVOOK-UHFFFAOYSA-N JBUHXSFWKJVOOK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C(C(C=O)OC(C(CO)O)O)O 0.7299695474018968 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970805 696.0;1144.0;1168.0;708.0;1144.0 (2R,4S,5R)-2-(dihydroxymethyl)oxane-2,4,5-triol 130760737 InChI=1S/C6H12O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-5,7-11H,1-2H2/t3-,4+,6+/m0/s1 HNFPLPRYQGGLBO-MRKVFDINSA-N HNFPLPRYQGGLBO MRKVFDINSA 2 C6H12O6 180.063388 5 5 2.318809623278183 C1[C@@H]([C@@H](CO[C@]1(C(O)O)O)O)O 0.7284045170903716 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.77605201970805 696.0;1144.0;1168.0;708.0;1144.0 2-(dihydroxymethyl)oxane-2,4,5-triol 133633634 InChI=1S/C6H12O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-5,7-11H,1-2H2 HNFPLPRYQGGLBO-UHFFFAOYSA-N HNFPLPRYQGGLBO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.318809623278183 C1C(C(COC1(C(O)O)O)O)O 0.7284045170903716 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648856 696.0;1144.0;708.0;696.0 (2S,3S,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 100977185 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 IRLQCNDEPRBYOU-MBMOQRBOSA-N IRLQCNDEPRBYOU MBMOQRBOSA 2 C6H12O6 180.063388 4 5 2.3423746624804997 C([C@@H]1[C@H]([C@@H]([C@H](O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648856 696.0;1144.0;708.0;696.0 2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 130144225 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2 IRLQCNDEPRBYOU-UHFFFAOYSA-N IRLQCNDEPRBYOU UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.3423746624804997 C(C1C(C(C(O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 109.13857033648856 696.0;1144.0;708.0;696.0 (2R,3R,4S,5S)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol 137348617 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3+,4+,5+/m0/s1 IRLQCNDEPRBYOU-NRXMZTRTSA-N IRLQCNDEPRBYOU NRXMZTRTSA 2 C6H12O6 180.063388 4 5 2.3423746624804997 C([C@H]1[C@H]([C@H]([C@@H](O1)C(O)O)O)O)O 0.7277220709265473 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.88840396978503 708.0;1156.0;1156.0;696.0;1156.0 3-(hydroxymethyl)-6-methoxy-1,4-dioxane-2,5-diol 89220690 InChI=1S/C6H12O6/c1-10-6-5(9)11-3(2-7)4(8)12-6/h3-9H,2H2,1H3 LAKDQAXWFJQYNL-UHFFFAOYSA-N LAKDQAXWFJQYNL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.303008672600814 COC1C(OC(C(O1)O)CO)O 0.7253136623769483 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 (3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 55253000 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5?/m1/s1 AMNOZQHMJTXXFD-OVEKKEMJSA-N AMNOZQHMJTXXFD OVEKKEMJSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@H](C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 67217240 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2 AMNOZQHMJTXXFD-UHFFFAOYSA-N AMNOZQHMJTXXFD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1(C(C(C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 (2S,3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 67709161 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 AMNOZQHMJTXXFD-WISUUJSJSA-N AMNOZQHMJTXXFD WISUUJSJSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@H]([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 (2S,3R,4R)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 69484877 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 AMNOZQHMJTXXFD-WDCZJNDASA-N AMNOZQHMJTXXFD WDCZJNDASA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@@H]([C@H]([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 (3S,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 90784252 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4-,5?/m0/s1 AMNOZQHMJTXXFD-QRHDOFTISA-N AMNOZQHMJTXXFD QRHDOFTISA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@@H](C(O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 (2S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 91246098 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3?,4?,5-/m0/s1 AMNOZQHMJTXXFD-YCXLAJEKSA-N AMNOZQHMJTXXFD YCXLAJEKSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1(C(C([C@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.43337520690322 696.0;1156.0;708.0;1156.0 (2R,3R,4S)-5,5-bis(hydroxymethyl)oxolane-2,3,4-triol 100936399 InChI=1S/C6H12O6/c7-1-6(2-8)4(10)3(9)5(11)12-6/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 AMNOZQHMJTXXFD-MROZADKFSA-N AMNOZQHMJTXXFD MROZADKFSA 2 C6H12O6 180.063388 4 5 2.3533381315148727 C(C1([C@H]([C@H]([C@@H](O1)O)O)O)CO)O 0.722094945225596 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950907 448.0;1156.0;696.0;708.0 (2S,3R,4S)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130756759 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 CNBSPHDCNRNBGD-VANKVMQKSA-N CNBSPHDCNRNBGD VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950907 448.0;1156.0;696.0;708.0 (2S,3S,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130808993 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 CNBSPHDCNRNBGD-ARQDHWQXSA-N CNBSPHDCNRNBGD ARQDHWQXSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950907 448.0;1156.0;696.0;708.0 (2S,3R,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130928540 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 CNBSPHDCNRNBGD-DPYQTVNSSA-N CNBSPHDCNRNBGD DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@H]([C@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950907 448.0;1156.0;696.0;708.0 (2R,3S,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 130948055 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1 CNBSPHDCNRNBGD-KVTDHHQDSA-N CNBSPHDCNRNBGD KVTDHHQDSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950907 448.0;1156.0;696.0;708.0 (2R,3R,4R)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131104914 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 CNBSPHDCNRNBGD-JGWLITMVSA-N CNBSPHDCNRNBGD JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 113.86666961950907 448.0;1156.0;696.0;708.0 (2R,3R,4S)-4-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 131133848 InChI=1S/C6H12O6/c7-1-3(8)6(11)2-12-5(10)4(6)9/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 CNBSPHDCNRNBGD-MOJAZDJTSA-N CNBSPHDCNRNBGD MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C1[C@@]([C@H]([C@@H](O1)O)O)([C@@H](CO)O)O 0.720528256457161 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0477528000528 708.0;1156.0;1168.0;708.0;696.0 (2R,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 130818554 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2/t3-,4+,6+/m0/s1 WPFHGTIDLDLQGV-MRKVFDINSA-N WPFHGTIDLDLQGV MRKVFDINSA 2 C6H12O6 180.063388 5 5 2.2273286334594267 C1[C@@H]([C@H](O[C@]1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0477528000528 708.0;1156.0;1168.0;708.0;696.0 (2S,4S,5R)-2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 130990468 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2/t3-,4+,6-/m0/s1 WPFHGTIDLDLQGV-RPDRRWSUSA-N WPFHGTIDLDLQGV RPDRRWSUSA 2 C6H12O6 180.063388 5 5 2.2273286334594267 C1[C@@H]([C@H](O[C@@]1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.0477528000528 708.0;1156.0;1168.0;708.0;696.0 2-(dihydroxymethyl)-5-(hydroxymethyl)oxolane-2,4-diol 133664023 InChI=1S/C6H12O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-5,7-11H,1-2H2 WPFHGTIDLDLQGV-UHFFFAOYSA-N WPFHGTIDLDLQGV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.2273286334594267 C1C(C(OC1(C(O)O)O)CO)O 0.7161259792038037 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220838 696.0;1168.0;1156.0;708.0;1156.0 2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 22137250 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3 MYBWGKCGDZUZSL-UHFFFAOYSA-N MYBWGKCGDZUZSL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.2593720758366813 COC1C(C(C(O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220838 696.0;1168.0;1156.0;708.0;1156.0 (2R,3R,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 69484875 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m1/s1 MYBWGKCGDZUZSL-ARQDHWQXSA-N MYBWGKCGDZUZSL ARQDHWQXSA 2 C6H12O6 180.063388 5 5 2.2593720758366813 CO[C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220838 696.0;1168.0;1156.0;708.0;1156.0 (2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-2,3,4-triol 70671090 InChI=1S/C6H12O6/c1-11-5-3(8)4(9)6(10,2-7)12-5/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 MYBWGKCGDZUZSL-OMMKOOBNSA-N MYBWGKCGDZUZSL OMMKOOBNSA 2 C6H12O6 180.063388 5 5 2.2593720758366813 CO[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O 0.7153508811132412 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 2,4-bis(hydroxymethyl)oxolane-2,3,4-triol 68080741 InChI=1S/C6H12O6/c7-1-5(10)3-12-6(11,2-8)4(5)9/h4,7-11H,1-3H2 HLOOYIXJNRRKFM-UHFFFAOYSA-N HLOOYIXJNRRKFM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.240426630012712 C1C(C(C(O1)(CO)O)O)(CO)O 0.7124580826491916 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,4R)-2,4-bis(hydroxymethyl)oxolane-2,3,4-triol 131040429 InChI=1S/C6H12O6/c7-1-5(10)3-12-6(11,2-8)4(5)9/h4,7-11H,1-3H2/t4?,5-,6+/m1/s1 HLOOYIXJNRRKFM-UVCATTPVSA-N HLOOYIXJNRRKFM UVCATTPVSA 2 C6H12O6 180.063388 5 5 2.240426630012712 C1[C@@](C([C@@](O1)(CO)O)O)(CO)O 0.7124580826491916 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.16153293499961 696.0;1156.0;1144.0;1044.0;1156.0 (3R,4S,6R)-6-(hydroxymethyl)oxane-2,2,3,4-tetrol 141020885 InChI=1S/C6H12O6/c7-2-3-1-4(8)5(9)6(10,11)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 FFQBWDGAQMLBIB-MROZADKFSA-N FFQBWDGAQMLBIB MROZADKFSA 2 C6H12O6 180.063388 5 5 2.3265141594921905 C1[C@@H](OC([C@@H]([C@H]1O)O)(O)O)CO 0.7115715559015288 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535628 696.0;1144.0;708.0;448.0 2-(3,4-dihydroxyoxolan-2-yl)ethane-1,1,2-triol 23563579 InChI=1S/C6H12O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-11H,1H2 OUZSITHDIODANX-UHFFFAOYSA-N OUZSITHDIODANX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.2126894715966703 C1C(C(C(O1)C(C(O)O)O)O)O 0.7087436273938204 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 113.04283410535628 696.0;1144.0;708.0;448.0 (2S)-2-[(3S)-3,4-dihydroxyoxolan-2-yl]ethane-1,1,2-triol 59039286 InChI=1S/C6H12O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-11H,1H2/t2?,3-,4-,5?/m0/s1 OUZSITHDIODANX-FXBMYVMLSA-N OUZSITHDIODANX FXBMYVMLSA 2 C6H12O6 180.063388 4 5 2.2126894715966703 C1C([C@@H](C(O1)[C@@H](C(O)O)O)O)O 0.7087436273938204 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.19677314958827 696.0;1156.0;1156.0;1044.0;1144.0 6-(hydroxymethyl)oxane-3,3,4,4-tetrol 20752070 InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2 KEEGPFLPIXXXHG-UHFFFAOYSA-N KEEGPFLPIXXXHG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.302749192388825 C1C(OCC(C1(O)O)(O)O)CO 0.7066362946245969 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.19677314958827 696.0;1156.0;1156.0;1044.0;1144.0 (6S)-6-(hydroxymethyl)oxane-3,3,4,4-tetrol 56832479 InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2/t4-/m0/s1 KEEGPFLPIXXXHG-BYPYZUCNSA-N KEEGPFLPIXXXHG BYPYZUCNSA 2 C6H12O6 180.063388 5 5 2.302749192388825 C1[C@H](OCC(C1(O)O)(O)O)CO 0.7066362946245969 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 13104713 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2 DIXPFGZMLXBPCC-UHFFFAOYSA-N DIXPFGZMLXBPCC UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C(C1C(C(C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 55252999 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5?,6-/m1/s1 DIXPFGZMLXBPCC-WGDKFINWSA-N DIXPFGZMLXBPCC WGDKFINWSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 57254767 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1 DIXPFGZMLXBPCC-UNTFVMJOSA-N DIXPFGZMLXBPCC UNTFVMJOSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 67673707 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 DIXPFGZMLXBPCC-ZXXMMSQZSA-N DIXPFGZMLXBPCC ZXXMMSQZSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@]([C@@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 129734298 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 DIXPFGZMLXBPCC-VANKVMQKSA-N DIXPFGZMLXBPCC VANKVMQKSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 129846748 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5?,6+/m0/s1 DIXPFGZMLXBPCC-HPASCFBVSA-N DIXPFGZMLXBPCC HPASCFBVSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@H]1[C@@]([C@H](C(O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130756915 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 DIXPFGZMLXBPCC-DPYQTVNSSA-N DIXPFGZMLXBPCC DPYQTVNSSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 130916948 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 DIXPFGZMLXBPCC-MOJAZDJTSA-N DIXPFGZMLXBPCC MOJAZDJTSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131004386 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m0/s1 DIXPFGZMLXBPCC-OMMKOOBNSA-N DIXPFGZMLXBPCC OMMKOOBNSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@H]1[C@@]([C@H]([C@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R)-4,5-bis(hydroxymethyl)oxolane-2,3,4-triol 131155266 InChI=1S/C6H12O6/c7-1-3-6(11,2-8)4(9)5(10)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 DIXPFGZMLXBPCC-JGWLITMVSA-N DIXPFGZMLXBPCC JGWLITMVSA 2 C6H12O6 180.063388 4 5 2.2602096753257723 C([C@@H]1[C@@]([C@H]([C@@H](O1)O)O)(CO)O)O 0.7033401324269378 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.48166246453806 696.0;1156.0;1168.0;696.0;708.0 (2R,3R,4R,5S)-3-(hydroxymethoxy)-5-(hydroxymethyl)oxolane-2,4-diol 67771456 InChI=1S/C6H12O6/c7-1-3-4(9)5(11-2-8)6(10)12-3/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 XIOZNZXLJWGKHY-SLPGGIOYSA-N XIOZNZXLJWGKHY SLPGGIOYSA 2 C6H12O6 180.063388 5 5 2.1510833660760036 C([C@H]1[C@H]([C@H]([C@@H](O1)O)OCO)O)O 0.7009796032422271 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 2,4,5,6-tetrahydroxyhexanoic acid 10350 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) YGMNHEPVTNXLLS-UHFFFAOYSA-N YGMNHEPVTNXLLS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C(C(C(CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 152990 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 YGMNHEPVTNXLLS-VAYJURFESA-N YGMNHEPVTNXLLS VAYJURFESA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid 5289313 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1 YGMNHEPVTNXLLS-MROZADKFSA-N YGMNHEPVTNXLLS MROZADKFSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2R,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 14122626 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m0/s1 YGMNHEPVTNXLLS-VPENINKCSA-N YGMNHEPVTNXLLS VPENINKCSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid 15560246 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m1/s1 YGMNHEPVTNXLLS-UOWFLXDJSA-N YGMNHEPVTNXLLS UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2S,4R,5S)-2,4,5,6-tetrahydroxyhexanoic acid 21596766 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1 YGMNHEPVTNXLLS-WISUUJSJSA-N YGMNHEPVTNXLLS WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid 21596768 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m0/s1 YGMNHEPVTNXLLS-YUPRTTJUSA-N YGMNHEPVTNXLLS YUPRTTJUSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@H](CO)O)O)[C@@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2R,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid 21596770 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m0/s1 YGMNHEPVTNXLLS-LMVFSUKVSA-N YGMNHEPVTNXLLS LMVFSUKVSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid 58966097 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5+/m0/s1 YGMNHEPVTNXLLS-LJJLCWGRSA-N YGMNHEPVTNXLLS LJJLCWGRSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H]([C@@H](CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (2R,4R,5S)-2,4,5,6-tetrahydroxyhexanoic acid 88049798 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m1/s1 YGMNHEPVTNXLLS-WDCZJNDASA-N YGMNHEPVTNXLLS WDCZJNDASA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H]([C@H](CO)O)O)[C@H](C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (4S)-2,4,5,6-tetrahydroxyhexanoic acid 89007240 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5?/m0/s1 YGMNHEPVTNXLLS-KLFYCJEISA-N YGMNHEPVTNXLLS KLFYCJEISA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@@H](C(CO)O)O)C(C(=O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.8538543107551 448.0;708.0;448.0;348.0;708.0 (5R)-2,4,5,6-tetrahydroxyhexanoic acid 89391706 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3?,4?,5-/m1/s1 YGMNHEPVTNXLLS-ZAGMFXPOSA-N YGMNHEPVTNXLLS ZAGMFXPOSA 2 C6H12O6 180.063388 5 5 1.8087758843180664 C([C@H](C(CC(C(=O)O)O)O)O)O 0.7003083114856163 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220838 696.0;1168.0;1156.0;708.0;1156.0 (2R,4R,5R)-2-methyloxane-2,3,3,4,5-pentol 102312079 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(7)2-12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5-/m1/s1 YQXNAPYLDCFJNJ-UOWFLXDJSA-N YQXNAPYLDCFJNJ UOWFLXDJSA 2 C6H12O6 180.063388 5 5 2.1867397557756103 C[C@@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000365901686557 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.53269290220838 696.0;1168.0;1156.0;708.0;1156.0 (2S,4R,5R)-2-methyloxane-2,3,3,4,5-pentol 102312080 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(7)2-12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m1/s1 YQXNAPYLDCFJNJ-WDCZJNDASA-N YQXNAPYLDCFJNJ WDCZJNDASA 2 C6H12O6 180.063388 5 5 2.1867397557756103 C[C@]1(C([C@@H]([C@@H](CO1)O)O)(O)O)O 0.7000365901686557 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.30943553092303 708.0;1168.0;1156.0;708.0;1168.0 2-methyloxane-3,3,4,5,5-pentol 70617731 InChI=1S/C6H12O6/c1-3-6(10,11)4(7)5(8,9)2-12-3/h3-4,7-11H,2H2,1H3 LRIUMAAXDVJLDM-UHFFFAOYSA-N LRIUMAAXDVJLDM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.1867397557756103 CC1C(C(C(CO1)(O)O)O)(O)O 0.6995582397214942 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 2,3-bis(hydroxymethyl)oxolane-2,3,4-triol 130151939 InChI=1S/C6H12O6/c7-2-5(10)4(9)1-12-6(5,11)3-8/h4,7-11H,1-3H2 HHSYLINFJSOYCX-UHFFFAOYSA-N HHSYLINFJSOYCX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.240426630012712 C1C(C(C(O1)(CO)O)(CO)O)O 0.6991689409871024 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4R)-2,3-bis(hydroxymethyl)oxolane-2,3,4-triol 130764812 InChI=1S/C6H12O6/c7-2-5(10)4(9)1-12-6(5,11)3-8/h4,7-11H,1-3H2/t4-,5-,6-/m1/s1 HHSYLINFJSOYCX-HSUXUTPPSA-N HHSYLINFJSOYCX HSUXUTPPSA 2 C6H12O6 180.063388 4 5 2.240426630012712 C1[C@H]([C@@]([C@](O1)(CO)O)(CO)O)O 0.6991689409871024 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4R,5R,6S)-oxepane-2,3,4,5,6-pentol 55278096 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 SRFTVSFDSVNYPW-KGJVWPDLSA-N SRFTVSFDSVNYPW KGJVWPDLSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@@H]([C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6S)-oxepane-2,3,4,5,6-pentol 90765396 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1 SRFTVSFDSVNYPW-XKTQNOIPSA-N SRFTVSFDSVNYPW XKTQNOIPSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5R,6R)-oxepane-2,3,4,5,6-pentol 90789277 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 SRFTVSFDSVNYPW-RSVSWTKNSA-N SRFTVSFDSVNYPW RSVSWTKNSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5S,6R)-oxepane-2,3,4,5,6-pentol 90834227 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 SRFTVSFDSVNYPW-PHYPRBDBSA-N SRFTVSFDSVNYPW PHYPRBDBSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5R,6R)-oxepane-2,3,4,5,6-pentol 90956207 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 SRFTVSFDSVNYPW-IVMDWMLBSA-N SRFTVSFDSVNYPW IVMDWMLBSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4R,5S,6R)-oxepane-2,3,4,5,6-pentol 91013860 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 SRFTVSFDSVNYPW-YIDFTEPTSA-N SRFTVSFDSVNYPW YIDFTEPTSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4R,5S,6R)-oxepane-2,3,4,5,6-pentol 91033771 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 SRFTVSFDSVNYPW-CBPJZXOFSA-N SRFTVSFDSVNYPW CBPJZXOFSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3S,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 91373259 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 SRFTVSFDSVNYPW-QTVWNMPRSA-N SRFTVSFDSVNYPW QTVWNMPRSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 101605267 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 SRFTVSFDSVNYPW-PQMKYFCFSA-N SRFTVSFDSVNYPW PQMKYFCFSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5R,6R)-oxepane-2,3,4,5,6-pentol 101899445 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 SRFTVSFDSVNYPW-VFUOTHLCSA-N SRFTVSFDSVNYPW VFUOTHLCSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (3R,4S,5S,6R)-oxepane-2,3,4,5,6-pentol 129682539 InChI=1S/C6H12O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 SRFTVSFDSVNYPW-SVZMEOIVSA-N SRFTVSFDSVNYPW SVZMEOIVSA 2 C6H12O6 180.063388 4 5 2.2368913753694977 C1[C@H]([C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 0.6984235439224917 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 2,3,4,5-tetrahydroxypentyl formate 89118335 InChI=1S/C6H12O6/c7-1-4(9)6(11)5(10)2-12-3-8/h3-7,9-11H,1-2H2 ZIUGXRCZUHUUBI-UHFFFAOYSA-N ZIUGXRCZUHUUBI UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C(C(C(C(COC=O)O)O)O)O 0.698183974437099 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.6578298150425 448.0;1156.0;1156.0;708.0;708.0 2-(hydroxymethoxymethyl)oxolane-2,3,4-triol 134692640 InChI=1S/C6H12O6/c7-3-11-2-6(10)5(9)4(8)1-12-6/h4-5,7-10H,1-3H2 CEKBUEYGAPZQOM-UHFFFAOYSA-N CEKBUEYGAPZQOM UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.088165387444208 C1C(C(C(O1)(COCO)O)O)O 0.6966613911911295 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 118.5972184427465 448.0;1156.0;696.0;796.0;708.0 2-(2,3-dihydroxypropyl)-3-(hydroxymethyl)oxirane-2,3-diol 141019626 InChI=1S/C6H12O6/c7-2-4(9)1-5(10)6(11,3-8)12-5/h4,7-11H,1-3H2 OURCKPCBEZQWBB-UHFFFAOYSA-N OURCKPCBEZQWBB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.0810643943553693 C(C(CO)O)C1(C(O1)(CO)O)O 0.6928917075081191 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.75558546698662 360.0;708.0;908.0;348.0;708.0 (1S,2S)-1-[(Z)-2-hydroxyethenoxy]butane-1,2,3,4-tetrol 88533372 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h1-2,4-11H,3H2/b2-1-/t4?,5-,6-/m0/s1 MMFCSLNACMTBES-BXSUKMQDSA-N MMFCSLNACMTBES BXSUKMQDSA 2 C6H12O6 180.063388 5 5 1.7717677695862832 C(C([C@@H]([C@@H](O)O/C=C\O)O)O)O 0.6922947191173188 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.75558546698662 360.0;708.0;908.0;348.0;708.0 (1S)-1-[(Z)-2-hydroxyethenoxy]butane-1,2,3,4-tetrol 88864799 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h1-2,4-11H,3H2/b2-1-/t4?,5?,6-/m0/s1 MMFCSLNACMTBES-UVNWSAAFSA-N MMFCSLNACMTBES UVNWSAAFSA 2 C6H12O6 180.063388 5 5 1.7717677695862832 C(C(C([C@@H](O)O/C=C\O)O)O)O 0.6922947191173188 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.73241886896318 448.0;1144.0;1168.0;708.0;708.0 (2S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3-triol 130760736 InChI=1S/C6H12O6/c7-2-3(8)4-1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 VLBLONYHBMFXMX-WISUUJSJSA-N VLBLONYHBMFXMX WISUUJSJSA 2 C6H12O6 180.063388 5 5 2.064183054336651 C1[C@H](O[C@@H](C1(O)O)O)[C@@H](CO)O 0.691764607674487 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.73241886896318 448.0;1144.0;1168.0;708.0;708.0 (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3-triol 130831300 InChI=1S/C6H12O6/c7-2-3(8)4-1-6(10,11)5(9)12-4/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 VLBLONYHBMFXMX-MROZADKFSA-N VLBLONYHBMFXMX MROZADKFSA 2 C6H12O6 180.063388 5 5 2.064183054336651 C1[C@H](O[C@H](C1(O)O)O)[C@@H](CO)O 0.691764607674487 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 [(3R,4S)-1,3,4,5-tetrahydroxypentan-2-yl] formate 90338113 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h3-8,10-11H,1-2H2/t4-,5?,6+/m0/s1 KDWNRBSLLFDVTP-NOWQFEBASA-N KDWNRBSLLFDVTP NOWQFEBASA 2 C6H12O6 180.063388 4 5 1.8658941685526726 C([C@@H]([C@H](C(CO)OC=O)O)O)O 0.6916030302603718 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 1,2,4,5,6-pentahydroxyhexan-3-one 439494 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2 DWJZKGYQNOQQEZ-UHFFFAOYSA-N DWJZKGYQNOQQEZ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C(C(C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 18392540 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 DWJZKGYQNOQQEZ-VPENINKCSA-N DWJZKGYQNOQQEZ VPENINKCSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53650133 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5-/m1/s1 DWJZKGYQNOQQEZ-UOWFLXDJSA-N DWJZKGYQNOQQEZ UOWFLXDJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782679 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5+/m1/s1 DWJZKGYQNOQQEZ-DEOSMSJNSA-N DWJZKGYQNOQQEZ DEOSMSJNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782680 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5-/m0/s1 DWJZKGYQNOQQEZ-DSDZBIDZSA-N DWJZKGYQNOQQEZ DSDZBIDZSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782687 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5+/m0/s1 DWJZKGYQNOQQEZ-LJJLCWGRSA-N DWJZKGYQNOQQEZ LJJLCWGRSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782688 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5-/m0/s1 DWJZKGYQNOQQEZ-LMVFSUKVSA-N DWJZKGYQNOQQEZ LMVFSUKVSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782691 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4?,5-/m1/s1 DWJZKGYQNOQQEZ-MCZAYYIJSA-N DWJZKGYQNOQQEZ MCZAYYIJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782692 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5-/m1/s1 DWJZKGYQNOQQEZ-MROZADKFSA-N DWJZKGYQNOQQEZ MROZADKFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782700 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5+/m0/s1 DWJZKGYQNOQQEZ-VAYJURFESA-N DWJZKGYQNOQQEZ VAYJURFESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782702 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5+/m1/s1 DWJZKGYQNOQQEZ-WDCZJNDASA-N DWJZKGYQNOQQEZ WDCZJNDASA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782703 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m1/s1 DWJZKGYQNOQQEZ-WISUUJSJSA-N DWJZKGYQNOQQEZ WISUUJSJSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,4S,5S)-1,2,4,5,6-pentahydroxyhexan-3-one 53782706 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5-/m0/s1 DWJZKGYQNOQQEZ-YUPRTTJUSA-N DWJZKGYQNOQQEZ YUPRTTJUSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H]([C@@H](C(=O)[C@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,5R)-1,2,4,5,6-pentahydroxyhexan-3-one 53782707 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4-,5?/m1/s1 DWJZKGYQNOQQEZ-ZZKAVYKESA-N DWJZKGYQNOQQEZ ZZKAVYKESA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(C(=O)[C@@H](CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R)-1,2,4,5,6-pentahydroxyhexan-3-one 56637337 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5?/m1/s1 DWJZKGYQNOQQEZ-ACHVEOLNSA-N DWJZKGYQNOQQEZ ACHVEOLNSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(=O)C(C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,4R)-1,2,4,5,6-pentahydroxyhexan-3-one 57000527 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5-/m1/s1 DWJZKGYQNOQQEZ-YZNZAMEGSA-N DWJZKGYQNOQQEZ YZNZAMEGSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(=O)[C@@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,4S)-1,2,4,5,6-pentahydroxyhexan-3-one 57274391 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5+/m1/s1 DWJZKGYQNOQQEZ-KSFOROOFSA-N DWJZKGYQNOQQEZ KSFOROOFSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@H](C(=O)[C@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,4R)-1,2,4,5,6-pentahydroxyhexan-3-one 57321363 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4-,5+/m0/s1 DWJZKGYQNOQQEZ-ROTTUQNMSA-N DWJZKGYQNOQQEZ ROTTUQNMSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C([C@@H](C(=O)[C@@H](C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4S)-1,2,4,5,6-pentahydroxyhexan-3-one 88909360 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4?,5-/m0/s1 DWJZKGYQNOQQEZ-YCXLAJEKSA-N DWJZKGYQNOQQEZ YCXLAJEKSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4R)-1,2,4,5,6-pentahydroxyhexan-3-one 123860682 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3?,4?,5-/m1/s1 DWJZKGYQNOQQEZ-ZAGMFXPOSA-N DWJZKGYQNOQQEZ ZAGMFXPOSA 2 C6H12O6 180.063388 4 5 1.864332593595395 C(C([C@H](C(=O)C(CO)O)O)O)O 0.691273777205982 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 708.0;1144.0;1168.0;720.0;1156.0 3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130144871 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3 NFULHNCTYIJPKY-UHFFFAOYSA-N NFULHNCTYIJPKY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.121571811630539 COC1C(OC(C(O1)CO)O)O 0.6854777348701959 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 708.0;1144.0;1168.0;720.0;1156.0 (3R,5R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130756933 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6-/m1/s1 NFULHNCTYIJPKY-YLZRJQLMSA-N NFULHNCTYIJPKY YLZRJQLMSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@H]1C(OC([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 708.0;1144.0;1168.0;720.0;1156.0 (2R,3R,5S,6R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130924962 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 NFULHNCTYIJPKY-KAZBKCHUSA-N NFULHNCTYIJPKY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1[C@@H](O[C@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 708.0;1144.0;1168.0;720.0;1156.0 (2S,3R,5S,6S)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 130951439 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1 NFULHNCTYIJPKY-VANKVMQKSA-N NFULHNCTYIJPKY VANKVMQKSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1[C@H](O[C@@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 708.0;1144.0;1168.0;720.0;1156.0 (3R,5S)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 131089375 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6+/m1/s1 NFULHNCTYIJPKY-IHKGAJJJSA-N NFULHNCTYIJPKY IHKGAJJJSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1C(OC([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.15072456596182 708.0;1144.0;1168.0;720.0;1156.0 (2S,3R,5S,6R)-3-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,6-diol 131212712 InChI=1S/C6H12O6/c1-10-6-5(9)12-4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1 NFULHNCTYIJPKY-MOJAZDJTSA-N NFULHNCTYIJPKY MOJAZDJTSA 2 C6H12O6 180.063388 5 5 2.121571811630539 CO[C@@H]1[C@@H](O[C@@H]([C@H](O1)CO)O)O 0.6854777348701959 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.37204217348176 360.0;708.0;460.0;348.0;708.0 2-[(2S,3R)-2,3,4-trihydroxybutoxy]acetic acid 126511143 InChI=1S/C6H12O6/c7-1-4(8)5(9)2-12-3-6(10)11/h4-5,7-9H,1-3H2,(H,10,11)/t4-,5+/m1/s1 WWWGYNXQCCBESJ-UHNVWZDZSA-N WWWGYNXQCCBESJ UHNVWZDZSA 2 C6H12O6 180.063388 5 5 1.6913748267727227 C([C@H]([C@H](COCC(=O)O)O)O)O 0.6809501366442123 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.93750214495995 448.0;460.0;696.0;360.0;708.0 1,2,3-trihydroxypropyl 2-hydroxypropanoate 129638783 InChI=1S/C6H12O6/c1-3(8)5(10)12-6(11)4(9)2-7/h3-4,6-9,11H,2H2,1H3 WNQHRPUVDQKTAK-UHFFFAOYSA-N WNQHRPUVDQKTAK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6834082339318222 CC(C(=O)OC(C(CO)O)O)O 0.680481958698643 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 151.87450375007654 448.0;460.0;708.0;360.0;708.0 2-[(1R)-1,2,3-trihydroxypropoxy]propanoic acid 88912984 InChI=1S/C6H12O6/c1-3(5(9)10)12-6(11)4(8)2-7/h3-4,6-8,11H,2H2,1H3,(H,9,10)/t3?,4?,6-/m1/s1 YXVMZVHSOYGKPN-BBZZFXJRSA-N YXVMZVHSOYGKPN BBZZFXJRSA 2 C6H12O6 180.063388 5 5 1.6834082339318222 CC(C(=O)O)O[C@H](C(CO)O)O 0.6803469785625362 0.0 -1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.71526708563115 348.0;720.0;708.0;360.0;708.0 1-(2,3-dihydroxypropoxy)-1,3-dihydroxypropan-2-one 87127659 InChI=1S/C6H12O6/c7-1-4(9)3-12-6(11)5(10)2-8/h4,6-9,11H,1-3H2 MEPHZEKOXPNMHP-UHFFFAOYSA-N MEPHZEKOXPNMHP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7123098742755247 C(C(COC(C(=O)CO)O)O)O 0.6796718272142761 0.0 -2.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 124.614061647813 494.0;954.0;1156.0;708.0;448.0 (2S,3R,4S)-2-[(1R)-1-hydroperoxy-2-hydroxyethyl]oxolane-3,4-diol 88008009 InChI=1S/C6H12O6/c7-1-4(12-10)6-5(9)3(8)2-11-6/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 QSFVFNCYLZYJTG-SLPGGIOYSA-N QSFVFNCYLZYJTG SLPGGIOYSA 2 C6H12O6 180.063388 5 5 1.9461765134291933 C1[C@@H]([C@H]([C@H](O1)[C@@H](CO)OO)O)O 0.677342698685478 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,3S,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 87483027 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5-,6+/m1/s1 GDKNBQYHAPQXQY-PBXRRBTRSA-N GDKNBQYHAPQXQY PBXRRBTRSA 2 C6H12O6 180.063388 4 5 1.7966954354816687 C([C@H]([C@@H]([C@@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2S,3R,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 87552185 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5-,6-/m1/s1 GDKNBQYHAPQXQY-HSUXUTPPSA-N GDKNBQYHAPQXQY HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.7966954354816687 C([C@H]([C@H]([C@@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (2R,3R,4R)-3,4,5-trihydroxy-2-(hydroxymethoxy)pentanal 87844369 InChI=1S/C6H12O6/c7-1-4(10)6(11)5(2-8)12-3-9/h2,4-7,9-11H,1,3H2/t4-,5+,6-/m1/s1 GDKNBQYHAPQXQY-NGJCXOISSA-N GDKNBQYHAPQXQY NGJCXOISSA 2 C6H12O6 180.063388 4 5 1.7966954354816687 C([C@H]([C@H]([C@H](C=O)OCO)O)O)O 0.6770127000829107 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.2058001318338 448.0;696.0;448.0;348.0;696.0 1,1,4,5,6-pentahydroxyhexan-2-one 25203575 InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5-8,10-12H,1-2H2 CRNPVKXNKYLEEF-UHFFFAOYSA-N CRNPVKXNKYLEEF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6900384619827664 C(C(C(CO)O)O)C(=O)C(O)O 0.6760269859592942 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916871 708.0;1144.0;1156.0;708.0;1144.0 (2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,3,4-tetrol 102312085 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(2-7)12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m1/s1 KJDYOPZBYQNNRX-WDCZJNDASA-N KJDYOPZBYQNNRX WDCZJNDASA 2 C6H12O6 180.063388 5 5 2.0701486813970957 C[C@]1(C([C@@H]([C@H](O1)CO)O)(O)O)O 0.6756998609650309 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.64756456916871 708.0;1144.0;1156.0;708.0;1144.0 5-(hydroxymethyl)-2-methyloxolane-2,3,3,4-tetrol 133621029 InChI=1S/C6H12O6/c1-5(9)6(10,11)4(8)3(2-7)12-5/h3-4,7-11H,2H2,1H3 KJDYOPZBYQNNRX-UHFFFAOYSA-N KJDYOPZBYQNNRX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 2.0701486813970957 CC1(C(C(C(O1)CO)O)(O)O)O 0.6756998609650309 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methoxypentanal 21126080 InChI=1S/C6H12O6/c1-12-6(11,3-8)5(10)4(9)2-7/h3-5,7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1 LBZJMFVJDQAINE-PBXRRBTRSA-N LBZJMFVJDQAINE PBXRRBTRSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 CO[C@@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753833531589133 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-methoxypentanal 22859305 InChI=1S/C6H12O6/c1-12-6(11,3-8)5(10)4(9)2-7/h3-5,7,9-11H,2H2,1H3/t4-,5-,6-/m1/s1 LBZJMFVJDQAINE-HSUXUTPPSA-N LBZJMFVJDQAINE HSUXUTPPSA 2 C6H12O6 180.063388 5 5 1.7096072806514098 CO[C@](C=O)([C@@H]([C@@H](CO)O)O)O 0.6753833531589133 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (4R,5R)-3,3,4,5,6-pentahydroxyhexan-2-one 87551321 InChI=1S/C6H12O6/c1-3(8)6(11,12)5(10)4(9)2-7/h4-5,7,9-12H,2H2,1H3/t4-,5-/m1/s1 ROMSTJRBUPDHEH-RFZPGFLSSA-N ROMSTJRBUPDHEH RFZPGFLSSA 2 C6H12O6 180.063388 5 5 1.706944304622424 CC(=O)C([C@@H]([C@@H](CO)O)O)(O)O 0.674956853369113 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 2-hydroxyethyl 2,3,4-trihydroxybutanoate 21325454 InChI=1S/C6H12O6/c7-1-2-12-6(11)5(10)4(9)3-8/h4-5,7-10H,1-3H2 IUHMUTAJARQHTR-UHFFFAOYSA-N IUHMUTAJARQHTR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(COC(=O)C(C(CO)O)O)O 0.6748739430705999 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.64378611139907 448.0;720.0;708.0;360.0;708.0 2,3-dihydroxypropyl 2,3-dihydroxypropanoate 53240522 InChI=1S/C6H12O6/c7-1-4(9)3-12-6(11)5(10)2-8/h4-5,7-10H,1-3H2 FBIOZVDBZMZAQW-UHFFFAOYSA-N FBIOZVDBZMZAQW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7014669877226702 C(C(COC(=O)C(CO)O)O)O 0.6708046953017046 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 348.0;708.0;348.0;908.0 (2S,3S)-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentanal 87075753 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h1,4-5,8-12H,2-3H2/t4-,5+/m1/s1 JSBWWILZMPFWOD-UHNVWZDZSA-N JSBWWILZMPFWOD UHNVWZDZSA 2 C6H12O6 180.063388 4 5 1.7504511328965613 C(C(CO)([C@H]([C@@H](C=O)O)O)O)O 0.669862511442922 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 348.0;708.0;348.0;908.0 (2R,3S)-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentanal 129668860 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h1,4-5,8-12H,2-3H2/t4-,5-/m0/s1 JSBWWILZMPFWOD-WHFBIAKZSA-N JSBWWILZMPFWOD WHFBIAKZSA 2 C6H12O6 180.063388 4 5 1.7504511328965613 C(C(CO)([C@H]([C@H](C=O)O)O)O)O 0.669862511442922 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.7773362761018 448.0;896.0;448.0;808.0;708.0 (2S,3R,5S)-2,3,5,6-tetrahydroxyhexanoic acid 57203315 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m0/s1 WBUVERFKWNKTBB-LMVFSUKVSA-N WBUVERFKWNKTBB LMVFSUKVSA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C([C@@H](CO)O)[C@H]([C@@H](C(=O)O)O)O 0.6694726705420473 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.7773362761018 448.0;896.0;448.0;808.0;708.0 2,3,5,6-tetrahydroxyhexanoic acid 76492061 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) WBUVERFKWNKTBB-UHFFFAOYSA-N WBUVERFKWNKTBB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C(C(CO)O)C(C(C(=O)O)O)O 0.6694726705420473 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 122.7773362761018 448.0;896.0;448.0;808.0;708.0 (2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoic acid 129698366 InChI=1S/C6H12O6/c7-2-3(8)1-4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 WBUVERFKWNKTBB-VAYJURFESA-N WBUVERFKWNKTBB VAYJURFESA 2 C6H12O6 180.063388 5 5 1.9275152520130843 C([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O 0.6694726705420473 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (Z)-hex-1-ene-1,2,3,4,5,6-hexol 13915243 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1- CDCKCSRWIDFXIZ-IWQZZHSRSA-N CDCKCSRWIDFXIZ IWQZZHSRSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(C(/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (E,3S,4S,5R)-hex-1-ene-1,2,3,4,5,6-hexol 20849435 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1+/t4-,5-,6+/m1/s1 CDCKCSRWIDFXIZ-CKTCYOIJSA-N CDCKCSRWIDFXIZ CKTCYOIJSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@@H]([C@@H](/C(=C\O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (Z,3S,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 87930841 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5-,6-/m1/s1 CDCKCSRWIDFXIZ-XVZHITNESA-N CDCKCSRWIDFXIZ XVZHITNESA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (E,3R,4R)-hex-1-ene-1,2,3,4,5,6-hexol 122674396 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1+/t4?,5-,6+/m0/s1 CDCKCSRWIDFXIZ-IUTCQTRYSA-N CDCKCSRWIDFXIZ IUTCQTRYSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C([C@H]([C@H](/C(=C\O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (3S,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 129685735 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/t4-,5-,6-/m1/s1 CDCKCSRWIDFXIZ-HSUXUTPPSA-N CDCKCSRWIDFXIZ HSUXUTPPSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@@H](C(=CO)O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (Z,3S,4R,5S)-hex-1-ene-1,2,3,4,5,6-hexol 129689904 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5+,6+/m0/s1 CDCKCSRWIDFXIZ-ZCANXKDNSA-N CDCKCSRWIDFXIZ ZCANXKDNSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@@H]([C@H]([C@@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.24152953840408 348.0;708.0;348.0;708.0 (Z,3R,4R,5R)-hex-1-ene-1,2,3,4,5,6-hexol 145799609 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-12H,2H2/b3-1-/t4-,5+,6-/m1/s1 CDCKCSRWIDFXIZ-DOJCLLAZSA-N CDCKCSRWIDFXIZ DOJCLLAZSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H]([C@H](/C(=C/O)/O)O)O)O)O 0.6674847327307878 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4R,5S)-hex-2-ene-1,2,3,4,5,6-hexol 87881959 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/t3-,5+/m0/s1 NGHTTWGPJSZSKH-WVZVXSGGSA-N NGHTTWGPJSZSKH WVZVXSGGSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (E)-hex-2-ene-1,2,3,4,5,6-hexol 88353925 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/b6-4+ NGHTTWGPJSZSKH-GQCTYLIASA-N NGHTTWGPJSZSKH GQCTYLIASA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(/C(=C(/CO)\O)/O)O)O)O 0.6609037885540607 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 hex-2-ene-1,2,3,4,5,6-hexol 88887239 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2 NGHTTWGPJSZSKH-UHFFFAOYSA-N NGHTTWGPJSZSKH UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (E,4R,5R)-hex-2-ene-1,2,3,4,5,6-hexol 102026060 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/b6-4+/t3-,5-/m1/s1 NGHTTWGPJSZSKH-QYLFUISHSA-N NGHTTWGPJSZSKH QYLFUISHSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H](/C(=C(/CO)\O)/O)O)O)O 0.6609037885540607 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4R,5R)-hex-2-ene-1,2,3,4,5,6-hexol 140363618 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5,7-12H,1-2H2/t3-,5-/m1/s1 NGHTTWGPJSZSKH-NQXXGFSBSA-N NGHTTWGPJSZSKH NQXXGFSBSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C([C@H]([C@H](C(=C(CO)O)O)O)O)O 0.6609037885540607 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 53710886 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2 CAKJHQCBJZVXFG-UHFFFAOYSA-N CAKJHQCBJZVXFG UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.0578592519857626 C(C1(C(C(C(C1O)O)O)O)O)O 0.660675196855785 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 102081109 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2/t2-,3+,4-,5+,6? CAKJHQCBJZVXFG-VJTZZWJDSA-N CAKJHQCBJZVXFG VJTZZWJDSA 2 C6H12O6 180.063388 4 5 2.0578592519857626 C(C1([C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)O)O 0.660675196855785 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4S,5R)-1-(hydroxymethyl)cyclopentane-1,2,3,4,5-pentol 130756908 InChI=1S/C6H12O6/c7-1-6(12)4(10)2(8)3(9)5(6)11/h2-5,7-12H,1H2/t2-,3+,4+,5-,6? CAKJHQCBJZVXFG-KFJBKXNJSA-N CAKJHQCBJZVXFG KFJBKXNJSA 2 C6H12O6 180.063388 4 5 2.0578592519857626 C(C1([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O)O 0.660675196855785 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 348.0;708.0;348.0;908.0 1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 71362950 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2 BENOXDOOIIEDRZ-UHFFFAOYSA-N BENOXDOOIIEDRZ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(=O)C(C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 348.0;708.0;348.0;908.0 (3S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 101281367 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m1/s1 BENOXDOOIIEDRZ-RXMQYKEDSA-N BENOXDOOIIEDRZ RXMQYKEDSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(=O)[C@H](C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.3836572964979 348.0;708.0;348.0;908.0 (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one 102063639 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m0/s1 BENOXDOOIIEDRZ-YFKPBYRVSA-N BENOXDOOIIEDRZ YFKPBYRVSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(=O)[C@@H](C(CO)(CO)O)O)O 0.6581078376491774 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 81982 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4-,6-/m1/s1 RJVPHXILZGIYQT-ZMIZWQJLSA-N RJVPHXILZGIYQT ZMIZWQJLSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 2,3,4,5-tetrahydroxy-2-methylpentanoic acid 343779 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11) RJVPHXILZGIYQT-UHFFFAOYSA-N RJVPHXILZGIYQT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 CC(C(C(CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (2R,3S,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 54270620 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6-/m1/s1 RJVPHXILZGIYQT-ALEPSDHESA-N RJVPHXILZGIYQT ALEPSDHESA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 92260882 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4-,6+/m1/s1 RJVPHXILZGIYQT-KODRXGBYSA-N RJVPHXILZGIYQT KODRXGBYSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@]([C@@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 147.04268857426038 448.0;708.0;696.0;348.0;708.0 (2S,3S,4R)-2,3,4,5-tetrahydroxy-2-methylpentanoic acid 92260883 InChI=1S/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6+/m1/s1 RJVPHXILZGIYQT-IWGUZYHVSA-N RJVPHXILZGIYQT IWGUZYHVSA 2 C6H12O6 180.063388 5 5 1.6219891447015418 C[C@]([C@H]([C@@H](CO)O)O)(C(=O)O)O 0.6570443312965943 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 108.79395344085387 696.0;954.0;708.0;942.0 5-hydroperoxy-2-(hydroxymethyl)oxane-3,4-diol 130356441 InChI=1S/C6H12O6/c7-1-3-5(8)6(9)4(12-10)2-11-3/h3-10H,1-2H2 KDWCVFSKRJOART-UHFFFAOYSA-N KDWCVFSKRJOART UHFFFAOYSA 2 C6H12O6 180.063388 4 5 2.008365000356862 C1C(C(C(C(O1)CO)O)O)OO 0.6565588336234545 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.68641455852851 696.0;1156.0;954.0;708.0;708.0 (2R,3S,4R)-2-(hydroxymethyl)-5-methylperoxyoxolane-3,4-diol 87086566 InChI=1S/C6H12O6/c1-10-12-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 CFEBPRXFUJGAFY-JDJSBBGDSA-N CFEBPRXFUJGAFY JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.934138129953422 COOC1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556760994699364 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.68641455852851 696.0;1156.0;954.0;708.0;708.0 (2R,3S,4R,5S)-2-(hydroxymethyl)-5-methylperoxyoxolane-3,4-diol 88053620 InChI=1S/C6H12O6/c1-10-12-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 CFEBPRXFUJGAFY-KAZBKCHUSA-N CFEBPRXFUJGAFY KAZBKCHUSA 2 C6H12O6 180.063388 5 5 1.934138129953422 COO[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O 0.6556760994699364 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 1,2,4,5-tetrahydroxy-2-(hydroxymethyl)pentan-3-one 11789803 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h4,7-10,12H,1-3H2 NKNGMKRPKPWBPW-UHFFFAOYSA-N NKNGMKRPKPWBPW UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C(C(C(=O)C(CO)(CO)O)O)O 0.6555075639093011 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 139.170048564172 448.0;708.0;348.0;708.0 (4R)-1,2,4,5-tetrahydroxy-2-(hydroxymethyl)pentan-3-one 91139442 InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h4,7-10,12H,1-3H2/t4-/m1/s1 NKNGMKRPKPWBPW-SCSAIBSYSA-N NKNGMKRPKPWBPW SCSAIBSYSA 2 C6H12O6 180.063388 4 5 1.6947012955524685 C([C@H](C(=O)C(CO)(CO)O)O)O 0.6555075639093011 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 3,4,5-trihydroxy-2-methoxypentanoic acid 18962750 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11) PRDVIZXPGNYSLK-UHFFFAOYSA-N PRDVIZXPGNYSLK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 COC(C(C(CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 (2R,3R,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 87812235 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4-,5-/m1/s1 PRDVIZXPGNYSLK-UOWFLXDJSA-N PRDVIZXPGNYSLK UOWFLXDJSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 CO[C@H]([C@@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 (2R,3S,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 88444459 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5-/m1/s1 PRDVIZXPGNYSLK-MROZADKFSA-N PRDVIZXPGNYSLK MROZADKFSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 CO[C@H]([C@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 (3S,4R)-3,4,5-trihydroxy-2-methoxypentanoic acid 89370086 InChI=1S/C6H12O6/c1-12-5(6(10)11)4(9)3(8)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5?/m1/s1 PRDVIZXPGNYSLK-OVEKKEMJSA-N PRDVIZXPGNYSLK OVEKKEMJSA 2 C6H12O6 180.063388 5 5 1.5752768213486406 COC([C@H]([C@@H](CO)O)O)C(=O)O 0.6470602081078853 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.60569756408991 696.0;1156.0;1168.0;708.0;1156.0 (3R,4S,5R)-5-(hydroxymethyl)-2-methoxyoxolane-2,3,4-triol 140490639 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(2-7)12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6?/m1/s1 WLTXHQFFDAOSPG-JDJSBBGDSA-N WLTXHQFFDAOSPG JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.9338107739346444 COC1([C@@H]([C@@H]([C@H](O1)CO)O)O)O 0.6468637478340586 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 92132367 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6?/m0/s1 MCVLJGKJLUAINT-NSHGFSBMSA-N MCVLJGKJLUAINT NSHGFSBMSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 COC1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 97302374 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6+/m0/s1 MCVLJGKJLUAINT-UNTFVMJOSA-N MCVLJGKJLUAINT UNTFVMJOSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 CO[C@@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5S)-2-methoxyoxane-2,3,4,5-tetrol 97302375 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m0/s1 MCVLJGKJLUAINT-AZGQCCRYSA-N MCVLJGKJLUAINT AZGQCCRYSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 CO[C@]1([C@@H]([C@H]([C@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R)-2-methoxyoxane-2,3,4,5-tetrol 130904226 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6?/m1/s1 MCVLJGKJLUAINT-VRPWFDPXSA-N MCVLJGKJLUAINT VRPWFDPXSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 COC1([C@H]([C@@H]([C@@H](CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 2-methoxyoxane-2,3,4,5-tetrol 133665401 InChI=1S/C6H12O6/c1-11-6(10)5(9)4(8)3(7)2-12-6/h3-5,7-10H,2H2,1H3 MCVLJGKJLUAINT-UHFFFAOYSA-N MCVLJGKJLUAINT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.9281327765090563 COC1(C(C(C(CO1)O)O)O)O 0.6466119286403504 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.21498457809184 360.0;908.0;460.0;708.0;708.0 [(3S)-1,3,4-trihydroxybutan-2-yl] 2-hydroxyacetate 88902498 InChI=1S/C6H12O6/c7-1-4(10)5(2-8)12-6(11)3-9/h4-5,7-10H,1-3H2/t4-,5?/m0/s1 GSXQIQHTQRJPHY-ROLXFIACSA-N GSXQIQHTQRJPHY ROLXFIACSA 2 C6H12O6 180.063388 5 5 1.7547259469820096 C([C@@H](C(CO)OC(=O)CO)O)O 0.6446912874857844 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.5679903771037 448.0;460.0;506.0;146.0;1191.0 2,3-dihydroxypropyl 2-methoxyethaneperoxoate 57128233 InChI=1S/C6H12O6/c1-10-4-6(9)12-11-3-5(8)2-7/h5,7-8H,2-4H2,1H3 SSMZXAJDEWOMSG-UHFFFAOYSA-N SSMZXAJDEWOMSG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1505102820534823 COCC(=O)OOCC(CO)O 0.6423213010092098 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.0807194003649 448.0;696.0;448.0;360.0;696.0 3-(2,3-dihydroxypropoxy)-1,1-dihydroxypropan-2-one 87586719 InChI=1S/C6H12O6/c7-1-4(8)2-12-3-5(9)6(10)11/h4,6-8,10-11H,1-3H2 PPYMILLCUXFVSY-UHFFFAOYSA-N PPYMILLCUXFVSY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4916828505201474 C(C(COCC(=O)C(O)O)O)O 0.6317937496555659 0.0 -2.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 148.27220894807562 360.0;720.0;460.0;360.0;896.0 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid 59520553 InChI=1S/C6H12O6/c7-1-5(2-8)12-4-11-3-6(9)10/h5,7-8H,1-4H2,(H,9,10) LAUCIBAMLVBHRW-UHFFFAOYSA-N LAUCIBAMLVBHRW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4637393752437327 C(C(CO)OCOCC(=O)O)O 0.6263122426410006 0.0 -1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.09760841476297 696.0;1156.0;954.0;696.0;708.0 (3R,4R,5R)-5-(hydroxymethyl)-3-methylperoxyoxolane-2,4-diol 88114110 InChI=1S/C6H12O6/c1-10-12-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 FDMMGNRGBZLRQN-JDJSBBGDSA-N FDMMGNRGBZLRQN JDJSBBGDSA 2 C6H12O6 180.063388 5 5 1.787746656849196 COO[C@@H]1[C@@H]([C@H](OC1O)CO)O 0.6256909509620683 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 123.9721509398783 448.0;896.0;708.0;708.0;708.0 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid 122551455 InChI=1S/C6H12O6/c1-3(8)12-5(6(10)11)4(9)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4?,5?/m1/s1 KXSHRYLDGWWVLS-JYMNUSQCSA-N KXSHRYLDGWWVLS JYMNUSQCSA 2 C6H12O6 180.063388 5 5 1.698598607304704 C[C@H](O)OC(C(CO)O)C(=O)O 0.6237663383246005 0.0 -1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 96.94052070120168 708.0;1144.0;1044.0;1144.0 (2S,3S,5R)-5-(hydroxymethyl)-5-methyloxolane-2,3,4,4-tetrol 90705115 InChI=1S/C6H12O6/c1-5(2-7)6(10,11)3(8)4(9)12-5/h3-4,7-11H,2H2,1H3/t3-,4-,5+/m0/s1 FVRDNMKRZDRRHG-VAYJURFESA-N FVRDNMKRZDRRHG VAYJURFESA 2 C6H12O6 180.063388 4 5 1.9578958157581015 C[C@]1(C([C@H]([C@H](O1)O)O)(O)O)CO 0.6205204457708293 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 696.0;896.0;448.0;696.0;896.0 2,3,4,6-tetrahydroxyhexanoic acid 14159385 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) VAJQHYPITCSKAO-UHFFFAOYSA-N VAJQHYPITCSKAO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)C(C(C(C(=O)O)O)O)O 0.6169307651824878 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 696.0;896.0;448.0;696.0;896.0 (2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 87308158 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1 VAJQHYPITCSKAO-MROZADKFSA-N VAJQHYPITCSKAO MROZADKFSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169307651824878 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 696.0;896.0;448.0;696.0;896.0 (2S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 89334583 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4?,5+/m1/s1 VAJQHYPITCSKAO-DEOSMSJNSA-N VAJQHYPITCSKAO DEOSMSJNSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@H](C([C@@H](C(=O)O)O)O)O 0.6169307651824878 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 696.0;896.0;448.0;696.0;896.0 (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid 91281326 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1 VAJQHYPITCSKAO-WISUUJSJSA-N VAJQHYPITCSKAO WISUUJSJSA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O 0.6169307651824878 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 696.0;896.0;448.0;696.0;896.0 (2R,3S,4S)-2,3,4,6-tetrahydroxyhexanoic acid 129685673 InChI=1S/C6H12O6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 VAJQHYPITCSKAO-VAYJURFESA-N VAJQHYPITCSKAO VAYJURFESA 2 C6H12O6 180.063388 5 5 1.7071912604314339 C(CO)[C@@H]([C@@H]([C@H](C(=O)O)O)O)O 0.6169307651824878 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 117.83676275407004 448.0;1072.0;612.0;708.0 hex-3-ene-1,2,3,4,5,6-hexol 88882203 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-4,7-12H,1-2H2 GSHJPMVHZYZFKY-UHFFFAOYSA-N GSHJPMVHZYZFKY UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.72029440442952 C(C(C(=C(C(CO)O)O)O)O)O 0.6151951664918496 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 116.0129909687821 448.0;908.0;708.0;708.0 1,2,4,5-tetrahydroxypentan-3-yl formate 89222860 InChI=1S/C6H12O6/c7-1-4(10)6(12-3-9)5(11)2-8/h3-8,10-11H,1-2H2 HVHIIRJYMMXGCS-UHFFFAOYSA-N HVHIIRJYMMXGCS UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.7274951157812775 C(C(C(C(CO)O)OC=O)O)O 0.6128058063873714 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (1S,2S,3S,4S)-1,2-bis(hydroxymethyl)cyclobutane-1,2,3,4-tetrol 131037385 InChI=1S/C6H12O6/c7-1-5(11)3(9)4(10)6(5,12)2-8/h3-4,7-12H,1-2H2/t3-,4-,5-,6-/m0/s1 HNELUFNBKBFPKK-BXKVDMCESA-N HNELUFNBKBFPKK BXKVDMCESA 2 C6H12O6 180.063388 4 5 1.8251991734157906 C([C@@]1([C@H]([C@@H]([C@]1(CO)O)O)O)O)O 0.6116195680198235 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 1,2-bis(hydroxymethyl)cyclobutane-1,2,3,4-tetrol 133618731 InChI=1S/C6H12O6/c7-1-5(11)3(9)4(10)6(5,12)2-8/h3-4,7-12H,1-2H2 HNELUFNBKBFPKK-UHFFFAOYSA-N HNELUFNBKBFPKK UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.8251991734157906 C(C1(C(C(C1(CO)O)O)O)O)O 0.6116195680198235 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 186.68938023173456 448.0;460.0;506.0;146.0;1168.0 1-methoxy-2-(3-methoxyoxiran-2-yl)peroxyethanol 137459074 InChI=1S/C6H12O6/c1-8-4(7)3-10-12-6-5(9-2)11-6/h4-7H,3H2,1-2H3 UFUWTHYARUDPGY-UHFFFAOYSA-N UFUWTHYARUDPGY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9830138095669236 COC1C(O1)OOCC(O)OC 0.6072652982803697 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.82366574362023 708.0;1156.0;1156.0;696.0;1168.0 2-(hydroxymethyl)-5-methoxy-1,4-dioxane-2,5-diol 89122051 InChI=1S/C6H12O6/c1-10-6(9)4-11-5(8,2-7)3-12-6/h7-9H,2-4H2,1H3 HLQNONNCLLMWBS-UHFFFAOYSA-N HLQNONNCLLMWBS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.7433987365676769 COC1(COC(CO1)(CO)O)O 0.607183000369815 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 148.41508153492617 360.0;908.0;460.0;348.0;708.0 methyl 2,3,4-trihydroxybutyl carbonate 141441030 InChI=1S/C6H12O6/c1-11-6(10)12-3-5(9)4(8)2-7/h4-5,7-9H,2-3H2,1H3 SILKCNVSYOFQTG-UHFFFAOYSA-N SILKCNVSYOFQTG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3632839233315353 COC(=O)OCC(C(CO)O)O 0.6054376521789114 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739046 696.0;1144.0;1180.0;720.0;708.0 (5-hydroxy-6-methoxy-1,4-dioxan-2-yl)methanediol 130146906 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3 OHSZJRUBVIFWRT-UHFFFAOYSA-N OHSZJRUBVIFWRT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6913751308625409 COC1C(OCC(O1)C(O)O)O 0.6024720165154349 0.0 -1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739046 696.0;1144.0;1180.0;720.0;708.0 [(2R,5R,6S)-5-hydroxy-6-methoxy-1,4-dioxan-2-yl]methanediol 130924963 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3/t3-,5-,6+/m1/s1 OHSZJRUBVIFWRT-PUFIMZNGSA-N OHSZJRUBVIFWRT PUFIMZNGSA 2 C6H12O6 180.063388 5 5 1.6913751308625409 CO[C@@H]1[C@@H](OC[C@@H](O1)C(O)O)O 0.6024720165154349 0.0 -1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 114.74443322739046 696.0;1144.0;1180.0;720.0;708.0 [(2R,5S,6S)-5-hydroxy-6-methoxy-1,4-dioxan-2-yl]methanediol 131143011 InChI=1S/C6H12O6/c1-10-6-5(9)11-2-3(12-6)4(7)8/h3-9H,2H2,1H3/t3-,5+,6+/m1/s1 OHSZJRUBVIFWRT-PYWDMBMJSA-N OHSZJRUBVIFWRT PYWDMBMJSA 2 C6H12O6 180.063388 5 5 1.6913751308625409 CO[C@@H]1[C@H](OC[C@@H](O1)C(O)O)O 0.6024720165154349 0.0 -1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 125.41300248871501 460.0;896.0;448.0;708.0;720.0 2,4-dihydroxy-3-(2-hydroxyethoxy)butanoic acid 21325453 InChI=1S/C6H12O6/c7-1-2-12-4(3-8)5(9)6(10)11/h4-5,7-9H,1-3H2,(H,10,11) DBGNZLGFADRTCA-UHFFFAOYSA-N DBGNZLGFADRTCA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5748760984057113 C(COC(CO)C(C(=O)O)O)O 0.6007670088661974 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472364 448.0;896.0;708.0;808.0;708.0 (2R,4S)-2,4,5-trihydroxy-2-methoxypentanoic acid 88100451 InChI=1S/C6H12O6/c1-12-6(11,5(9)10)2-4(8)3-7/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t4-,6+/m0/s1 GAAFZORPZULBJW-UJURSFKZSA-N GAAFZORPZULBJW UJURSFKZSA 2 C6H12O6 180.063388 5 5 1.6132378855000915 CO[C@](C[C@@H](CO)O)(C(=O)O)O 0.5991927218172852 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 120.90317214472364 448.0;896.0;708.0;808.0;708.0 (2S,4S)-2,4,5-trihydroxy-2-methoxypentanoic acid 88101719 InChI=1S/C6H12O6/c1-12-6(11,5(9)10)2-4(8)3-7/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t4-,6-/m0/s1 GAAFZORPZULBJW-NJGYIYPDSA-N GAAFZORPZULBJW NJGYIYPDSA 2 C6H12O6 180.063388 5 5 1.6132378855000915 CO[C@@](C[C@@H](CO)O)(C(=O)O)O 0.5991927218172852 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.97969017937695 448.0;708.0;708.0;348.0;708.0 (2R,3R,4R)-3,4,5-trihydroxy-2-methylperoxypentanal 88234454 InChI=1S/C6H12O6/c1-11-12-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5+,6-/m1/s1 KMTRUWOODYSAAW-NGJCXOISSA-N KMTRUWOODYSAAW NGJCXOISSA 2 C6H12O6 180.063388 5 5 1.3481277608211193 COO[C@@H](C=O)[C@@H]([C@@H](CO)O)O 0.5991665596909987 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 132.8026185150668 448.0;448.0;896.0;696.0;708.0 3,3,4,5-tetrahydroxy-2-methoxypentanal 21120830 InChI=1S/C6H12O6/c1-12-5(3-8)6(10,11)4(9)2-7/h3-5,7,9-11H,2H2,1H3 NWPADKZVSILPKH-UHFFFAOYSA-N NWPADKZVSILPKH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4766585890363377 COC(C=O)C(C(CO)O)(O)O 0.5958911280252662 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 138.8115041357473 360.0;448.0;896.0;708.0;460.0 [2-(1,2-dihydroxyethoxy)-2-hydroxyethyl] acetate 88461799 InChI=1S/C6H12O6/c1-4(8)11-3-6(10)12-5(9)2-7/h5-7,9-10H,2-3H2,1H3 MUTFHDABJAFRDE-UHFFFAOYSA-N MUTFHDABJAFRDE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.4116060091725677 CC(=O)OCC(O)OC(CO)O 0.5950496178006006 0.0 -1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.98136559129512 708.0;1156.0;1168.0;720.0;1168.0 2,2-bis(hydroxymethyl)-4-methoxy-1,3-dioxolan-4-ol 89122052 InChI=1S/C6H12O6/c1-10-6(9)4-11-5(2-7,3-8)12-6/h7-9H,2-4H2,1H3 ZGYKMQHPTWYBAV-UHFFFAOYSA-N ZGYKMQHPTWYBAV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.6799452165484146 COC1(COC(O1)(CO)CO)O 0.5919993205743183 0.0 -2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.0056227238067 708.0;696.0;1044.0;448.0 2-[1,2-dihydroxy-3-(hydroxymethyl)cyclopropyl]ethane-1,1,2-triol 89708208 InChI=1S/C6H12O6/c7-1-2-3(8)6(2,12)4(9)5(10)11/h2-5,7-12H,1H2 GCFPHAIZTQXGHT-UHFFFAOYSA-N GCFPHAIZTQXGHT UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1C(C1(C(C(O)O)O)O)O)O 0.5910570835489197 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 123.71061442738795 448.0;708.0;708.0;808.0;708.0 4,5-dihydroxy-2-(hydroxymethoxy)pentanoic acid 21613505 InChI=1S/C6H12O6/c7-2-4(9)1-5(6(10)11)12-3-8/h4-5,7-9H,1-3H2,(H,10,11) MNPKUUPAUGGWTA-UHFFFAOYSA-N MNPKUUPAUGGWTA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5443195533079412 C(C(CO)O)C(C(=O)O)OCO 0.5906767290809949 0.0 -1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 143.7580597693775 448.0;460.0;908.0;506.0;494.0 (1-hydroperoxy-2,3-dihydroxypropyl) propanoate 88112408 InChI=1S/C6H12O6/c1-2-5(9)11-6(12-10)4(8)3-7/h4,6-8,10H,2-3H2,1H3 BCHYQUHUWVJGDA-UHFFFAOYSA-N BCHYQUHUWVJGDA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3235270688042777 CCC(=O)OC(C(CO)O)OO 0.5870769291253997 0.0 -1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.68604991801713 708.0;1156.0;696.0;1156.0 [5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 57185028 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2 MHLGBFDGUDRGQD-UHFFFAOYSA-N MHLGBFDGUDRGQD UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1C(OCC(O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.68604991801713 708.0;1156.0;696.0;1156.0 [(2R,5S)-5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351587 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2/t3-,4+ MHLGBFDGUDRGQD-ZXZARUISSA-N MHLGBFDGUDRGQD ZXZARUISSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1[C@@H](OC[C@H](O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.68604991801713 708.0;1156.0;696.0;1156.0 [(2R,5R)-5-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351590 InChI=1S/C6H12O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-10H,1-2H2/t3-,4-/m1/s1 MHLGBFDGUDRGQD-QWWZWVQMSA-N MHLGBFDGUDRGQD QWWZWVQMSA 2 C6H12O6 180.063388 4 5 1.6884768099879763 C1[C@@H](OC[C@@H](O1)C(O)O)C(O)O 0.5824524551267309 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 119.936250257905 696.0;896.0;448.0;696.0;896.0 2,3,5-trihydroxy-3-(hydroxymethyl)pentanoic acid 139473882 InChI=1S/C6H12O6/c7-2-1-6(12,3-8)4(9)5(10)11/h4,7-9,12H,1-3H2,(H,10,11) BOIHGCDOVPUSJX-UHFFFAOYSA-N BOIHGCDOVPUSJX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.528364356898832 C(CO)C(CO)(C(C(=O)O)O)O 0.5792256880609683 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 123.16347329620481 448.0;708.0;696.0;460.0 (3S)-2-[(1R)-1,2-dihydroxyethoxy]-3,4-dihydroxybutanal 88533110 InChI=1S/C6H12O6/c7-1-4(10)5(2-8)12-6(11)3-9/h2,4-7,9-11H,1,3H2/t4-,5?,6+/m0/s1 HHNBYTVTYGZYAJ-NOWQFEBASA-N HHNBYTVTYGZYAJ NOWQFEBASA 2 C6H12O6 180.063388 4 5 1.4857825407676164 C([C@@H](C(C=O)O[C@H](CO)O)O)O 0.5771620857310771 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.64378611139907 448.0;720.0;708.0;360.0;708.0 2,3-dihydroxypropyl 2-hydroxyethyl carbonate 89386281 InChI=1S/C6H12O6/c7-1-2-11-6(10)12-4-5(9)3-8/h5,7-9H,1-4H2 ZUDFPKWLRCPYAY-UHFFFAOYSA-N ZUDFPKWLRCPYAY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2479530355604254 C(COC(=O)OCC(CO)O)O 0.5751827379554201 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028944 696.0;1144.0;1044.0;696.0 1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 67889344 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2 ZYLQSHSELIILKU-UHFFFAOYSA-N ZYLQSHSELIILKU UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1C(C(C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028944 696.0;1144.0;1044.0;696.0 (3R)-1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 70671709 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2/t2?,3-,4?,6?/m1/s1 ZYLQSHSELIILKU-WAYBQBKNSA-N ZYLQSHSELIILKU WAYBQBKNSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1[C@H](C(C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 100.63388052028944 696.0;1144.0;1044.0;696.0 (2S,3R)-1-(dihydroxymethyl)-4-(hydroxymethyl)cyclobutane-1,2,3-triol 89159791 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)6(2,12)5(10)11/h2-5,7-12H,1H2/t2?,3-,4+,6?/m1/s1 ZYLQSHSELIILKU-GBBFVISNSA-N ZYLQSHSELIILKU GBBFVISNSA 2 C6H12O6 180.063388 4 5 1.6853917600098376 C(C1[C@H]([C@@H](C1(C(O)O)O)O)O)O 0.5709772221408755 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2S,3R,4R,5R)-cyclohexane-1,1,2,3,4,5-hexol 18600751 InChI=1S/C6H12O6/c7-2-1-6(11,12)5(10)4(9)3(2)8/h2-5,7-12H,1H2/t2-,3-,4-,5+/m1/s1 XLBBVJOJGOPZNJ-AIHAYLRMSA-N XLBBVJOJGOPZNJ AIHAYLRMSA 2 C6H12O6 180.063388 4 5 1.621876517020973 C1[C@H]([C@H]([C@H]([C@@H](C1(O)O)O)O)O)O 0.5687496402378376 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 (2R,3R)-cyclohexane-1,1,2,3,4,6-hexol 53879198 InChI=1S/C6H12O6/c7-2-1-3(8)6(11,12)5(10)4(2)9/h2-5,7-12H,1H2/t2?,3?,4-,5-/m1/s1 HIOPBKVRBJXKLJ-UWQBAILRSA-N HIOPBKVRBJXKLJ UWQBAILRSA 2 C6H12O6 180.063388 4 5 1.621876517020973 C1C([C@H]([C@H](C(C1O)(O)O)O)O)O 0.5687496402378376 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.64378611139907 448.0;720.0;708.0;360.0;708.0 1-(2,3-dihydroxypropoxy)-1,1-dihydroxypropan-2-one 88063761 InChI=1S/C6H12O6/c1-4(8)6(10,11)12-3-5(9)2-7/h5,7,9-11H,2-3H2,1H3 ZUFZNMSRWCMVEN-UHFFFAOYSA-N ZUFZNMSRWCMVEN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2146020980619852 CC(=O)C(O)(O)OCC(CO)O 0.5681508001115463 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.48492955781325 460.0;708.0;720.0;348.0;720.0 2-hydroxyethyl 2-hydroxy-2-(2-hydroxyethoxy)acetate 21292407 InChI=1S/C6H12O6/c7-1-3-11-5(9)6(10)12-4-2-8/h5,7-9H,1-4H2 PEBNOWIXQAJUHT-UHFFFAOYSA-N PEBNOWIXQAJUHT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1962605903751422 C(COC(C(=O)OCCO)O)O 0.5660857831883341 0.0 -1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.37689035619093 708.0;954.0;942.0;708.0;954.0 6-methylperoxyoxane-2,3,5-triol 89127286 InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3 NNOJKHRTOQFTPA-UHFFFAOYSA-N NNOJKHRTOQFTPA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.5027227838885526 COOC1C(CC(C(O1)O)O)O 0.5640503766514986 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 115.37689035619093 708.0;954.0;942.0;708.0;954.0 (3S)-6-methylperoxyoxane-2,3,5-triol 89127293 InChI=1S/C6H12O6/c1-10-12-6-4(8)2-3(7)5(9)11-6/h3-9H,2H2,1H3/t3-,4?,5?,6?/m0/s1 NNOJKHRTOQFTPA-ALMVMMGASA-N NNOJKHRTOQFTPA ALMVMMGASA 2 C6H12O6 180.063388 5 5 1.5027227838885526 COOC1C(C[C@@H](C(O1)O)O)O 0.5640503766514986 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 140.94422934359278 708.0;720.0;448.0;360.0;908.0 2-(1,3-dihydroxypropan-2-yloxy)ethyl hydrogen carbonate 87539876 InChI=1S/C6H12O6/c7-3-5(4-8)11-1-2-12-6(9)10/h5,7-8H,1-4H2,(H,9,10) IRNLMRKLOFRNCQ-UHFFFAOYSA-N IRNLMRKLOFRNCQ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2418284201737768 C(COC(=O)O)OC(CO)CO 0.5638221289476903 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 100.79185963395958 348.0;896.0;696.0;908.0 2,3,3,4,6-pentahydroxyhexanal 59760382 InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h3-5,7,9-12H,1-2H2 DOXLWTVYGBKSIJ-UHFFFAOYSA-N DOXLWTVYGBKSIJ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5995011453089945 C(CO)C(C(C(C=O)O)(O)O)O 0.5532059479237176 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl 2,3-dihydroxy-4-methylperoxybutanoate 53871169 InChI=1S/C6H12O6/c1-10-6(9)5(8)4(7)3-12-11-2/h4-5,7-8H,3H2,1-2H3 HDFUOTIINXQMFL-UHFFFAOYSA-N HDFUOTIINXQMFL UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.096607422693142 COC(=O)C(C(COOC)O)O 0.5527152499987373 0.0 -1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 127268 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2 BLPOWCHYQBILIK-UHFFFAOYSA-N BLPOWCHYQBILIK UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C(C(C(CO)(C(C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 (2S,3R,4R)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 87075755 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6+/m1/s1 BLPOWCHYQBILIK-PBXRRBTRSA-N BLPOWCHYQBILIK PBXRRBTRSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C([C@H]([C@](CO)([C@@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 (2S,3S,4R)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 117847112 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m1/s1 BLPOWCHYQBILIK-HSUXUTPPSA-N BLPOWCHYQBILIK HSUXUTPPSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C([C@H]([C@@](CO)([C@@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 (2R,3R,4S)-2,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentanal 129846744 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m0/s1 BLPOWCHYQBILIK-ZLUOBGJFSA-N BLPOWCHYQBILIK ZLUOBGJFSA 2 C6H12O6 180.063388 3 5 1.6493355280796975 C([C@@H]([C@](CO)([C@H](C=O)O)O)O)O 0.5527143640595991 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 98.19296207202886 348.0;696.0;808.0;908.0 (4S,5R)-1,3,3,4,5-pentahydroxyhexan-2-one 91119676 InChI=1S/C6H12O6/c1-3(8)5(10)6(11,12)4(9)2-7/h3,5,7-8,10-12H,2H2,1H3/t3-,5+/m1/s1 KYPGFQWSSJSNGV-WUJLRWPWSA-N KYPGFQWSSJSNGV WUJLRWPWSA 2 C6H12O6 180.063388 4 5 1.6178964716983828 C[C@H]([C@@H](C(C(=O)CO)(O)O)O)O 0.5515161546507084 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.37908055778914 448.0;740.0;942.0;640.0;740.0 3-(tetraoxepan-5-yl)propane-1,2-diol 140198285 InChI=1S/C6H12O6/c7-4-5(8)3-6-1-2-9-11-12-10-6/h5-8H,1-4H2 BXIIGXZOJFZLJN-UHFFFAOYSA-N BXIIGXZOJFZLJN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3180049779631553 C1COOOOC1CC(CO)O 0.5508190716217721 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 145.64378611139907 448.0;720.0;708.0;360.0;708.0 1,1-dihydroxypropyl 2,3-dihydroxypropanoate 141334939 InChI=1S/C6H12O6/c1-2-6(10,11)12-5(9)4(8)3-7/h4,7-8,10-11H,2-3H2,1H3 HCPRSGHFYYACAA-UHFFFAOYSA-N HCPRSGHFYYACAA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1280844392435114 CCC(O)(O)OC(=O)C(CO)O 0.549908830174796 0.0 -1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 [6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 57024486 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2 KQWHSDKHOQDDHW-UHFFFAOYSA-N KQWHSDKHOQDDHW UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1C(OC(CO1)C(O)O)C(O)O 0.5483965766455958 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 [(2R,6S)-6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351588 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2/t3-,4+ KQWHSDKHOQDDHW-ZXZARUISSA-N KQWHSDKHOQDDHW ZXZARUISSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1[C@@H](O[C@@H](CO1)C(O)O)C(O)O 0.5483965766455958 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 104.87378146027324 708.0;1156.0;720.0;1156.0 [(2R,6R)-6-(dihydroxymethyl)-1,4-dioxan-2-yl]methanediol 140351589 InChI=1S/C6H12O6/c7-5(8)3-1-11-2-4(12-3)6(9)10/h3-10H,1-2H2/t3-,4-/m1/s1 KQWHSDKHOQDDHW-QWWZWVQMSA-N KQWHSDKHOQDDHW QWWZWVQMSA 2 C6H12O6 180.063388 4 5 1.5352114165343465 C1[C@@H](O[C@H](CO1)C(O)O)C(O)O 0.5483965766455958 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 101.673134723418 348.0;696.0;696.0;908.0 1,3,3,4,6-pentahydroxyhexan-2-one 91546410 InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h4,7-9,11-12H,1-3H2 QUWKMMMGTDQMDH-UHFFFAOYSA-N QUWKMMMGTDQMDH UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.558849947464521 C(CO)C(C(C(=O)CO)(O)O)O 0.5465229905414675 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 146.29721682167173 448.0;708.0;896.0;348.0;696.0 1,1,1,4,5-pentahydroxy-2-methylpentan-3-one 140974117 InChI=1S/C6H12O6/c1-3(6(10,11)12)5(9)4(8)2-7/h3-4,7-8,10-12H,2H2,1H3 CLANAPVZGMVPGG-UHFFFAOYSA-N CLANAPVZGMVPGG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0885883172254993 CC(C(=O)C(CO)O)C(O)(O)O 0.5429812382594473 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 53758948 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2 DGMRXHQLISIJSG-UHFFFAOYSA-N DGMRXHQLISIJSG UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.6000058527662613 C(C(C(CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 (3S,4R)-1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 53758950 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2/t4-,6+/m1/s1 DGMRXHQLISIJSG-XINAWCOVSA-N DGMRXHQLISIJSG XINAWCOVSA 2 C6H12O6 180.063388 3 5 1.6000058527662613 C([C@H]([C@@](CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 95.6583669552358 348.0;696.0;708.0 (3R,4R)-1,3,4,5-tetrahydroxy-3-(hydroxymethyl)pentan-2-one 90973222 InChI=1S/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h4,7-10,12H,1-3H2/t4-,6-/m1/s1 DGMRXHQLISIJSG-INEUFUBQSA-N DGMRXHQLISIJSG INEUFUBQSA 2 C6H12O6 180.063388 3 5 1.6000058527662613 C([C@H]([C@](CO)(C(=O)CO)O)O)O 0.5423133607690983 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 155.40706928629893 360.0;694.0;460.0;348.0;460.0 2-[2-(2-hydroperoxyethoxy)ethoxy]acetic acid 23563852 InChI=1S/C6H12O6/c7-6(8)5-11-2-1-10-3-4-12-9/h9H,1-5H2,(H,7,8) DMAVVNFQYHHDII-UHFFFAOYSA-N DMAVVNFQYHHDII UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9690424581794956 C(COCC(=O)O)OCCOO 0.5372941159816725 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.69243894698712 696.0;448.0;708.0;708.0;448.0 ethyl 2,3,4,4-tetrahydroxybutanoate 141363261 InChI=1S/C6H12O6/c1-2-12-6(11)4(8)3(7)5(9)10/h3-5,7-10H,2H2,1H3 DBVDHMIJBPDHLB-UHFFFAOYSA-N DBVDHMIJBPDHLB UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1915513556698294 CCOC(=O)C(C(C(O)O)O)O 0.5355411150327881 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 (2S,3S,4R,5S)-2-methyloxane-2,3,4,5,6-pentol 141209818 InChI=1S/C6H12O6/c1-6(11)4(9)2(7)3(8)5(10)12-6/h2-5,7-11H,1H3/t2-,3+,4+,5?,6+/m1/s1 KGHQOVQECYJVDT-NURPGYHYSA-N KGHQOVQECYJVDT NURPGYHYSA 2 C6H12O6 180.063388 5 5 1.400927235923453 C[C@]1([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0.5355176722724488 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 131.48209141055028 448.0;942.0;942.0;494.0;740.0 1-(6-methyltetraoxepan-5-yl)ethane-1,2-diol 140145079 InChI=1S/C6H12O6/c1-4-3-9-11-12-10-6(4)5(8)2-7/h4-8H,2-3H2,1H3 MUHZTEQNAITOKE-UHFFFAOYSA-N MUHZTEQNAITOKE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1929955088038764 CC1COOOOC1C(CO)O 0.5332523237604286 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 120.9971876134011 708.0;908.0;460.0;708.0;696.0 1,3-dihydroxybutan-2-yl 2,2-dihydroxyacetate 138524962 InChI=1S/C6H12O6/c1-3(8)4(2-7)12-6(11)5(9)10/h3-5,7-10H,2H2,1H3 MSYKBKDKSZFWHZ-UHFFFAOYSA-N MSYKBKDKSZFWHZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2994669792169955 CC(C(CO)OC(=O)C(O)O)O 0.5332365731910006 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.87836708425112 808.0;896.0;448.0;808.0;708.0 hydroxymethyl 2,4-dihydroxy-3-(hydroxymethyl)butanoate 57080138 InChI=1S/C6H12O6/c7-1-4(2-8)5(10)6(11)12-3-9/h4-5,7-10H,1-3H2 IUMIMBWCPFLQKP-UHFFFAOYSA-N IUMIMBWCPFLQKP UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3357777912352982 C(C(CO)C(C(=O)OCO)O)O 0.5320676208818078 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.85415923614782 708.0;1156.0;1144.0;696.0;1168.0 2,5-dimethyl-1,4-dioxane-2,3,5,6-tetrol 68199372 InChI=1S/C6H12O6/c1-5(9)3(7)12-6(2,10)4(8)11-5/h3-4,7-10H,1-2H3 TUNORRMMGRVGKU-UHFFFAOYSA-N TUNORRMMGRVGKU UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3422715189520509 CC1(C(OC(C(O1)O)(C)O)O)O 0.5226719526636245 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 68386247 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4-,5?,6+/m1/s1 NQBSMYPCYYTVKG-LLXKQDMWSA-N NQBSMYPCYYTVKG LLXKQDMWSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 68386364 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4-,5?,6+/m1/s1 NQBSMYPCYYTVKG-HPOBVXKWSA-N NQBSMYPCYYTVKG HPOBVXKWSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4S,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 68386469 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5?,6-/m0/s1 NQBSMYPCYYTVKG-INCMMSETSA-N NQBSMYPCYYTVKG INCMMSETSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R,3R,4R,5S,6S)-6-methoxyoxane-2,3,4,5-tetrol 68387607 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1 NQBSMYPCYYTVKG-DVKNGEFBSA-N NQBSMYPCYYTVKG DVKNGEFBSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5S,6S)-6-methoxyoxane-2,3,4,5-tetrol 68387634 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5?,6+/m1/s1 NQBSMYPCYYTVKG-JPRIQSOUSA-N NQBSMYPCYYTVKG JPRIQSOUSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 6-methoxyoxane-2,3,4,5-tetrol 73921399 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3 NQBSMYPCYYTVKG-UHFFFAOYSA-N NQBSMYPCYYTVKG UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1C(C(C(C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2R)-6-methoxyoxane-2,3,4,5-tetrol 89213346 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2?,3?,4?,5-,6?/m1/s1 NQBSMYPCYYTVKG-ZZRYAAOLSA-N NQBSMYPCYYTVKG ZZRYAAOLSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1C(C(C([C@@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4S,6R)-6-methoxyoxane-2,3,4,5-tetrol 89292044 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4?,5?,6+/m0/s1 NQBSMYPCYYTVKG-FMLFCWGMSA-N NQBSMYPCYYTVKG FMLFCWGMSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@H]1C([C@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3S,4R,5S)-6-methoxyoxane-2,3,4,5-tetrol 118155526 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5?,6?/m1/s1 NQBSMYPCYYTVKG-SGFRWAOMSA-N NQBSMYPCYYTVKG SGFRWAOMSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5S)-6-methoxyoxane-2,3,4,5-tetrol 130760759 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5?,6?/m1/s1 NQBSMYPCYYTVKG-MNQXGKBZSA-N NQBSMYPCYYTVKG MNQXGKBZSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3S,4S,5R,6S)-6-methoxyoxane-2,3,4,5-tetrol 130784324 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1 NQBSMYPCYYTVKG-QYESYBIKSA-N NQBSMYPCYYTVKG QYESYBIKSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (3R,4R,5R)-6-methoxyoxane-2,3,4,5-tetrol 131018805 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3-,4-,5?,6?/m1/s1 NQBSMYPCYYTVKG-ZUTUPERLSA-N NQBSMYPCYYTVKG ZUTUPERLSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 COC1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0469231149056 696.0;1156.0;1156.0;696.0;1156.0 (2S,3R,4S,5R,6R)-6-methoxyoxane-2,3,4,5-tetrol 131040402 InChI=1S/C6H12O6/c1-11-6-4(9)2(7)3(8)5(10)12-6/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 NQBSMYPCYYTVKG-SXUWKVJYSA-N NQBSMYPCYYTVKG SXUWKVJYSA 2 C6H12O6 180.063388 5 5 1.3228528058910982 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O 0.5189905947055461 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 95.15186937249533 1056.0;1156.0;1156.0;696.0 cyclohexane-1,1,2,2,3,6-hexol 90964396 InChI=1S/C6H12O6/c7-3-1-2-4(8)6(11,12)5(3,9)10/h3-4,7-12H,1-2H2 OGBQRBGPPMJIKQ-UHFFFAOYSA-N OGBQRBGPPMJIKQ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.461309229574138 C1CC(C(C(C1O)(O)O)(O)O)O 0.5119844041992263 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 158.29458322699148 360.0;460.0;708.0;360.0;460.0 hydroxymethoxymethoxymethoxymethyl acetate 58099113 InChI=1S/C6H12O6/c1-6(8)12-5-11-4-10-3-9-2-7/h7H,2-5H2,1H3 DJLYLBWHRIRUSO-UHFFFAOYSA-N DJLYLBWHRIRUSO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8154182587112512 CC(=O)OCOCOCOCO 0.5110897249735664 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 149.90367681408895 360.0;720.0;460.0;360.0;720.0 2-(methoxymethoxymethoxymethoxy)acetic acid 87298248 InChI=1S/C6H12O6/c1-9-3-11-5-12-4-10-2-6(7)8/h2-5H2,1H3,(H,7,8) GWPOUMTVRVWHOO-UHFFFAOYSA-N GWPOUMTVRVWHOO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8980115251582699 COCOCOCOCC(=O)O 0.5105259232654293 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 142.5165408022832 708.0;694.0;708.0;348.0;708.0 4-hydroperoxy-2,3-dimethoxybutanoic acid 20695321 InChI=1S/C6H12O6/c1-10-4(3-12-9)5(11-2)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8) ZUCRWCIDQOZKRO-UHFFFAOYSA-N ZUCRWCIDQOZKRO UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9681619263471185 COC(COO)C(C(=O)O)OC 0.5094892583404342 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.62779812046129 448.0;1156.0;1168.0;708.0;708.0 (2S,3R,4R)-5-[hydroxy(methoxy)methyl]oxolane-2,3,4-triol 68387624 InChI=1S/C6H12O6/c1-11-6(10)4-2(7)3(8)5(9)12-4/h2-10H,1H3/t2-,3-,4?,5+,6?/m1/s1 KPJUAZXTZHRPOH-MXPGDBPBSA-N KPJUAZXTZHRPOH MXPGDBPBSA 2 C6H12O6 180.063388 5 5 1.1806350865768023 COC(C1[C@@H]([C@H]([C@H](O1)O)O)O)O 0.505247202002604 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 143.3890805833308 708.0;460.0;360.0;448.0 3,3,3-trihydroxypropyl 3-hydroxypropanoate 134316589 InChI=1S/C6H12O6/c7-3-1-5(8)12-4-2-6(9,10)11/h7,9-11H,1-4H2 XGVITPQFHBUUGY-UHFFFAOYSA-N XGVITPQFHBUUGY UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9296749777576269 C(CO)C(=O)OCCC(O)(O)O 0.5032439097081258 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H8O3-2H]-H- 147.37502221712785 348.0;708.0;896.0;348.0;908.0 (2S,3S,5S)-2,3,4,4,5-pentahydroxyhexanal 129696738 InChI=1S/C6H12O6/c1-3(8)6(11,12)5(10)4(9)2-7/h2-5,8-12H,1H3/t3-,4+,5-/m0/s1 PHONHPKAQBPKEJ-LMVFSUKVSA-N PHONHPKAQBPKEJ LMVFSUKVSA 2 C6H12O6 180.063388 5 5 0.8832387398282985 C[C@@H](C([C@H]([C@@H](C=O)O)O)(O)O)O 0.5019932427018339 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 150.05117115360903 348.0;708.0;708.0;348.0;708.0 methyl 2,3,4-trihydroxy-4-methoxybutanoate 122643727 InChI=1S/C6H12O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-5,7-9H,1-2H3 LZXSJBWWYIMIGH-UHFFFAOYSA-N LZXSJBWWYIMIGH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8557026610256996 COC(C(C(C(=O)OC)O)O)O 0.5019212562641412 0.0 -1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 148.3365919043349 696.0;708.0;448.0;348.0;448.0 2,2,6,6,6-pentahydroxyhexanal 143760957 InChI=1S/C6H12O6/c7-4-5(8,9)2-1-3-6(10,11)12/h4,8-12H,1-3H2 TUAIFYRMILMCNY-UHFFFAOYSA-N TUAIFYRMILMCNY UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8670089751224411 C(CC(C=O)(O)O)CC(O)(O)O 0.5006315048241549 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 148.17807275921436 708.0;708.0;448.0;348.0;448.0 1,1,6,6,6-pentahydroxyhexan-2-one 142535562 InChI=1S/C6H12O6/c7-4(5(8)9)2-1-3-6(10,11)12/h5,8-12H,1-3H2 DCSKTYSOFGCRKK-UHFFFAOYSA-N DCSKTYSOFGCRKK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8670089751224411 C(CC(=O)C(O)O)CC(O)(O)O 0.5002918622693961 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789079 696.0;1156.0;1168.0;1044.0;1156.0 (2S,4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 101244915 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5+/m1/s1 ALWGDPLQYRVWNW-MBMOQRBOSA-N ALWGDPLQYRVWNW MBMOQRBOSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C([C@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789079 696.0;1156.0;1168.0;1044.0;1156.0 (2R,4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 101244916 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5-/m1/s1 ALWGDPLQYRVWNW-SQOUGZDYSA-N ALWGDPLQYRVWNW SQOUGZDYSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C([C@@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789079 696.0;1156.0;1168.0;1044.0;1156.0 (2S,4R,5S)-6-methyloxane-2,3,3,4,5-pentol 129203155 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2?,3-,4-,5+/m1/s1 ALWGDPLQYRVWNW-TYNDYHEPSA-N ALWGDPLQYRVWNW TYNDYHEPSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 CC1[C@H]([C@H](C([C@H](O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.10100774789079 696.0;1156.0;1168.0;1044.0;1156.0 (4S,5S,6R)-6-methyloxane-2,3,3,4,5-pentol 130890681 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(10,11)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5?/m1/s1 ALWGDPLQYRVWNW-ZRMNMSDTSA-N ALWGDPLQYRVWNW ZRMNMSDTSA 2 C6H12O6 180.063388 5 5 1.3190762570783252 C[C@@H]1[C@H]([C@@H](C(C(O1)O)(O)O)O)O 0.4990268351943489 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 116.1323912711509 696.0;942.0;954.0;696.0;942.0 2-hydroperoxy-6-methyloxane-3,4,5-triol 19866396 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(11-2)12-10/h2-10H,1H3 LVFMFPXTCLAJNJ-UHFFFAOYSA-N LVFMFPXTCLAJNJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1850557294830357 CC1C(C(C(C(O1)OO)O)O)O 0.49869003408902207 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 111.2195556809739 720.0;1168.0;1156.0;708.0;1156.0 6-methyl-1,4-dioxepane-5,5,7,7-tetrol 89092406 InChI=1S/C6H12O6/c1-4-5(7,8)11-2-3-12-6(4,9)10/h4,7-10H,2-3H2,1H3 HAJAXFXQQMCTIV-UHFFFAOYSA-N HAJAXFXQQMCTIV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.2321194241132434 CC1C(OCCOC1(O)O)(O)O 0.49808703863755954 0.0 -2.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 133.65539681353863 348.0;448.0;908.0;708.0;896.0 2,5,5,6,6-pentahydroxyhexanal 143610812 InChI=1S/C6H12O6/c7-3-4(8)1-2-6(11,12)5(9)10/h3-5,8-12H,1-2H2 LVOMJMQJQBIRBR-UHFFFAOYSA-N LVOMJMQJQBIRBR UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9987441467476186 C(CC(C(O)O)(O)O)C(C=O)O 0.4969515655994773 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 137.82985356386354 708.0;448.0;694.0;494.0;720.0 ethyl 3,3-dihydroperoxybutanoate 117957089 InChI=1S/C6H12O6/c1-3-10-5(7)4-6(2,11-8)12-9/h8-9H,3-4H2,1-2H3 VFRKAQFWOBXSBN-UHFFFAOYSA-N VFRKAQFWOBXSBN UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9369466299113648 CCOC(=O)CC(C)(OO)OO 0.49286593418633584 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 6-methyloxane-2,2,3,4,5-pentol 516811 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3 FTASEZNPRCSEAW-UHFFFAOYSA-N FTASEZNPRCSEAW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 CC1C(C(C(C(O1)(O)O)O)O)O 0.48997169995932 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 (3R,4S,5S,6R)-6-methyloxane-2,2,3,4,5-pentol 53950108 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5-/m1/s1 FTASEZNPRCSEAW-SQOUGZDYSA-N FTASEZNPRCSEAW SQOUGZDYSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 C[C@@H]1[C@H]([C@@H]([C@H](C(O1)(O)O)O)O)O 0.48997169995932 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 (4R,5S)-6-methyloxane-2,2,3,4,5-pentol 129203154 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2?,3-,4-,5?/m1/s1 FTASEZNPRCSEAW-UUUZDELHSA-N FTASEZNPRCSEAW UUUZDELHSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 CC1[C@H]([C@H](C(C(O1)(O)O)O)O)O 0.48997169995932 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 (3S,5S)-6-methyloxane-2,2,3,4,5-pentol 129203156 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2?,3-,4?,5+/m1/s1 FTASEZNPRCSEAW-GCIZSJRBSA-N FTASEZNPRCSEAW GCIZSJRBSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 CC1[C@H](C([C@@H](C(O1)(O)O)O)O)O 0.48997169995932 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 (3R,4R,5R,6S)-6-methyloxane-2,2,3,4,5-pentol 141167128 InChI=1S/C6H12O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h2-5,7-11H,1H3/t2-,3-,4+,5+/m0/s1 FTASEZNPRCSEAW-QMKXCQHVSA-N FTASEZNPRCSEAW QMKXCQHVSA 2 C6H12O6 180.063388 5 5 1.1849126877794873 C[C@H]1[C@@H]([C@H]([C@H](C(O1)(O)O)O)O)O 0.48997169995932 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 93.9813258421448 696.0;708.0;696.0;908.0 (3S)-3,4-dihydroxy-2-(hydroxymethoxy)pentanoic acid 89275595 InChI=1S/C6H12O6/c1-3(8)4(9)5(6(10)11)12-2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3?,4-,5?/m0/s1 KYFRNICELYVKTL-QHWRUIEBSA-N KYFRNICELYVKTL QHWRUIEBSA 2 C6H12O6 180.063388 4 5 1.359144008825445 CC([C@@H](C(C(=O)O)OCO)O)O 0.48793519379361194 0.0 -1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 96.47791655567573 708.0;1156.0;1056.0;1168.0 (2S,3S,5R)-4-methoxyoxane-2,3,5,6-tetrol 130764689 InChI=1S/C6H12O6/c1-11-4-2(7)5(9)12-6(10)3(4)8/h2-10H,1H3/t2-,3+,4?,5-,6?/m0/s1 NYLVISLWXPMTSR-LWTURVONSA-N NYLVISLWXPMTSR LWTURVONSA 2 C6H12O6 180.063388 4 5 1.3228528058910982 COC1[C@@H]([C@H](OC([C@@H]1O)O)O)O 0.4856324968000213 0.0 -2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.17508935680549 696.0;1144.0;1168.0;708.0;708.0 2-(dihydroxymethyl)-5-methoxyoxolane-3,4-diol 89258995 InChI=1S/C6H12O6/c1-11-6-3(8)2(7)4(12-6)5(9)10/h2-10H,1H3 HNIYBIIEUFGCEF-UHFFFAOYSA-N HNIYBIIEUFGCEF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1240882199095728 COC1C(C(C(O1)C(O)O)O)O 0.48378411923072306 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 81.62374434022365 696.0;1156.0;1056.0;1156.0 cyclohexane-1,1,2,2,3,3-hexol 22138202 InChI=1S/C6H12O6/c7-4(8)2-1-3-5(9,10)6(4,11)12/h7-12H,1-3H2 FGFCSHCXBYAKOL-UHFFFAOYSA-N FGFCSHCXBYAKOL UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.448341278690904 C1CC(C(C(C1)(O)O)(O)O)(O)O 0.4802648410605801 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 119.2567552135331 448.0;1156.0;1156.0;720.0;708.0 2-(1,1-dihydroxyethyl)-4-methyl-1,3-dioxolane-4,5-diol 130127449 InChI=1S/C6H12O6/c1-5(8,9)4-11-3(7)6(2,10)12-4/h3-4,7-10H,1-2H3 VFYXVOMIJCLMID-UHFFFAOYSA-N VFYXVOMIJCLMID UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.061890487889986 CC1(C(OC(O1)C(C)(O)O)O)O 0.4794152902965655 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 133.56145372906067 348.0;448.0;908.0;708.0;908.0 5,6,6,6-tetrahydroxyhexanoic acid 91503408 InChI=1S/C6H12O6/c7-4(6(10,11)12)2-1-3-5(8)9/h4,7,10-12H,1-3H2,(H,8,9) BPUFDYNXSSWNQW-UHFFFAOYSA-N BPUFDYNXSSWNQW UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9155534413357482 C(CC(C(O)(O)O)O)CC(=O)O 0.4792097909643135 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H- 105.51858160363807 708.0;696.0;694.0;708.0 (4S,5R)-5,6-dihydroperoxyhex-2-ene-3,4-diol 88114303 InChI=1S/C6H12O6/c1-2-4(7)6(8)5(12-10)3-11-9/h2,5-10H,3H2,1H3/t5-,6-/m1/s1 WCAZOPYTXXJZHT-PHDIDXHHSA-N WCAZOPYTXXJZHT PHDIDXHHSA 2 C6H12O6 180.063388 4 5 1.1991253509443875 CC=C([C@H]([C@@H](COO)OO)O)O 0.4789154577714101 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 118.08947363749961 808.0;896.0;448.0;708.0;908.0 (3-hydroxy-2,2-dimethoxypropyl) hydrogen carbonate 129865451 InChI=1S/C6H12O6/c1-10-6(3-7,11-2)4-12-5(8)9/h7H,3-4H2,1-2H3,(H,8,9) SSNJVIZGABHLNZ-UHFFFAOYSA-N SSNJVIZGABHLNZ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0378354356346176 COC(CO)(COC(=O)O)OC 0.471842346600727 0.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H8O3-2H]-H- 67.20947274280573 808.0;896.0;448.0;896.0 2,4-dihydroxy-3,3-bis(hydroxymethyl)butanoic acid 141447288 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4(10)5(11)12/h4,7-10H,1-3H2,(H,11,12) WEATZUZACWAYBT-UHFFFAOYSA-N WEATZUZACWAYBT UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.5548578185030075 C(C(CO)(CO)C(C(=O)O)O)O 0.4718395437995291 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 124.9535401495749 460.0;720.0;460.0;808.0;708.0 2-(2-hydroxyethoxy)ethyl hydroxymethyl carbonate 123198328 InChI=1S/C6H12O6/c7-1-2-10-3-4-11-6(9)12-5-8/h7-8H,1-5H2 RBRGQKCJGNGQNJ-UHFFFAOYSA-N RBRGQKCJGNGQNJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9596311942518988 C(COCCOC(=O)OCO)O 0.4700601583952787 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434713 696.0;1144.0;1156.0;1056.0;1144.0 (2S,3S,4S,5R)-2-(dihydroxymethyl)-5-methyloxolane-2,3,4-triol 130904523 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(11,12-2)5(9)10/h2-5,7-11H,1H3/t2-,3-,4+,6+/m1/s1 IIZCPCRWWBVJBE-DFWBMZDPSA-N IIZCPCRWWBVJBE DFWBMZDPSA 2 C6H12O6 180.063388 5 5 1.1768935283053998 C[C@@H]1[C@H]([C@@H]([C@](O1)(C(O)O)O)O)O 0.4689899457951483 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434713 696.0;1144.0;1156.0;1056.0;1144.0 2-(dihydroxymethyl)-5-methyloxolane-2,3,4-triol 133676188 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(11,12-2)5(9)10/h2-5,7-11H,1H3 IIZCPCRWWBVJBE-UHFFFAOYSA-N IIZCPCRWWBVJBE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1768935283053998 CC1C(C(C(O1)(C(O)O)O)O)O 0.4689899457951483 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 81.62374434022364 696.0;1156.0;1056.0;1156.0 cyclohexane-1,1,2,2,4,4-hexol 129724479 InChI=1S/C6H12O6/c7-4(8)1-2-5(9,10)6(11,12)3-4/h7-12H,1-3H2 NSEKAGYGVMEHAO-UHFFFAOYSA-N NSEKAGYGVMEHAO UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.3878208296361914 C1CC(C(CC1(O)O)(O)O)(O)O 0.4675042991401027 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9517840633895 708.0;1156.0;1180.0;720.0;1168.0 3,5-dimethoxy-1,4-dioxane-2,6-diol 130143708 InChI=1S/C6H12O6/c1-9-5-3(7)11-4(8)6(10-2)12-5/h3-8H,1-2H3 KRFOMXWVGPRINK-UHFFFAOYSA-N KRFOMXWVGPRINK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0879306497551016 COC1C(OC(C(O1)OC)O)O 0.4671115730699912 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.9517840633895 708.0;1156.0;1180.0;720.0;1168.0 (2R,3R,5R,6S)-3,5-dimethoxy-1,4-dioxane-2,6-diol 130945484 InChI=1S/C6H12O6/c1-9-5-3(7)11-4(8)6(10-2)12-5/h3-8H,1-2H3/t3-,4+,5-,6-/m1/s1 KRFOMXWVGPRINK-JGWLITMVSA-N KRFOMXWVGPRINK JGWLITMVSA 2 C6H12O6 180.063388 5 5 1.0879306497551016 CO[C@H]1[C@@H](O[C@@H]([C@@H](O1)OC)O)O 0.4671115730699912 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 127.89620468521481 348.0;696.0;896.0;696.0;896.0 5-hydroxy-3-(trihydroxymethyl)pentanoic acid 54369622 InChI=1S/C6H12O6/c7-2-1-4(3-5(8)9)6(10,11)12/h4,7,10-12H,1-3H2,(H,8,9) USFMNTXSUSRVMK-UHFFFAOYSA-N USFMNTXSUSRVMK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9032630698766242 C(CO)C(CC(=O)O)C(O)(O)O 0.46448006330573827 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 110.5393928061601 708.0;1168.0;1156.0;854.0;708.0 4-hydroperoxy-5-(1-hydroxyethyl)oxolane-2,3-diol 89568691 InChI=1S/C6H12O6/c1-2(7)4-5(12-10)3(8)6(9)11-4/h2-10H,1H3 CNFNVQHKZFDANK-UHFFFAOYSA-N CNFNVQHKZFDANK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0715160971646074 CC(C1C(C(C(O1)O)O)OO)O 0.46276702944408044 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 134.11974569898237 460.0;908.0;506.0;494.0;720.0 2,2-bis(ethylperoxy)acetic acid 17924082 InChI=1S/C6H12O6/c1-3-9-11-6(5(7)8)12-10-4-2/h6H,3-4H2,1-2H3,(H,7,8) QAVGOHPLBVKTOT-UHFFFAOYSA-N QAVGOHPLBVKTOT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7900784908874331 CCOOC(C(=O)O)OOCC 0.45394999583990114 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.88272582885729 696.0;896.0;696.0;796.0;696.0 1,1,1,3,3-pentahydroxyhexan-2-one 129889626 InChI=1S/C6H12O6/c1-2-3-5(8,9)4(7)6(10,11)12/h8-12H,2-3H2,1H3 UANWQOQWTDZBJX-UHFFFAOYSA-N UANWQOQWTDZBJX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9571691410638391 CCCC(C(=O)C(O)(O)O)(O)O 0.45224854443587825 0.0 -2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.07741660743316 696.0;1156.0;1144.0;696.0;1156.0 2-methylcyclopentane-1,1,2,3,4,5-hexol 129726217 InChI=1S/C6H12O6/c1-5(10)3(8)2(7)4(9)6(5,11)12/h2-4,7-12H,1H3 ZONZGBXFCUKVFF-UHFFFAOYSA-N ZONZGBXFCUKVFF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0036750778072596 CC1(C(C(C(C1(O)O)O)O)O)O 0.4517583331429735 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H7O3-H]-H- 64.6713029390813 696.0;896.0;448.0 4,4,5,5,6-pentahydroxyhexanal 142460717 InChI=1S/C6H12O6/c7-3-1-2-5(9,10)6(11,12)4-8/h3,8-12H,1-2,4H2 COHDBDVUGOFGEC-UHFFFAOYSA-N COHDBDVUGOFGEC UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.4829706997377299 C(CC(C(CO)(O)O)(O)O)C=O 0.45124410258442116 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 133.57611615401453 348.0;708.0;896.0;594.0;694.0 3-hydroperoxy-2,4,5-trihydroxyhexanal 89229841 InChI=1S/C6H12O6/c1-3(8)5(10)6(12-11)4(9)2-7/h2-6,8-11H,1H3 YMMNIGZPCOFNHH-UHFFFAOYSA-N YMMNIGZPCOFNHH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 CC(C(C(C(C=O)O)OO)O)O 0.44930912472603163 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.08658372982373 292.0;1168.0;954.0;506.0;954.0 3,3,6-trimethyl-1,2,4,5,7,8-hexaoxonane 142535581 InChI=1S/C6H12O6/c1-5-9-7-4-8-11-6(2,3)12-10-5/h5H,4H2,1-3H3 UTVXLZQYNUCTEJ-UHFFFAOYSA-N UTVXLZQYNUCTEJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7574089242733741 CC1OOCOOC(OO1)(C)C 0.44270547727320875 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 143.430485391782 360.0;920.0;460.0;360.0;1203.0 methoxymethoxymethoxymethyl methyl carbonate 59090284 InChI=1S/C6H12O6/c1-8-3-10-4-11-5-12-6(7)9-2/h3-5H2,1-2H3 ARUYCHYHKXERKV-UHFFFAOYSA-N ARUYCHYHKXERKV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.6388050995113274 COCOCOCOC(=O)OC 0.44200364573200834 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 130.0127396141761 594.0;708.0;448.0;594.0;708.0 (2R,3S,4S,5R)-2-hydroperoxy-3,4,5-trihydroxyhexanal 57036001 InChI=1S/C6H12O6/c1-3(8)5(9)6(10)4(2-7)12-11/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 PLNAMFRWXACKBF-DPYQTVNSSA-N PLNAMFRWXACKBF DPYQTVNSSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 C[C@H]([C@@H]([C@@H]([C@H](C=O)OO)O)O)O 0.4416742468654586 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 130.0127396141761 594.0;708.0;448.0;594.0;708.0 (2S,3R,4R,5S)-2-hydroperoxy-3,4,5-trihydroxyhexanal 142631242 InChI=1S/C6H12O6/c1-3(8)5(9)6(10)4(2-7)12-11/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 PLNAMFRWXACKBF-KCDKBNATSA-N PLNAMFRWXACKBF KCDKBNATSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 C[C@@H]([C@H]([C@H]([C@@H](C=O)OO)O)O)O 0.4416742468654586 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 75.42564438091335 708.0;1044.0;1168.0 (3S,5S,6S)-6-methyloxane-2,3,4,4,5-pentol 129811509 InChI=1S/C6H12O6/c1-2-3(7)6(10,11)4(8)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4-,5?/m0/s1 GVFQZYLJHXQILA-OWMBCFKOSA-N GVFQZYLJHXQILA OWMBCFKOSA 2 C6H12O6 180.063388 3 5 1.3190762570783252 C[C@H]1[C@@H](C([C@H](C(O1)O)O)(O)O)O 0.4397297003865212 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.57967838624063 460.0;908.0;708.0;720.0 2-(2-hydroxyethoxy)-2,2-dimethoxyacetic acid 139697801 InChI=1S/C6H12O6/c1-10-6(11-2,5(8)9)12-4-3-7/h7H,3-4H2,1-2H3,(H,8,9) LNJYTKZEGDOGPQ-UHFFFAOYSA-N LNJYTKZEGDOGPQ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.898340395491085 COC(C(=O)O)(OC)OCCO 0.4370527879490099 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.49289198318655 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141276162 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4+,5+,6-/m0/s1 WHFUEBHPTPSPKN-KCDKBNATSA-N WHFUEBHPTPSPKN KCDKBNATSA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@@H]([C@H]([C@H]([C@@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.49289198318655 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141341109 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4+,5+,6-/m1/s1 WHFUEBHPTPSPKN-DPYQTVNSSA-N WHFUEBHPTPSPKN DPYQTVNSSA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@H]([C@@H]([C@@H]([C@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.49289198318655 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141746789 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4-,5-,6-/m0/s1 WHFUEBHPTPSPKN-BXKVDMCESA-N WHFUEBHPTPSPKN BXKVDMCESA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@@H]([C@@H]([C@H]([C@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 133.95288025556 494.0;694.0;694.0;494.0;858.0 6-hydroperoxyperoxyperoxyhex-2-ene 89291997 InChI=1S/C6H12O6/c1-2-3-4-5-6-8-10-12-11-9-7/h2-3,7H,4-6H2,1H3 ZNQPIZUDFLSBQT-UHFFFAOYSA-N ZNQPIZUDFLSBQT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7066533557537737 CC=CCCCOOOOOO 0.4360025492662272 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 104.51348907094875 360.0;460.0;708.0;696.0 1,1,1-trihydroxybutan-2-yl 2-hydroxyacetate 141478231 InChI=1S/C6H12O6/c1-2-4(6(9,10)11)12-5(8)3-7/h4,7,9-11H,2-3H2,1H3 ITHLUGQLSZZGGP-UHFFFAOYSA-N ITHLUGQLSZZGGP UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9733513368780998 CCC(C(O)(O)O)OC(=O)CO 0.4291582258013008 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 75.42139028845573 696.0;1056.0;1156.0 cyclohexane-1,1,3,3,5,5-hexol 129724221 InChI=1S/C6H12O6/c7-4(8)1-5(9,10)3-6(11,12)2-4/h7-12H,1-3H2 BXXOBAWXWTVXNB-UHFFFAOYSA-N BXXOBAWXWTVXNB UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.259547256841328 C1C(CC(CC1(O)O)(O)O)(O)O 0.42716908745532567 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 135.87008370244718 460.0;1203.0;720.0;360.0;1203.0 methoxymethoxymethyl methoxymethyl carbonate 118697619 InChI=1S/C6H12O6/c1-8-3-10-5-12-6(7)11-4-9-2/h3-5H2,1-2H3 PWBQNJYFVHWKOA-UHFFFAOYSA-N PWBQNJYFVHWKOA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.6388050995113274 COCOCOC(=O)OCOC 0.4258047560470134 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647463 808.0;448.0;696.0 2,2,3,3,4-pentahydroxyhexanal 87319733 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3 ISZWPWMNDCASGD-UHFFFAOYSA-N ISZWPWMNDCASGD UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.2005379394715 CCC(C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647463 808.0;448.0;696.0 (4R)-2,2,3,3,4-pentahydroxyhexanal 87408196 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3/t4-/m1/s1 ISZWPWMNDCASGD-SCSAIBSYSA-N ISZWPWMNDCASGD SCSAIBSYSA 2 C6H12O6 180.063388 3 5 1.2005379394715 CC[C@H](C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647463 808.0;448.0;696.0 (4S)-2,2,3,3,4-pentahydroxyhexanal 87408616 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3/t4-/m0/s1 ISZWPWMNDCASGD-BYPYZUCNSA-N ISZWPWMNDCASGD BYPYZUCNSA 2 C6H12O6 180.063388 3 5 1.2005379394715 CC[C@@H](C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H- 92.92761880052106 842.0;942.0;696.0 1,4-dihydroperoxycyclohexane-1,4-diol 15654077 InChI=1S/C6H12O6/c7-5(11-9)1-2-6(8,12-10)4-3-5/h7-10H,1-4H2 WIEZPBWPZXXZBM-UHFFFAOYSA-N WIEZPBWPZXXZBM UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.0463844094695545 C1CC(CCC1(O)OO)(O)OO 0.419733169822771 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H7O3-H]-H- 66.06468490191719 808.0;896.0;448.0;1060.0 3,3-bis(hydroxymethyl)but-1-ene-1,1,2,4-tetrol 88176210 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4(10)5(11)12/h7-12H,1-3H2 JQHUIJKUMLODED-UHFFFAOYSA-N JQHUIJKUMLODED UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.2757365092565438 C(C(CO)(CO)C(=C(O)O)O)O 0.4105348956503103 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 116.29140980026618 494.0;942.0;694.0;842.0;942.0 2-hydroperoxyperoxyperoxyethylcyclobutane 59140659 InChI=1S/C6H12O6/c7-9-11-12-10-8-5-4-6-2-1-3-6/h6-7H,1-5H2 KQGHNSXDPVGJQF-UHFFFAOYSA-N KQGHNSXDPVGJQF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7518008981071251 C1CC(C1)CCOOOOOO 0.4076803596971639 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.07765754204894 842.0;942.0;942.0;842.0;942.0 hydroperoxyperoxyperoxycyclohexane 18339942 InChI=1S/C6H12O6/c7-9-11-12-10-8-6-4-2-1-3-5-6/h6-7H,1-5H2 KGKPZXMEPXKEJQ-UHFFFAOYSA-N KGKPZXMEPXKEJQ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8069961174024165 C1CCC(CC1)OOOOOO 0.4060045306415919 0.0 1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 124.95354014957493 460.0;720.0;460.0;808.0;708.0 2-(2-hydroxyethoxy)ethyl hydroxymethyl carbonate 123198328 InChI=1S/C6H12O6/c7-1-2-10-3-4-11-6(9)12-5-8/h7-8H,1-5H2 RBRGQKCJGNGQNJ-UHFFFAOYSA-N RBRGQKCJGNGQNJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9596311942518988 C(COCCOC(=O)OCO)O 0.4700601583952787 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434714 696.0;1144.0;1156.0;1056.0;1144.0 (2S,3S,4S,5R)-2-(dihydroxymethyl)-5-methyloxolane-2,3,4-triol 130904523 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(11,12-2)5(9)10/h2-5,7-11H,1H3/t2-,3-,4+,6+/m1/s1 IIZCPCRWWBVJBE-DFWBMZDPSA-N IIZCPCRWWBVJBE DFWBMZDPSA 2 C6H12O6 180.063388 5 5 1.1768935283053998 C[C@@H]1[C@H]([C@@H]([C@](O1)(C(O)O)O)O)O 0.4689899457951483 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 103.07388243434714 696.0;1144.0;1156.0;1056.0;1144.0 2-(dihydroxymethyl)-5-methyloxolane-2,3,4-triol 133676188 InChI=1S/C6H12O6/c1-2-3(7)4(8)6(11,12-2)5(9)10/h2-5,7-11H,1H3 IIZCPCRWWBVJBE-UHFFFAOYSA-N IIZCPCRWWBVJBE UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.1768935283053998 CC1C(C(C(O1)(C(O)O)O)O)O 0.4689899457951483 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 81.62374434022365 696.0;1156.0;1056.0;1156.0 cyclohexane-1,1,2,2,4,4-hexol 129724479 InChI=1S/C6H12O6/c7-4(8)1-2-5(9,10)6(11,12)3-4/h7-12H,1-3H2 NSEKAGYGVMEHAO-UHFFFAOYSA-N NSEKAGYGVMEHAO UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.3878208296361914 C1CC(C(CC1(O)O)(O)O)(O)O 0.4675042991401027 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.95178406338952 708.0;1156.0;1180.0;720.0;1168.0 3,5-dimethoxy-1,4-dioxane-2,6-diol 130143708 InChI=1S/C6H12O6/c1-9-5-3(7)11-4(8)6(10-2)12-5/h3-8H,1-2H3 KRFOMXWVGPRINK-UHFFFAOYSA-N KRFOMXWVGPRINK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0879306497551016 COC1C(OC(C(O1)OC)O)O 0.4671115730699912 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.95178406338952 708.0;1156.0;1180.0;720.0;1168.0 (2R,3R,5R,6S)-3,5-dimethoxy-1,4-dioxane-2,6-diol 130945484 InChI=1S/C6H12O6/c1-9-5-3(7)11-4(8)6(10-2)12-5/h3-8H,1-2H3/t3-,4+,5-,6-/m1/s1 KRFOMXWVGPRINK-JGWLITMVSA-N KRFOMXWVGPRINK JGWLITMVSA 2 C6H12O6 180.063388 5 5 1.0879306497551016 CO[C@H]1[C@@H](O[C@@H]([C@@H](O1)OC)O)O 0.4671115730699912 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 127.89620468521483 348.0;696.0;896.0;696.0;896.0 5-hydroxy-3-(trihydroxymethyl)pentanoic acid 54369622 InChI=1S/C6H12O6/c7-2-1-4(3-5(8)9)6(10,11)12/h4,7,10-12H,1-3H2,(H,8,9) USFMNTXSUSRVMK-UHFFFAOYSA-N USFMNTXSUSRVMK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9032630698766242 C(CO)C(CC(=O)O)C(O)(O)O 0.4644800633057382 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H6O3]-H- 110.53939280616012 708.0;1168.0;1156.0;854.0;708.0 4-hydroperoxy-5-(1-hydroxyethyl)oxolane-2,3-diol 89568691 InChI=1S/C6H12O6/c1-2(7)4-5(12-10)3(8)6(9)11-4/h2-10H,1H3 CNFNVQHKZFDANK-UHFFFAOYSA-N CNFNVQHKZFDANK UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0715160971646074 CC(C1C(C(C(O1)O)O)OO)O 0.4627670294440804 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 134.1197456989824 460.0;908.0;506.0;494.0;720.0 2,2-bis(ethylperoxy)acetic acid 17924082 InChI=1S/C6H12O6/c1-3-9-11-6(5(7)8)12-10-4-2/h6H,3-4H2,1-2H3,(H,7,8) QAVGOHPLBVKTOT-UHFFFAOYSA-N QAVGOHPLBVKTOT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7900784908874331 CCOOC(C(=O)O)OOCC 0.45394999583990114 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 116.8827258288573 696.0;896.0;696.0;796.0;696.0 1,1,1,3,3-pentahydroxyhexan-2-one 129889626 InChI=1S/C6H12O6/c1-2-3-5(8,9)4(7)6(10,11)12/h8-12H,2-3H2,1H3 UANWQOQWTDZBJX-UHFFFAOYSA-N UANWQOQWTDZBJX UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.9571691410638391 CCCC(C(=O)C(O)(O)O)(O)O 0.45224854443587814 0.0 -2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 112.0774166074332 696.0;1156.0;1144.0;696.0;1156.0 2-methylcyclopentane-1,1,2,3,4,5-hexol 129726217 InChI=1S/C6H12O6/c1-5(10)3(8)2(7)4(9)6(5,11)12/h2-4,7-12H,1H3 ZONZGBXFCUKVFF-UHFFFAOYSA-N ZONZGBXFCUKVFF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 1.0036750778072596 CC1(C(C(C(C1(O)O)O)O)O)O 0.4517583331429734 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H7O3-H]-H- 64.67130293908131 696.0;896.0;448.0 4,4,5,5,6-pentahydroxyhexanal 142460717 InChI=1S/C6H12O6/c7-3-1-2-5(9,10)6(11,12)4-8/h3,8-12H,1-2,4H2 COHDBDVUGOFGEC-UHFFFAOYSA-N COHDBDVUGOFGEC UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.4829706997377299 C(CC(C(CO)(O)O)(O)O)C=O 0.45124410258442116 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H8O3-2H]-H- 133.57611615401458 348.0;708.0;896.0;594.0;694.0 3-hydroperoxy-2,4,5-trihydroxyhexanal 89229841 InChI=1S/C6H12O6/c1-3(8)5(10)6(12-11)4(9)2-7/h2-6,8-11H,1H3 YMMNIGZPCOFNHH-UHFFFAOYSA-N YMMNIGZPCOFNHH UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 CC(C(C(C(C=O)O)OO)O)O 0.4493091247260317 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 132.08658372982376 292.0;1168.0;954.0;506.0;954.0 3,3,6-trimethyl-1,2,4,5,7,8-hexaoxonane 142535581 InChI=1S/C6H12O6/c1-5-9-7-4-8-11-6(2,3)12-10-5/h5H,4H2,1-3H3 UTVXLZQYNUCTEJ-UHFFFAOYSA-N UTVXLZQYNUCTEJ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7574089242733741 CC1OOCOOC(OO1)(C)C 0.44270547727320864 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 143.43048539178204 360.0;920.0;460.0;360.0;1203.0 methoxymethoxymethoxymethyl methyl carbonate 59090284 InChI=1S/C6H12O6/c1-8-3-10-4-11-5-12-6(7)9-2/h3-5H2,1-2H3 ARUYCHYHKXERKV-UHFFFAOYSA-N ARUYCHYHKXERKV UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.6388050995113274 COCOCOCOC(=O)OC 0.44200364573200834 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 130.01273961417613 594.0;708.0;448.0;594.0;708.0 (2R,3S,4S,5R)-2-hydroperoxy-3,4,5-trihydroxyhexanal 57036001 InChI=1S/C6H12O6/c1-3(8)5(9)6(10)4(2-7)12-11/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 PLNAMFRWXACKBF-DPYQTVNSSA-N PLNAMFRWXACKBF DPYQTVNSSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 C[C@H]([C@@H]([C@@H]([C@H](C=O)OO)O)O)O 0.4416742468654586 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H4O3+H]-;101.0234:[C4H6O3]-H- 130.01273961417613 594.0;708.0;448.0;594.0;708.0 (2S,3R,4R,5S)-2-hydroperoxy-3,4,5-trihydroxyhexanal 142631242 InChI=1S/C6H12O6/c1-3(8)5(9)6(10)4(2-7)12-11/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 PLNAMFRWXACKBF-KCDKBNATSA-N PLNAMFRWXACKBF KCDKBNATSA 2 C6H12O6 180.063388 5 5 0.7735921477732322 C[C@@H]([C@H]([C@H]([C@@H](C=O)OO)O)O)O 0.4416742468654586 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 75.4256443809134 708.0;1044.0;1168.0 (3S,5S,6S)-6-methyloxane-2,3,4,4,5-pentol 129811509 InChI=1S/C6H12O6/c1-2-3(7)6(10,11)4(8)5(9)12-2/h2-5,7-11H,1H3/t2-,3-,4-,5?/m0/s1 GVFQZYLJHXQILA-OWMBCFKOSA-N GVFQZYLJHXQILA OWMBCFKOSA 2 C6H12O6 180.063388 3 5 1.3190762570783252 C[C@H]1[C@@H](C([C@H](C(O1)O)O)(O)O)O 0.43972970038652126 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 115.57967838624064 460.0;908.0;708.0;720.0 2-(2-hydroxyethoxy)-2,2-dimethoxyacetic acid 139697801 InChI=1S/C6H12O6/c1-10-6(11-2,5(8)9)12-4-3-7/h7H,3-4H2,1-2H3,(H,8,9) LNJYTKZEGDOGPQ-UHFFFAOYSA-N LNJYTKZEGDOGPQ UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.898340395491085 COC(C(=O)O)(OC)OCCO 0.43705278794900987 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.4928919831866 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141276162 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4+,5+,6-/m0/s1 WHFUEBHPTPSPKN-KCDKBNATSA-N WHFUEBHPTPSPKN KCDKBNATSA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@@H]([C@H]([C@H]([C@@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.4928919831866 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141341109 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4+,5+,6-/m1/s1 WHFUEBHPTPSPKN-DPYQTVNSSA-N WHFUEBHPTPSPKN DPYQTVNSSA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@H]([C@@H]([C@@H]([C@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 127.4928919831866 494.0;1191.0;448.0;494.0;1191.0 oxido-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexylidene]oxidanium 141746789 InChI=1S/C6H12O6/c1-3(7)5(9)6(10)4(8)2-12-11/h2-10H,1H3/t3-,4-,5-,6-/m0/s1 WHFUEBHPTPSPKN-BXKVDMCESA-N WHFUEBHPTPSPKN BXKVDMCESA 2 C6H12O6 180.063388 5 5 0.7735633290169553 C[C@@H]([C@@H]([C@H]([C@H](C=[O+][O-])O)O)O)O 0.4362691539797853 0.0 -2.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 133.95288025556005 494.0;694.0;694.0;494.0;858.0 6-hydroperoxyperoxyperoxyhex-2-ene 89291997 InChI=1S/C6H12O6/c1-2-3-4-5-6-8-10-12-11-9-7/h2-3,7H,4-6H2,1H3 ZNQPIZUDFLSBQT-UHFFFAOYSA-N ZNQPIZUDFLSBQT UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7066533557537737 CC=CCCCOOOOOO 0.4360025492662273 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 104.51348907094876 360.0;460.0;708.0;696.0 1,1,1-trihydroxybutan-2-yl 2-hydroxyacetate 141478231 InChI=1S/C6H12O6/c1-2-4(6(9,10)11)12-5(8)3-7/h4,7,9-11H,2-3H2,1H3 ITHLUGQLSZZGGP-UHFFFAOYSA-N ITHLUGQLSZZGGP UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9733513368780998 CCC(C(O)(O)O)OC(=O)CO 0.42915822580130075 0.0 -1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 75.42139028845575 696.0;1056.0;1156.0 cyclohexane-1,1,3,3,5,5-hexol 129724221 InChI=1S/C6H12O6/c7-4(8)1-5(9,10)3-6(11,12)2-4/h7-12H,1-3H2 BXXOBAWXWTVXNB-UHFFFAOYSA-N BXXOBAWXWTVXNB UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.259547256841328 C1C(CC(CC1(O)O)(O)O)(O)O 0.42716908745532567 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H2O3]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 135.8700837024472 460.0;1203.0;720.0;360.0;1203.0 methoxymethoxymethyl methoxymethyl carbonate 118697619 InChI=1S/C6H12O6/c1-8-3-10-5-12-6(7)11-4-9-2/h3-5H2,1-2H3 PWBQNJYFVHWKOA-UHFFFAOYSA-N PWBQNJYFVHWKOA UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.6388050995113274 COCOCOC(=O)OCOC 0.4258047560470134 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647466 808.0;448.0;696.0 2,2,3,3,4-pentahydroxyhexanal 87319733 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3 ISZWPWMNDCASGD-UHFFFAOYSA-N ISZWPWMNDCASGD UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.2005379394715 CCC(C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647466 808.0;448.0;696.0 (4R)-2,2,3,3,4-pentahydroxyhexanal 87408196 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3/t4-/m1/s1 ISZWPWMNDCASGD-SCSAIBSYSA-N ISZWPWMNDCASGD SCSAIBSYSA 2 C6H12O6 180.063388 3 5 1.2005379394715 CC[C@H](C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H2O2+H]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 79.53676359647466 808.0;448.0;696.0 (4S)-2,2,3,3,4-pentahydroxyhexanal 87408616 InChI=1S/C6H12O6/c1-2-4(8)6(11,12)5(9,10)3-7/h3-4,8-12H,2H2,1H3/t4-/m0/s1 ISZWPWMNDCASGD-BYPYZUCNSA-N ISZWPWMNDCASGD BYPYZUCNSA 2 C6H12O6 180.063388 3 5 1.2005379394715 CC[C@@H](C(C(C=O)(O)O)(O)O)O 0.4235447469542077 0.0 -2.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H- 92.92761880052107 842.0;942.0;696.0 1,4-dihydroperoxycyclohexane-1,4-diol 15654077 InChI=1S/C6H12O6/c7-5(11-9)1-2-6(8,12-10)4-3-5/h7-10H,1-4H2 WIEZPBWPZXXZBM-UHFFFAOYSA-N WIEZPBWPZXXZBM UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.0463844094695545 C1CC(CCC1(O)OO)(O)OO 0.4197331698227709 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H7O3-H]-H- 66.0646849019172 808.0;896.0;448.0;1060.0 3,3-bis(hydroxymethyl)but-1-ene-1,1,2,4-tetrol 88176210 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4(10)5(11)12/h7-12H,1-3H2 JQHUIJKUMLODED-UHFFFAOYSA-N JQHUIJKUMLODED UHFFFAOYSA 2 C6H12O6 180.063388 4 5 1.2757365092565438 C(C(CO)(CO)C(=C(O)O)O)O 0.4105348956503103 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H4O3-2H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 116.29140980026622 494.0;942.0;694.0;842.0;942.0 2-hydroperoxyperoxyperoxyethylcyclobutane 59140659 InChI=1S/C6H12O6/c7-9-11-12-10-8-5-4-6-2-1-3-6/h6-7H,1-5H2 KQGHNSXDPVGJQF-UHFFFAOYSA-N KQGHNSXDPVGJQF UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7518008981071251 C1CC(C1)CCOOOOOO 0.4076803596971639 0.0 1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.07765754204897 842.0;942.0;942.0;842.0;942.0 hydroperoxyperoxyperoxycyclohexane 18339942 InChI=1S/C6H12O6/c7-9-11-12-10-8-6-4-2-1-3-5-6/h6-7H,1-5H2 KGKPZXMEPXKEJQ-UHFFFAOYSA-N KGKPZXMEPXKEJQ UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.8069961174024165 C1CCC(CC1)OOOOOO 0.40600453064159187 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 110.5288699421055 720.0;1180.0;1180.0;720.0;1180.0 2-methoxy-1,3,5,7,9-pentaoxecane 20764724 InChI=1S/C6H12O6/c1-7-6-11-4-9-2-8-3-10-5-12-6/h6H,2-5H2,1H3 JAINMLPRWRMTRD-UHFFFAOYSA-N JAINMLPRWRMTRD UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7771167776510663 COC1OCOCOCOCO1 0.4006713340891285 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.07765754204894 842.0;942.0;942.0;842.0;942.0 hydroperoxyperoxyperoxymethylcyclopentane 87171416 InChI=1S/C6H12O6/c7-9-11-12-10-8-5-6-3-1-2-4-6/h6-7H,1-5H2 KJHPVSAXGDUYMS-UHFFFAOYSA-N KJHPVSAXGDUYMS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7805409827898085 C1CCC(C1)COOOOOO 0.40042655064460164 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.3468193173223 348.0;908.0;494.0;720.0 methyl 2,2-dimethoxy-2-methylperoxyacetate 91183985 InChI=1S/C6H12O6/c1-8-5(7)6(9-2,10-3)12-11-4/h1-4H3 OLNSCXPURFESJR-UHFFFAOYSA-N OLNSCXPURFESJR UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.5658908334955067 COC(=O)C(OC)(OC)OOC 0.3943116982757121 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;89.0251:[C2H5BOS+H]-;101.0234:[C3H8BOS-H]-H- 93.66936353327512 246.0;984.0;636.0 2-hydroxyethylperoxy(1-sulfanylpropan-2-yl)borinic acid 88331899 InChI=1S/C5H13BO4S/c1-5(4-11)6(8)10-9-3-2-7/h5,7-8,11H,2-4H2,1H3 HHCPMVBHRNLSCO-UHFFFAOYSA-N HHCPMVBHRNLSCO UHFFFAOYSA 2 C5H13BO4S 180.06276 3 5 0.8837275476274804 B(C(C)CS)(O)OOCCO 0.38702675357233907 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;89.0251_999.0;101.0234_103.0 71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 89.69619397438352 908.0;708.0;920.0 1,1,2-trimethoxyethyl hydrogen carbonate 140329307 InChI=1S/C6H12O6/c1-9-4-6(10-2,11-3)12-5(7)8/h4H2,1-3H3,(H,7,8) FEUUKTNUOUEIRN-UHFFFAOYSA-N FEUUKTNUOUEIRN UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.797597364116614 COCC(OC)(OC)OC(=O)O 0.3603535826361458 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (3S,4R,5R)-2,2,3,4,5-pentahydroxyhexanal 87408197 InChI=1S/C6H12O6/c1-3(8)4(9)5(10)6(11,12)2-7/h2-5,8-12H,1H3/t3-,4-,5+/m1/s1 OBMZCXZLLMWTAD-WDCZJNDASA-N OBMZCXZLLMWTAD WDCZJNDASA 2 C6H12O6 180.063388 3 5 0.8832387398282985 C[C@H]([C@H]([C@@H](C(C=O)(O)O)O)O)O 0.3595178242106074 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616762 696.0;448.0;696.0 (3R,4S,5S)-2,2,3,4,5-pentahydroxyhexanal 87408617 InChI=1S/C6H12O6/c1-3(8)4(9)5(10)6(11,12)2-7/h2-5,8-12H,1H3/t3-,4-,5+/m0/s1 OBMZCXZLLMWTAD-VAYJURFESA-N OBMZCXZLLMWTAD VAYJURFESA 2 C6H12O6 180.063388 3 5 0.8832387398282985 C[C@@H]([C@@H]([C@H](C(C=O)(O)O)O)O)O 0.3595178242106074 0.0 -3.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H8O3-2H]-H- 67.11552965832777 808.0;896.0;448.0;908.0 [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate 18939222 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4-12-5(10)11/h7-9H,1-4H2,(H,10,11) VPILFAYKWRVCMX-UHFFFAOYSA-N VPILFAYKWRVCMX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9753687827553211 C(C(CO)(CO)COC(=O)O)O 0.3494548633658997 0.0 -1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 110.07765754204897 842.0;942.0;942.0;842.0;942.0 hydroperoxyperoxyperoxymethylcyclopentane 87171416 InChI=1S/C6H12O6/c7-9-11-12-10-8-5-6-3-1-2-4-6/h6-7H,1-5H2 KJHPVSAXGDUYMS-UHFFFAOYSA-N KJHPVSAXGDUYMS UHFFFAOYSA 2 C6H12O6 180.063388 5 5 0.7805409827898085 C1CCC(C1)COOOOOO 0.4004265506446016 0.0 1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H3O2]-;71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 128.34681931732234 348.0;908.0;494.0;720.0 methyl 2,2-dimethoxy-2-methylperoxyacetate 91183985 InChI=1S/C6H12O6/c1-8-5(7)6(9-2,10-3)12-11-4/h1-4H3 OLNSCXPURFESJR-UHFFFAOYSA-N OLNSCXPURFESJR UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.5658908334955067 COC(=O)C(OC)(OC)OOC 0.394311698275712 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0;101.0234_103.0 59.0138:[C2H5O2-H]-H-;89.0251:[C2H5BOS+H]-;101.0234:[C3H8BOS-H]-H- 93.66936353327516 246.0;984.0;636.0 2-hydroxyethylperoxy(1-sulfanylpropan-2-yl)borinic acid 88331899 InChI=1S/C5H13BO4S/c1-5(4-11)6(8)10-9-3-2-7/h5,7-8,11H,2-4H2,1H3 HHCPMVBHRNLSCO-UHFFFAOYSA-N HHCPMVBHRNLSCO UHFFFAOYSA 2 C5H13BO4S 180.06276 3 5 0.8837275476274804 B(C(C)CS)(O)OOCCO 0.38702675357233907 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;89.0251_999.0;101.0234_103.0 71.014:[C3H6O2-2H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H8O3-2H]-H- 89.69619397438356 908.0;708.0;920.0 1,1,2-trimethoxyethyl hydrogen carbonate 140329307 InChI=1S/C6H12O6/c1-9-4-6(10-2,11-3)12-5(7)8/h4H2,1-3H3,(H,7,8) FEUUKTNUOUEIRN-UHFFFAOYSA-N FEUUKTNUOUEIRN UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.797597364116614 COCC(OC)(OC)OC(=O)O 0.36035358263614586 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (3S,4R,5R)-2,2,3,4,5-pentahydroxyhexanal 87408197 InChI=1S/C6H12O6/c1-3(8)4(9)5(10)6(11,12)2-7/h2-5,8-12H,1H3/t3-,4-,5+/m1/s1 OBMZCXZLLMWTAD-WDCZJNDASA-N OBMZCXZLLMWTAD WDCZJNDASA 2 C6H12O6 180.063388 3 5 0.8832387398282985 C[C@H]([C@H]([C@@H](C(C=O)(O)O)O)O)O 0.3595178242106074 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H4O2]-H-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 80.87840327616765 696.0;448.0;696.0 (3R,4S,5S)-2,2,3,4,5-pentahydroxyhexanal 87408617 InChI=1S/C6H12O6/c1-3(8)4(9)5(10)6(11,12)2-7/h2-5,8-12H,1H3/t3-,4-,5+/m0/s1 OBMZCXZLLMWTAD-VAYJURFESA-N OBMZCXZLLMWTAD VAYJURFESA 2 C6H12O6 180.063388 3 5 0.8832387398282985 C[C@@H]([C@@H]([C@H](C(C=O)(O)O)O)O)O 0.3595178242106074 0.0 -3.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H3O3-H]-H-;101.0234:[C4H8O3-2H]-H- 67.11552965832779 808.0;896.0;448.0;908.0 [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate 18939222 InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4-12-5(10)11/h7-9H,1-4H2,(H,10,11) VPILFAYKWRVCMX-UHFFFAOYSA-N VPILFAYKWRVCMX UHFFFAOYSA 2 C6H12O6 180.063388 4 5 0.9753687827553211 C(C(CO)(CO)COC(=O)O)O 0.3494548633658997 0.0 -1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;72.9928_77.2 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H-;72.9928:[C2H2O3]-H- 51.60591850928729 696.0;896.0;708.0 2,2,3,3-tetrahydroxyhexanoic acid 90705448 InChI=1S/C6H12O6/c1-2-3-5(9,10)6(11,12)4(7)8/h9-12H,2-3H2,1H3,(H,7,8) SCCKCZLPOQPWLF-UHFFFAOYSA-N SCCKCZLPOQPWLF UHFFFAOYSA 2 C6H12O6 180.063388 3 5 1.0928439201350841 CCCC(C(C(=O)O)(O)O)(O)O 0.34099328052052047 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 72.9928_77.2;89.0251_999.0;101.0234_103.0 72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 61.814284646045394 1156.0;1056.0;1156.0 1,1-bis(trioxidanyl)cyclohexane 129815811 InChI=1S/C6H12O6/c7-11-9-6(10-12-8)4-2-1-3-5-6/h7-8H,1-5H2 YDSZADIUMMTHAO-UHFFFAOYSA-N YDSZADIUMMTHAO UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.9708113547251482 C1CCC(CC1)(OOO)OOO 0.3371355156830037 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]- 97.64789856476312 292.0;1168.0;854.0 3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane 88226569 InChI=1S/C6H12O6/c1-4-7-9-5(2)11-12-6(3)10-8-4/h4-6H,1-3H3 QWMOCTPANLVXBZ-UHFFFAOYSA-N QWMOCTPANLVXBZ UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.5912102918862385 CC1OOC(OOC(OO1)C)C 0.3338748265215761 0.0 1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H3O2]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 85.1504432862025 854.0;954.0;494.0 3,3,4,4-tetramethoxydioxetane 14245621 InChI=1S/C6H12O6/c1-7-5(8-2)6(9-3,10-4)12-11-5/h1-4H3 PTEKZHCNANAZOD-UHFFFAOYSA-N PTEKZHCNANAZOD UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.6625015468821484 COC1(C(OO1)(OC)OC)OC 0.3221293551224185 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0 59.0138:[C2H4O2]-H-;89.0251:[C3H6O3]-H- 70.06919185060615 720.0;720.0 1,3,5,7,9,11-hexaoxacyclododecane 21916021 InChI=1S/C6H12O6/c1-7-2-9-4-11-6-12-5-10-3-8-1/h1-6H2 LTRIDRUMEXPICO-UHFFFAOYSA-N LTRIDRUMEXPICO UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.7305733057417365 C1OCOCOCOCOCO1 0.30416903089627545 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 72.9928_77.2;89.0251_999.0 72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]- 50.380141790307746 1060.0;972.0 2,3-bis(hydroxymethyl)but-2-ene-1,1,1,4-tetrol 88176212 InChI=1S/C6H12O6/c7-1-4(2-8)5(3-9)6(10,11)12/h7-12H,1-3H2 DCYDHGCGZOWKHY-UHFFFAOYSA-N DCYDHGCGZOWKHY UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.9221769817052593 C(C(=C(CO)C(O)(O)O)CO)O 0.30238236095642157 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;72.9928_77.2;89.0251_999.0 71.014:[C3H6O2-2H]-H-;72.9928:[C2H4FSi-H]-H-;89.0251:[C3H6O3]-H- 84.90624242600222 908.0;448.0;696.0 1,1-dimethoxyethoxy(2-fluoroethyl)silicon 87986886 InChI=1S/C6H13FO3Si/c1-6(8-2,9-3)10-11-5-4-7/h4-5H2,1-3H3 GUDXPTWOTURWBP-UHFFFAOYSA-N GUDXPTWOTURWBP UHFFFAOYSA 2 C6H13FO3Si 180.061799 3 5 0.5545595329985794 CC(OC)(OC)O[Si]CCF 0.2988469049747786 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H6O3]-H- 65.18856534550153 448.0;896.0;708.0 2-(1,1-dihydroxyethyl)-3,3-dihydroxybutanoic acid 71772468 InChI=1S/C6H12O6/c1-5(9,10)3(4(7)8)6(2,11)12/h3,9-12H,1-2H3,(H,7,8) PJRRAHYZZOPLDY-UHFFFAOYSA-N PJRRAHYZZOPLDY UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.7521766049741099 CC(C(C(=O)O)C(C)(O)O)(O)O 0.2982668040808151 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 89.0251_999.0;101.0234_103.0 89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 68.35590011153751 696.0;696.0 2-ethenyl-2-methylpropane-1,1,1,3,3,3-hexol 141198491 InChI=1S/C6H12O6/c1-3-4(2,5(7,8)9)6(10,11)12/h3,7-12H,1H2,2H3 ILMQGSFIFIVEFN-UHFFFAOYSA-N ILMQGSFIFIVEFN UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.686304520626895 CC(C=C)(C(O)(O)O)C(O)(O)O 0.2911642072502265 0.0 -2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;72.9928_77.2;89.0251_999.0 71.014:[C3H6O2-2H]-H-;72.9928:[CH7Si2-H]-H-;89.0251:[C3H6O3]-H- 84.49504856976776 908.0;448.0;708.0 (2,2,2-trimethoxy-1-silylethyl)silane 123883932 InChI=1S/C5H16O3Si2/c1-6-5(7-2,8-3)4(9)10/h4H,1-3,9-10H3 IKADDXOPGDGZEI-UHFFFAOYSA-N IKADDXOPGDGZEI UHFFFAOYSA 2 C5H16O3Si2 180.063797 3 5 0.510958325644003 COC(C([SiH3])[SiH3])(OC)OC 0.2887727082291662 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H5O2-H]-H-;101.0234:[C3H8BOS-H]-H- 50.00208038985866 246.0;636.0 2-hydroxyethylperoxy(3-sulfanylpropyl)borinic acid 88331218 InChI=1S/C5H13BO4S/c7-3-4-9-10-6(8)2-1-5-11/h7-8,11H,1-5H2 NIBVOGCGHCXEDX-UHFFFAOYSA-N NIBVOGCGHCXEDX UHFFFAOYSA 2 C5H13BO4S 180.06276 2 5 0.855312849805094 B(CCCS)(O)OOCCO 0.2874742409150542 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0 59.0138:[C2H5O2-H]-H-;89.0251:[C2H8Si2+H]- 72.60983585489126 448.0;796.0 methoxy-[methoxymethoxy(methyl)silyl]-methylsilane 90720242 InChI=1S/C5H16O3Si2/c1-6-5-8-10(4)9(3)7-2/h9-10H,5H2,1-4H3/t9-,10+/m1/s1 HBTUJDWEZXTKSH-ZJUUUORDSA-N HBTUJDWEZXTKSH ZJUUUORDSA 2 C5H16O3Si2 180.063797 2 5 0.6144101064492475 COCO[Si@H](C)[Si@H](C)OC 0.285119968932679 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C4H6O3]-H- 16.70249764784659 720.0 2,2-bis(hydroxymethoxy)butanoic acid 88408360 InChI=1S/C6H12O6/c1-2-6(5(9)10,11-3-7)12-4-8/h7-8H,2-4H2,1H3,(H,9,10) CGQUVZHHXHUMGN-UHFFFAOYSA-N CGQUVZHHXHUMGN UHFFFAOYSA 2 C6H12O6 180.063388 1 5 1.1635663844109174 CCC(C(=O)O)(OCO)OCO 0.28112093951230027 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 5-(2-fluoroethylsulfanyl)pentanoic acid 117097953 InChI=1S/C7H13FO2S/c8-4-6-11-5-2-1-3-7(9)10/h1-6H2,(H,9,10) MPKCXWIZAYIXDI-UHFFFAOYSA-N MPKCXWIZAYIXDI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6803192309599034 C(CCSCCF)CC(=O)O 0.27341867179243595 0.0 1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 63.69613356364083 348.0;372.0 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid 84657469 InChI=1S/C7H13FO2S/c1-7(2,8)5-11-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10) HFRRUYYNUWPAOZ-UHFFFAOYSA-N HFRRUYYNUWPAOZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6449035976913419 CC(C)(CSCCC(=O)O)F 0.27245095670278663 0.0 1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942826 348.0;405.0 3-[(4-cyano-1H-pyrazol-5-yl)amino]propanoic acid 133674530 InChI=1S/C7H8N4O2/c8-3-5-4-10-11-7(5)9-2-1-6(12)13/h4H,1-2H2,(H,12,13)(H2,9,10,11) QSBQNRDMRQMWMM-UHFFFAOYSA-N QSBQNRDMRQMWMM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6187998798727488 C1=NNC(=C1C#N)NCCC(=O)O 0.26390493159964756 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 67.538526833965 753.0;405.0;1113.0 ethyl N-(4-cyano-1H-pyrazol-5-yl)carbamate 79503862 InChI=1S/C7H8N4O2/c1-2-13-7(12)10-6-5(3-8)4-9-11-6/h4H,2H2,1H3,(H2,9,10,11,12) WRGRJBRMCMBFSG-UHFFFAOYSA-N WRGRJBRMCMBFSG UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.552707933579217 CCOC(=O)NC1=C(C=NN1)C#N 0.26124449573424724 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.957204692501065 348.0;620.0 3-(3-fluoropropylsulfanyl)butanoic acid 81106518 InChI=1S/C7H13FO2S/c1-6(5-7(9)10)11-4-2-3-8/h6H,2-5H2,1H3,(H,9,10) RRKNDMHGXJQMML-UHFFFAOYSA-N RRKNDMHGXJQMML UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6650719809601802 CC(CC(=O)O)SCCCF 0.2601219940227626 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 4-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 62032942 InChI=1S/C7H8N4O2/c8-4-6-9-5-11(10-6)3-1-2-7(12)13/h5H,1-3H2,(H,12,13) WCCXUBKXAFELGY-UHFFFAOYSA-N WCCXUBKXAFELGY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6155407460144517 C1=NC(=NN1CCCC(=O)O)C#N 0.25976033670731175 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 5-fluorosulfanyl-5-methylhexanoic acid 142291585 InChI=1S/C7H13FO2S/c1-7(2,11-8)5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10) HDKWEORUEVEQPT-UHFFFAOYSA-N HDKWEORUEVEQPT UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.61503715942455 CC(C)(CCCC(=O)O)SF 0.2596541570954384 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 4,4-dicyano-5-diazenylpentanoic acid 87786664 InChI=1S/C7H8N4O2/c8-3-7(4-9,5-11-10)2-1-6(12)13/h10H,1-2,5H2,(H,12,13) ADQFHANAUQFBMY-UHFFFAOYSA-N ADQFHANAUQFBMY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6106734674005515 C(CC(CN=N)(C#N)C#N)C(=O)O 0.2587340866751091 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 63.69613356364083 348.0;372.0 methyl 2-(4-fluorobutylsulfanyl)acetate 123988412 InChI=1S/C7H13FO2S/c1-10-7(9)6-11-5-3-2-4-8/h2-6H2,1H3 WKGIRMDNORGGPO-UHFFFAOYSA-N WKGIRMDNORGGPO UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5733811845604057 COC(=O)CSCCCCF 0.25737068606259467 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 3-(1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)propanoic acid 137182459 InChI=1S/C7H8N4O2/c12-6(13)2-1-5-9-4-3-8-11-7(4)10-5/h3H,1-2H2,(H,12,13)(H2,8,9,10,11) NZUUVOWTEOZDNK-UHFFFAOYSA-N NZUUVOWTEOZDNK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6017840833600372 C1=NNC2=C1NC(=N2)CCC(=O)O 0.2568597886573655 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 3-(3-amino-4-cyano-1H-pyrazol-5-yl)propanoic acid 83856453 InChI=1S/C7H8N4O2/c8-3-4-5(1-2-6(12)13)10-11-7(4)9/h1-2H2,(H,12,13)(H3,9,10,11) YNCNJYBJGGZIOZ-UHFFFAOYSA-N YNCNJYBJGGZIOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5997461766553229 C(CC(=O)O)C1=C(C(=NN1)N)C#N 0.25643010258692633 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 methyl 3-(2-fluoroethylsulfanyl)butanoate 79035178 InChI=1S/C7H13FO2S/c1-6(11-4-3-8)5-7(9)10-2/h6H,3-5H2,1-2H3 FVPIRHPMHQOFOZ-UHFFFAOYSA-N FVPIRHPMHQOFOZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5963394083062385 CC(CC(=O)OC)SCCF 0.25571179644394737 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 3-(1-prop-2-ynyltetrazol-5-yl)propanoic acid 84758884 InChI=1S/C7H8N4O2/c1-2-5-11-6(8-9-10-11)3-4-7(12)13/h1H,3-5H2,(H,12,13) QFSHKYLCNLJXPY-UHFFFAOYSA-N QFSHKYLCNLJXPY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5906653299251722 C#CCN1C(=NN=N1)CCC(=O)O 0.25451543527722476 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942826 348.0;405.0 methyl 2-(3-amino-4-cyanopyrazol-1-yl)acetate 131563078 InChI=1S/C7H8N4O2/c1-13-6(12)4-11-3-5(2-8)7(9)10-11/h3H,4H2,1H3,(H2,9,10) BUYJDMLDRHWHMN-UHFFFAOYSA-N BUYJDMLDRHWHMN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5676525132821328 COC(=O)CN1C=C(C(=N1)N)C#N 0.2531206739529215 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982897 765.0;448.0;1686.0 ethyl 2-(4-cyanotriazol-1-yl)acetate 54053451 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2,5H2,1H3 LUOFZRBNQXEGJH-UHFFFAOYSA-N LUOFZRBNQXEGJH UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5539614183163869 CCOC(=O)CN1C=C(N=N1)C#N 0.25257750286270253 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 5,5-dicyano-4-diazenylpentanoic acid 88709974 InChI=1S/C7H8N4O2/c8-3-5(4-9)6(11-10)1-2-7(12)13/h5-6,10H,1-2H2,(H,12,13) WPWWAKJBWXOPGA-UHFFFAOYSA-N WPWWAKJBWXOPGA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5801851734840529 C(CC(=O)O)C(C(C#N)C#N)N=N 0.25230572801812684 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 5,5-dicyano-5-diazenylpentanoic acid 57323751 InChI=1S/C7H8N4O2/c8-4-7(5-9,11-10)3-1-2-6(12)13/h10H,1-3H2,(H,12,13) XYDGLSHRNCBTCO-UHFFFAOYSA-N XYDGLSHRNCBTCO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5744653037677179 C(CC(=O)O)CC(C#N)(C#N)N=N 0.25109971189572533 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 65.12819803399091 753.0;405.0;1685.0 ethyl 5-amino-4-cyanopyrazole-1-carboxylate 572731 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3 YTUIXXYRESZOKC-UHFFFAOYSA-N YTUIXXYRESZOKC UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5286365770382876 CCOC(=O)N1C(=C(C=N1)C#N)N 0.2510047657852905 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 72.9928_77.2;89.0251_999.0;101.0234_103.0 72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]-;101.0234:[C4H7O3-H]-H- 61.81428464604541 1156.0;1056.0;1156.0 1,1-bis(trioxidanyl)cyclohexane 129815811 InChI=1S/C6H12O6/c7-11-9-6(10-12-8)4-2-1-3-5-6/h7-8H,1-5H2 YDSZADIUMMTHAO-UHFFFAOYSA-N YDSZADIUMMTHAO UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.9708113547251482 C1CCC(CC1)(OOO)OOO 0.3371355156830037 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H5O3]- 97.64789856476315 292.0;1168.0;854.0 3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane 88226569 InChI=1S/C6H12O6/c1-4-7-9-5(2)11-12-6(3)10-8-4/h4-6H,1-3H3 QWMOCTPANLVXBZ-UHFFFAOYSA-N QWMOCTPANLVXBZ UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.5912102918862385 CC1OOC(OOC(OO1)C)C 0.3338748265215761 0.0 1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;72.9928_77.2;89.0251_999.0 59.0138:[C2H3O2]-;72.9928:[C2H3O3-H]-H-;89.0251:[C3H6O3]-H- 85.15044328620253 854.0;954.0;494.0 3,3,4,4-tetramethoxydioxetane 14245621 InChI=1S/C6H12O6/c1-7-5(8-2)6(9-3,10-4)12-11-5/h1-4H3 PTEKZHCNANAZOD-UHFFFAOYSA-N PTEKZHCNANAZOD UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.6625015468821484 COC1(C(OO1)(OC)OC)OC 0.3221293551224185 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0 59.0138:[C2H4O2]-H-;89.0251:[C3H6O3]-H- 70.06919185060616 720.0;720.0 1,3,5,7,9,11-hexaoxacyclododecane 21916021 InChI=1S/C6H12O6/c1-7-2-9-4-11-6-12-5-10-3-8-1/h1-6H2 LTRIDRUMEXPICO-UHFFFAOYSA-N LTRIDRUMEXPICO UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.7305733057417365 C1OCOCOCOCOCO1 0.30416903089627545 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 72.9928_77.2;89.0251_999.0 72.9928:[C2H3O3-H]-H-;89.0251:[C3H5O3]- 50.38014179030776 1060.0;972.0 2,3-bis(hydroxymethyl)but-2-ene-1,1,1,4-tetrol 88176212 InChI=1S/C6H12O6/c7-1-4(2-8)5(3-9)6(10,11)12/h7-12H,1-3H2 DCYDHGCGZOWKHY-UHFFFAOYSA-N DCYDHGCGZOWKHY UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.9221769817052593 C(C(=C(CO)C(O)(O)O)CO)O 0.30238236095642157 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;72.9928_77.2;89.0251_999.0 71.014:[C3H6O2-2H]-H-;72.9928:[C2H4FSi-H]-H-;89.0251:[C3H6O3]-H- 84.90624242600225 908.0;448.0;696.0 NA 87986886 InChI=1S/C6H13FO3Si/c1-6(8-2,9-3)10-11-5-4-7/h4-5H2,1-3H3 GUDXPTWOTURWBP-UHFFFAOYSA-N GUDXPTWOTURWBP UHFFFAOYSA 2 C6H13FO3Si 180.061799 3 5 0.5545595329985794 CC(OC)(OC)O[Si]CCF 0.2988469049747786 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H5O2-H]-H-;71.014:[C3H6O2-2H]-H-;101.0234:[C4H6O3]-H- 65.18856534550153 448.0;896.0;708.0 2-(1,1-dihydroxyethyl)-3,3-dihydroxybutanoic acid 71772468 InChI=1S/C6H12O6/c1-5(9,10)3(4(7)8)6(2,11)12/h3,9-12H,1-2H3,(H,7,8) PJRRAHYZZOPLDY-UHFFFAOYSA-N PJRRAHYZZOPLDY UHFFFAOYSA 2 C6H12O6 180.063388 3 5 0.7521766049741099 CC(C(C(=O)O)C(C)(O)O)(O)O 0.298266804080815 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 89.0251_999.0;101.0234_103.0 89.0251:[C3H6O3]-H-;101.0234:[C4H6O3]-H- 68.35590011153754 696.0;696.0 2-ethenyl-2-methylpropane-1,1,1,3,3,3-hexol 141198491 InChI=1S/C6H12O6/c1-3-4(2,5(7,8)9)6(10,11)12/h3,7-12H,1H2,2H3 ILMQGSFIFIVEFN-UHFFFAOYSA-N ILMQGSFIFIVEFN UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.686304520626895 CC(C=C)(C(O)(O)O)C(O)(O)O 0.2911642072502265 0.0 -2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;72.9928_77.2;89.0251_999.0 71.014:[C3H6O2-2H]-H-;72.9928:[CH7Si2-H]-H-;89.0251:[C3H6O3]-H- 84.49504856976779 908.0;448.0;708.0 (2,2,2-trimethoxy-1-silylethyl)silane 123883932 InChI=1S/C5H16O3Si2/c1-6-5(7-2,8-3)4(9)10/h4H,1-3,9-10H3 IKADDXOPGDGZEI-UHFFFAOYSA-N IKADDXOPGDGZEI UHFFFAOYSA 2 C5H16O3Si2 180.063797 3 5 0.510958325644003 COC(C([SiH3])[SiH3])(OC)OC 0.2887727082291662 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H5O2-H]-H-;101.0234:[C3H8BOS-H]-H- 50.002080389858676 246.0;636.0 2-hydroxyethylperoxy(3-sulfanylpropyl)borinic acid 88331218 InChI=1S/C5H13BO4S/c7-3-4-9-10-6(8)2-1-5-11/h7-8,11H,1-5H2 NIBVOGCGHCXEDX-UHFFFAOYSA-N NIBVOGCGHCXEDX UHFFFAOYSA 2 C5H13BO4S 180.06276 2 5 0.855312849805094 B(CCCS)(O)OOCCO 0.2874742409150542 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;89.0251_999.0 59.0138:[C2H5O2-H]-H-;89.0251:[C2H8Si2+H]- 72.60983585489127 448.0;796.0 methoxy-[methoxymethoxy(methyl)silyl]-methylsilane 90720242 InChI=1S/C5H16O3Si2/c1-6-5-8-10(4)9(3)7-2/h9-10H,5H2,1-4H3/t9-,10+/m1/s1 HBTUJDWEZXTKSH-ZJUUUORDSA-N HBTUJDWEZXTKSH ZJUUUORDSA 2 C5H16O3Si2 180.063797 2 5 0.6144101064492475 COCO[Si@H](C)[Si@H](C)OC 0.285119968932679 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C4H6O3]-H- 16.7024976478466 720.0 2,2-bis(hydroxymethoxy)butanoic acid 88408360 InChI=1S/C6H12O6/c1-2-6(5(9)10,11-3-7)12-4-8/h7-8H,2-4H2,1H3,(H,9,10) CGQUVZHHXHUMGN-UHFFFAOYSA-N CGQUVZHHXHUMGN UHFFFAOYSA 2 C6H12O6 180.063388 1 5 1.1635663844109174 CCC(C(=O)O)(OCO)OCO 0.28112093951230027 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 5-(2-fluoroethylsulfanyl)pentanoic acid 117097953 InChI=1S/C7H13FO2S/c8-4-6-11-5-2-1-3-7(9)10/h1-6H2,(H,9,10) MPKCXWIZAYIXDI-UHFFFAOYSA-N MPKCXWIZAYIXDI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6803192309599034 C(CCSCCF)CC(=O)O 0.2734186717924359 0.0 1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 63.69613356364083 348.0;372.0 3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid 84657469 InChI=1S/C7H13FO2S/c1-7(2,8)5-11-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10) HFRRUYYNUWPAOZ-UHFFFAOYSA-N HFRRUYYNUWPAOZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6449035976913419 CC(C)(CSCCC(=O)O)F 0.2724509567027866 0.0 1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942827 348.0;405.0 3-[(4-cyano-1H-pyrazol-5-yl)amino]propanoic acid 133674530 InChI=1S/C7H8N4O2/c8-3-5-4-10-11-7(5)9-2-1-6(12)13/h4H,1-2H2,(H,12,13)(H2,9,10,11) QSBQNRDMRQMWMM-UHFFFAOYSA-N QSBQNRDMRQMWMM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6187998798727488 C1=NNC(=C1C#N)NCCC(=O)O 0.26390493159964756 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 67.53852683396501 753.0;405.0;1113.0 ethyl N-(4-cyano-1H-pyrazol-5-yl)carbamate 79503862 InChI=1S/C7H8N4O2/c1-2-13-7(12)10-6-5(3-8)4-9-11-6/h4H,2H2,1H3,(H2,9,10,11,12) WRGRJBRMCMBFSG-UHFFFAOYSA-N WRGRJBRMCMBFSG UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.552707933579217 CCOC(=O)NC1=C(C=NN1)C#N 0.26124449573424724 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.95720469250107 348.0;620.0 3-(3-fluoropropylsulfanyl)butanoic acid 81106518 InChI=1S/C7H13FO2S/c1-6(5-7(9)10)11-4-2-3-8/h6H,2-5H2,1H3,(H,9,10) RRKNDMHGXJQMML-UHFFFAOYSA-N RRKNDMHGXJQMML UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6650719809601802 CC(CC(=O)O)SCCCF 0.2601219940227626 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 4-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 62032942 InChI=1S/C7H8N4O2/c8-4-6-9-5-11(10-6)3-1-2-7(12)13/h5H,1-3H2,(H,12,13) WCCXUBKXAFELGY-UHFFFAOYSA-N WCCXUBKXAFELGY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6155407460144517 C1=NC(=NN1CCCC(=O)O)C#N 0.2597603367073117 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 5-fluorosulfanyl-5-methylhexanoic acid 142291585 InChI=1S/C7H13FO2S/c1-7(2,11-8)5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10) HDKWEORUEVEQPT-UHFFFAOYSA-N HDKWEORUEVEQPT UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.61503715942455 CC(C)(CCCC(=O)O)SF 0.2596541570954384 0.0 1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 4,4-dicyano-5-diazenylpentanoic acid 87786664 InChI=1S/C7H8N4O2/c8-3-7(4-9,5-11-10)2-1-6(12)13/h10H,1-2,5H2,(H,12,13) ADQFHANAUQFBMY-UHFFFAOYSA-N ADQFHANAUQFBMY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6106734674005515 C(CC(CN=N)(C#N)C#N)C(=O)O 0.2587340866751091 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 63.69613356364083 348.0;372.0 methyl 2-(4-fluorobutylsulfanyl)acetate 123988412 InChI=1S/C7H13FO2S/c1-10-7(9)6-11-5-3-2-4-8/h2-6H2,1H3 WKGIRMDNORGGPO-UHFFFAOYSA-N WKGIRMDNORGGPO UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5733811845604057 COC(=O)CSCCCCF 0.2573706860625946 0.0 1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 3-(1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)propanoic acid 137182459 InChI=1S/C7H8N4O2/c12-6(13)2-1-5-9-4-3-8-11-7(4)10-5/h3H,1-2H2,(H,12,13)(H2,8,9,10,11) NZUUVOWTEOZDNK-UHFFFAOYSA-N NZUUVOWTEOZDNK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6017840833600372 C1=NNC2=C1NC(=N2)CCC(=O)O 0.2568597886573654 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 3-(3-amino-4-cyano-1H-pyrazol-5-yl)propanoic acid 83856453 InChI=1S/C7H8N4O2/c8-3-4-5(1-2-6(12)13)10-11-7(4)9/h1-2H2,(H,12,13)(H3,9,10,11) YNCNJYBJGGZIOZ-UHFFFAOYSA-N YNCNJYBJGGZIOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5997461766553229 C(CC(=O)O)C1=C(C(=NN1)N)C#N 0.25643010258692633 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 methyl 3-(2-fluoroethylsulfanyl)butanoate 79035178 InChI=1S/C7H13FO2S/c1-6(11-4-3-8)5-7(9)10-2/h6H,3-5H2,1-2H3 FVPIRHPMHQOFOZ-UHFFFAOYSA-N FVPIRHPMHQOFOZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5963394083062385 CC(CC(=O)OC)SCCF 0.2557117964439473 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 3-(1-prop-2-ynyltetrazol-5-yl)propanoic acid 84758884 InChI=1S/C7H8N4O2/c1-2-5-11-6(8-9-10-11)3-4-7(12)13/h1H,3-5H2,(H,12,13) QFSHKYLCNLJXPY-UHFFFAOYSA-N QFSHKYLCNLJXPY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5906653299251722 C#CCN1C(=NN=N1)CCC(=O)O 0.25451543527722476 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942827 348.0;405.0 methyl 2-(3-amino-4-cyanopyrazol-1-yl)acetate 131563078 InChI=1S/C7H8N4O2/c1-13-6(12)4-11-3-5(2-8)7(9)10-11/h3H,4H2,1H3,(H2,9,10) BUYJDMLDRHWHMN-UHFFFAOYSA-N BUYJDMLDRHWHMN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5676525132821328 COC(=O)CN1C=C(C(=N1)N)C#N 0.2531206739529215 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982899 765.0;448.0;1686.0 ethyl 2-(4-cyanotriazol-1-yl)acetate 54053451 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2,5H2,1H3 LUOFZRBNQXEGJH-UHFFFAOYSA-N LUOFZRBNQXEGJH UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5539614183163869 CCOC(=O)CN1C=C(N=N1)C#N 0.25257750286270253 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 5,5-dicyano-4-diazenylpentanoic acid 88709974 InChI=1S/C7H8N4O2/c8-3-5(4-9)6(11-10)1-2-7(12)13/h5-6,10H,1-2H2,(H,12,13) WPWWAKJBWXOPGA-UHFFFAOYSA-N WPWWAKJBWXOPGA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5801851734840529 C(CC(=O)O)C(C(C#N)C#N)N=N 0.2523057280181268 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 5,5-dicyano-5-diazenylpentanoic acid 57323751 InChI=1S/C7H8N4O2/c8-4-7(5-9,11-10)3-1-2-6(12)13/h10H,1-3H2,(H,12,13) XYDGLSHRNCBTCO-UHFFFAOYSA-N XYDGLSHRNCBTCO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5744653037677179 C(CC(=O)O)CC(C#N)(C#N)N=N 0.25109971189572533 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 65.12819803399091 753.0;405.0;1685.0 ethyl 5-amino-4-cyanopyrazole-1-carboxylate 572731 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6(9)5(3-8)4-10-11/h4H,2,9H2,1H3 YTUIXXYRESZOKC-UHFFFAOYSA-N YTUIXXYRESZOKC UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5286365770382876 CCOC(=O)N1C(=C(C=N1)C#N)N 0.25100476578529046 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 46.2209075716857 460.0;1061.0 2-(5H-purin-6-yloxy)ethanol 437162 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-5,12H,1-2H2 BPIAQOUHDOWZJC-UHFFFAOYSA-N BPIAQOUHDOWZJC UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7172850000057557 C1=NC2C(=N1)N=CN=C2OCCO 0.2502699855870476 0.0 -1.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982897 765.0;448.0;1686.0 ethyl 2-(4-isocyanotriazol-1-yl)acetate 57925075 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-11-4-6(8-2)9-10-11/h4H,3,5H2,1H3 WMEAQANZQVGGEU-UHFFFAOYSA-N WMEAQANZQVGGEU UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5398628275765006 CCOC(=O)CN1C=C(N=N1)[N+]#[C-] 0.2496048603763037 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942826 348.0;405.0 methyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate 130114009 InChI=1S/C7H8N4O2/c1-13-6(12)4-11-7(9)5(2-8)3-10-11/h3H,4,9H2,1H3 CFNBVOCVIHMOEW-UHFFFAOYSA-N CFNBVOCVIHMOEW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5482111126775251 COC(=O)CN1C(=C(C=N1)C#N)N 0.24902151720040608 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 2-(3-fluorobutylsulfanyl)propanoic acid 84657466 InChI=1S/C7H13FO2S/c1-5(8)3-4-11-6(2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) NAJRAOLQIDYOMU-UHFFFAOYSA-N NAJRAOLQIDYOMU UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6140298693167713 CC(CCSC(C)C(=O)O)F 0.24892494160822526 0.0 2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 2-(4-fluorobutylsulfanyl)propanoic acid 87340324 InChI=1S/C7H13FO2S/c1-6(7(9)10)11-5-3-2-4-8/h6H,2-5H2,1H3,(H,9,10) NVGQWUANEFSDRA-UHFFFAOYSA-N NVGQWUANEFSDRA UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.610929478677633 CC(C(=O)O)SCCCCF 0.24827123421942493 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.228908464051344 360.0;448.0 2-(3-cyano-1,2,4-triazol-1-yl)ethyl acetate 49853735 InChI=1S/C7H8N4O2/c1-6(12)13-3-2-11-5-9-7(4-8)10-11/h5H,2-3H2,1H3 QIOYEHRPYZHCIX-UHFFFAOYSA-N QIOYEHRPYZHCIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5648712733068407 CC(=O)OCCN1C=NC(=N1)C#N 0.24814753453303423 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.662637794001164 348.0;448.0 methyl 3-(3-cyano-1,2,4-triazol-1-yl)propanoate 60709652 InChI=1S/C7H8N4O2/c1-13-7(12)2-3-11-5-9-6(4-8)10-11/h5H,2-3H2,1H3 WMQWPBMTLMQZOH-UHFFFAOYSA-N WMQWPBMTLMQZOH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5554829793110064 COC(=O)CCN1C=NC(=N1)C#N 0.24709734987162682 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.228908464051344 360.0;448.0 2-(4-cyanotriazol-1-yl)ethyl acetate 142763846 InChI=1S/C7H8N4O2/c1-6(12)13-3-2-11-5-7(4-8)9-10-11/h5H,2-3H2,1H3 BBZQVCHRHYBLQR-UHFFFAOYSA-N BBZQVCHRHYBLQR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.559274667756463 CC(=O)OCCN1C=C(N=N1)C#N 0.24696750826334465 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H6O2-2H]-H-;101.0234:[C4H6O3]-H- 40.67225778327433 908.0;708.0 1,2-dimethoxypropan-2-yl hydroxy carbonate 21946831 InChI=1S/C6H12O6/c1-6(10-3,4-9-2)11-5(7)12-8/h8H,4H2,1-3H3 KABXCMUKNKDRHI-UHFFFAOYSA-N KABXCMUKNKDRHI UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.7461972366956906 CC(COC)(OC)OC(=O)OO 0.24447752041000978 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H-;101.0234:[C2H2N3O2+H]- 63.37008616982899 765.0;448.0;1686.0 ethyl 2-(4-isocyanotriazol-1-yl)acetate 57925075 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-11-4-6(8-2)9-10-11/h4H,3,5H2,1H3 WMEAQANZQVGGEU-UHFFFAOYSA-N WMEAQANZQVGGEU UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5398628275765006 CCOC(=O)CN1C=C(N=N1)[N+]#[C-] 0.2496048603763037 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 62.27629538942827 348.0;405.0 methyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate 130114009 InChI=1S/C7H8N4O2/c1-13-6(12)4-11-7(9)5(2-8)3-10-11/h3H,4,9H2,1H3 CFNBVOCVIHMOEW-UHFFFAOYSA-N CFNBVOCVIHMOEW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5482111126775251 COC(=O)CN1C(=C(C=N1)C#N)N 0.24902151720040605 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 2-(3-fluorobutylsulfanyl)propanoic acid 84657466 InChI=1S/C7H13FO2S/c1-5(8)3-4-11-6(2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) NAJRAOLQIDYOMU-UHFFFAOYSA-N NAJRAOLQIDYOMU UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6140298693167713 CC(CCSC(C)C(=O)O)F 0.24892494160822523 0.0 2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 2-(4-fluorobutylsulfanyl)propanoic acid 87340324 InChI=1S/C7H13FO2S/c1-6(7(9)10)11-5-3-2-4-8/h6H,2-5H2,1H3,(H,9,10) NVGQWUANEFSDRA-UHFFFAOYSA-N NVGQWUANEFSDRA UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.610929478677633 CC(C(=O)O)SCCCCF 0.2482712342194249 0.0 1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.228908464051344 360.0;448.0 2-(3-cyano-1,2,4-triazol-1-yl)ethyl acetate 49853735 InChI=1S/C7H8N4O2/c1-6(12)13-3-2-11-5-9-7(4-8)10-11/h5H,2-3H2,1H3 QIOYEHRPYZHCIX-UHFFFAOYSA-N QIOYEHRPYZHCIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5648712733068407 CC(=O)OCCN1C=NC(=N1)C#N 0.24814753453303418 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.66263779400117 348.0;448.0 methyl 3-(3-cyano-1,2,4-triazol-1-yl)propanoate 60709652 InChI=1S/C7H8N4O2/c1-13-7(12)2-3-11-5-9-6(4-8)10-11/h5H,2-3H2,1H3 WMQWPBMTLMQZOH-UHFFFAOYSA-N WMQWPBMTLMQZOH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5554829793110064 COC(=O)CCN1C=NC(=N1)C#N 0.2470973498716268 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H5O2-H]-H- 60.228908464051344 360.0;448.0 2-(4-cyanotriazol-1-yl)ethyl acetate 142763846 InChI=1S/C7H8N4O2/c1-6(12)13-3-2-11-5-7(4-8)9-10-11/h5H,2-3H2,1H3 BBZQVCHRHYBLQR-UHFFFAOYSA-N BBZQVCHRHYBLQR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.559274667756463 CC(=O)OCCN1C=C(N=N1)C#N 0.2469675082633446 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H6O2-2H]-H-;101.0234:[C4H6O3]-H- 40.67225778327435 908.0;708.0 1,2-dimethoxypropan-2-yl hydroxy carbonate 21946831 InChI=1S/C6H12O6/c1-6(10-3,4-9-2)11-5(7)12-8/h8H,4H2,1-3H3 KABXCMUKNKDRHI-UHFFFAOYSA-N KABXCMUKNKDRHI UHFFFAOYSA 2 C6H12O6 180.063388 2 5 0.7461972366956906 CC(COC)(OC)OC(=O)OO 0.2444775204100098 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 55.75418585601656 720.0;372.0 2-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid 84657465 InChI=1S/C7H13FO2S/c1-5(6(9)10)11-4-7(2,3)8/h5H,4H2,1-3H3,(H,9,10) CXDFWJMHNLZLCW-UHFFFAOYSA-N CXDFWJMHNLZLCW UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5889403705330947 CC(C(=O)O)SCC(C)(C)F 0.24363490153097067 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-(7H-purin-6-yloxy)ethanol 4389913 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-4,12H,1-2H2,(H,8,9,10,11) MNOOHKFTAFVQPJ-UHFFFAOYSA-N MNOOHKFTAFVQPJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7077001202777303 C1=NC2=C(N1)C(=NC=N2)OCCO 0.24354171776270178 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(3-fluoropropylsulfanyl)-2-methylpropanoic acid 81106279 InChI=1S/C7H13FO2S/c1-6(7(9)10)5-11-4-2-3-8/h6H,2-5H2,1H3,(H,9,10) GHHINGPQCFOKPJ-UHFFFAOYSA-N GHHINGPQCFOKPJ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6142338631352945 CC(CSCCCF)C(=O)O 0.24054398249163328 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 4-amino-5-cyano-1H-imidazole-2-carboxylate 131617684 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-10-4(3-8)5(9)11-6/h2,9H2,1H3,(H,10,11) BAQPQMFKCGIHKN-UHFFFAOYSA-N BAQPQMFKCGIHKN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6126933863522598 CCOC(=O)C1=NC(=C(N1)C#N)N 0.24021917791938588 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253836 348.0;960.0 2-[4-amino-2-(methylideneamino)pyrimidin-5-yl]acetic acid 89378322 InChI=1S/C7H8N4O2/c1-9-7-10-3-4(2-5(12)13)6(8)11-7/h3H,1-2H2,(H,12,13)(H2,8,10,11) QBBAXKPKJVRUTO-UHFFFAOYSA-N QBBAXKPKJVRUTO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6218576491186517 C=NC1=NC=C(C(=N1)N)CC(=O)O 0.23966008578360443 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 1,4-dihydropyrazolo[4,3-c]pyrazole-6-carboxylate 73055262 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-5-4(9-11-6)3-8-10-5/h3H,2H2,1H3,(H,8,10)(H,9,11) SYCCPRHZHHZCCM-UHFFFAOYSA-N SYCCPRHZHHZCCM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6090460823113008 CCOC(=O)C1=NNC2=C1NN=C2 0.2394501555998504 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-(7H-purin-6-yloxy)ethanol 4389913 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-4,12H,1-2H2,(H,8,9,10,11) MNOOHKFTAFVQPJ-UHFFFAOYSA-N MNOOHKFTAFVQPJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7077001202777303 C1=NC2=C(N1)C(=NC=N2)OCCO 0.24354171776270173 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(3-fluoropropylsulfanyl)-2-methylpropanoic acid 81106279 InChI=1S/C7H13FO2S/c1-6(7(9)10)5-11-4-2-3-8/h6H,2-5H2,1H3,(H,9,10) GHHINGPQCFOKPJ-UHFFFAOYSA-N GHHINGPQCFOKPJ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6142338631352945 CC(CSCCCF)C(=O)O 0.24054398249163325 0.0 1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 4-amino-5-cyano-1H-imidazole-2-carboxylate 131617684 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-10-4(3-8)5(9)11-6/h2,9H2,1H3,(H,10,11) BAQPQMFKCGIHKN-UHFFFAOYSA-N BAQPQMFKCGIHKN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6126933863522598 CCOC(=O)C1=NC(=C(N1)C#N)N 0.24021917791938585 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253837 348.0;960.0 2-[4-amino-2-(methylideneamino)pyrimidin-5-yl]acetic acid 89378322 InChI=1S/C7H8N4O2/c1-9-7-10-3-4(2-5(12)13)6(8)11-7/h3H,1-2H2,(H,12,13)(H2,8,10,11) QBBAXKPKJVRUTO-UHFFFAOYSA-N QBBAXKPKJVRUTO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6218576491186517 C=NC1=NC=C(C(=N1)N)CC(=O)O 0.2396600857836044 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 1,4-dihydropyrazolo[4,3-c]pyrazole-6-carboxylate 73055262 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-5-4(9-11-6)3-8-10-5/h3H,2H2,1H3,(H,8,10)(H,9,11) SYCCPRHZHHZCCM-UHFFFAOYSA-N SYCCPRHZHHZCCM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6090460823113008 CCOC(=O)C1=NNC2=C1NN=C2 0.23945015559985036 0.0 0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 48.01525698487681 720.0;620.0 2-(3-fluoropropylsulfanyl)butanoic acid 87341188 InChI=1S/C7H13FO2S/c1-2-6(7(9)10)11-5-3-4-8/h6H,2-5H2,1H3,(H,9,10) NMLIPJRMLIREET-UHFFFAOYSA-N NMLIPJRMLIREET UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.6426417278995074 CCC(C(=O)O)SCCCF 0.2383762585259303 0.0 2.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;101.0234:[C2H2N3O2+H]- 58.156945793040975 753.0;653.0;1674.0 2-(4-cyanotriazol-1-yl)butanoic acid 21711805 InChI=1S/C7H8N4O2/c1-2-6(7(12)13)11-4-5(3-8)9-10-11/h4,6H,2H2,1H3,(H,12,13) GDQNTCUFJASBNC-UHFFFAOYSA-N GDQNTCUFJASBNC UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5380059533256641 CCC(C(=O)O)N1C=C(N=N1)C#N 0.2380436884447099 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.56981442200125 732.0;448.0 ethyl 2-(3-fluoropropylsulfanyl)acetate 123379320 InChI=1S/C7H13FO2S/c1-2-10-7(9)6-11-5-3-4-8/h2-6H2,1H3 NOVMGGSMOQYRRJ-UHFFFAOYSA-N NOVMGGSMOQYRRJ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5936803308107151 CCOC(=O)CSCCCF 0.23781148402861624 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 1-(2-hydroxy-3-oxobutyl)-1,2,4-triazole-3-carbonitrile 127011346 InChI=1S/C7H8N4O2/c1-5(12)6(13)3-11-4-9-7(2-8)10-11/h4,6,13H,3H2,1H3 XWBZWAKELAQAJG-UHFFFAOYSA-N XWBZWAKELAQAJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.596009097839092 CC(=O)C(CN1C=NC(=N1)C#N)O 0.23670134937860376 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)ethanol 127244386 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-3-10-11-6(5)8-4-9-7/h3-4,12H,1-2H2,(H,8,9,10,11) VJTIEBWLXUZGMP-UHFFFAOYSA-N VJTIEBWLXUZGMP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6743389348385496 C1=NNC2=C1C(=NC=N2)OCCO 0.23650761917350208 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 3-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 62950120 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) UJLJODMJJCYHNG-UHFFFAOYSA-N UJLJODMJJCYHNG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5598984997830619 CC(CC(=O)O)N1C=NC(=N1)C#N 0.23647519944601525 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 57.011339265703086 712.0;348.0 (E)-3-(2,4-diaminopyrimidin-5-yl)prop-2-enoic acid 141913919 InChI=1S/C7H8N4O2/c8-6-4(1-2-5(12)13)3-10-7(9)11-6/h1-3H,(H,12,13)(H4,8,9,10,11)/b2-1+ UHMFRNVQYFFBFX-OWOJBTEDSA-N UHMFRNVQYFFBFX OWOJBTEDSA 2 C7H8N4O2 180.064726 2 5 0.5385682511889793 C1=C(C(=NC(=N1)N)N)/C=C/C(=O)O 0.23570767468154957 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H-;101.0234:[C2H2N3O2+H]- 58.15694579304098 753.0;653.0;1674.0 2-(4-cyanotriazol-1-yl)butanoic acid 21711805 InChI=1S/C7H8N4O2/c1-2-6(7(12)13)11-4-5(3-8)9-10-11/h4,6H,2H2,1H3,(H,12,13) GDQNTCUFJASBNC-UHFFFAOYSA-N GDQNTCUFJASBNC UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5380059533256641 CCC(C(=O)O)N1C=C(N=N1)C#N 0.23804368844470988 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.56981442200126 732.0;448.0 ethyl 2-(3-fluoropropylsulfanyl)acetate 123379320 InChI=1S/C7H13FO2S/c1-2-10-7(9)6-11-5-3-4-8/h2-6H2,1H3 NOVMGGSMOQYRRJ-UHFFFAOYSA-N NOVMGGSMOQYRRJ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5936803308107151 CCOC(=O)CSCCCF 0.23781148402861618 0.0 1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 1-(2-hydroxy-3-oxobutyl)-1,2,4-triazole-3-carbonitrile 127011346 InChI=1S/C7H8N4O2/c1-5(12)6(13)3-11-4-9-7(2-8)10-11/h4,6,13H,3H2,1H3 XWBZWAKELAQAJG-UHFFFAOYSA-N XWBZWAKELAQAJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.596009097839092 CC(=O)C(CN1C=NC(=N1)C#N)O 0.23670134937860374 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)ethanol 127244386 InChI=1S/C7H8N4O2/c12-1-2-13-7-5-3-10-11-6(5)8-4-9-7/h3-4,12H,1-2H2,(H,8,9,10,11) VJTIEBWLXUZGMP-UHFFFAOYSA-N VJTIEBWLXUZGMP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6743389348385496 C1=NNC2=C1C(=NC=N2)OCCO 0.23650761917350205 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 3-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 62950120 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) UJLJODMJJCYHNG-UHFFFAOYSA-N UJLJODMJJCYHNG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5598984997830619 CC(CC(=O)O)N1C=NC(=N1)C#N 0.2364751994460152 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 57.01133926570309 712.0;348.0 (E)-3-(2,4-diaminopyrimidin-5-yl)prop-2-enoic acid 141913919 InChI=1S/C7H8N4O2/c8-6-4(1-2-5(12)13)3-10-7(9)11-6/h1-3H,(H,12,13)(H4,8,9,10,11)/b2-1+ UHMFRNVQYFFBFX-OWOJBTEDSA-N UHMFRNVQYFFBFX OWOJBTEDSA 2 C7H8N4O2 180.064726 2 5 0.5385682511889793 C1=C(C(=NC(=N1)N)N)/C=C/C(=O)O 0.23570767468154952 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(2-fluoropropylsulfanyl)-2-methylpropanoic acid 84657468 InChI=1S/C7H13FO2S/c1-5(7(9)10)3-11-4-6(2)8/h5-6H,3-4H2,1-2H3,(H,9,10) MNMCHNFLDFHKSI-UHFFFAOYSA-N MNMCHNFLDFHKSI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.591128851165937 CC(CSCC(C)F)C(=O)O 0.23567236507284017 0.0 1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 41.313245372030394 708.0;1113.0 1-(4-hydroxyoxolan-3-yl)-1,2,4-triazole-3-carbonitrile 130503217 InChI=1S/C7H8N4O2/c8-1-7-9-4-11(10-7)5-2-13-3-6(5)12/h4-6,12H,2-3H2 RUACNBSJGWQZMP-UHFFFAOYSA-N RUACNBSJGWQZMP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6973775561174181 C1C(C(CO1)O)N2C=NC(=N2)C#N 0.23555742558889345 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.957204692501065 348.0;620.0 methyl 2-(3-fluoropropylsulfanyl)propanoate 87341253 InChI=1S/C7H13FO2S/c1-6(7(9)10-2)11-5-3-4-8/h6H,3-5H2,1-2H3 UEOALPQBXLQAOG-UHFFFAOYSA-N UEOALPQBXLQAOG UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5485051794627998 CC(C(=O)OC)SCCCF 0.2355442590542302 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 3-amino-2-(2-cyanoimidazol-1-yl)propanoic acid 126975081 InChI=1S/C7H8N4O2/c8-3-5(7(12)13)11-2-1-10-6(11)4-9/h1-2,5H,3,8H2,(H,12,13) LCSDRPSMLROGBD-UHFFFAOYSA-N LCSDRPSMLROGBD UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6295668977189542 C1=CN(C(=N1)C#N)C(CN)C(=O)O 0.23521760890739007 0.0 -3.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 3-(4-cyanotriazol-2-yl)butanoic acid 84022288 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-9-4-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) OWWXCDVGGDLIJR-UHFFFAOYSA-N OWWXCDVGGDLIJR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5538445546580697 CC(CC(=O)O)N1N=CC(=N1)C#N 0.23519874459879667 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 3-(4-cyanotriazol-1-yl)butanoic acid 84022289 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-4-6(3-8)9-10-11/h4-5H,2H2,1H3,(H,12,13) WZLXPFJXSVWUNL-UHFFFAOYSA-N WZLXPFJXSVWUNL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5538445546580697 CC(CC(=O)O)N1C=C(N=N1)C#N 0.23519874459879667 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 2-amino-4-cyano-1H-imidazole-5-carboxylate 112734329 InChI=1S/C7H8N4O2/c1-2-13-6(12)5-4(3-8)10-7(9)11-5/h2H2,1H3,(H3,9,10,11) UNDWVRCAXHWJGG-UHFFFAOYSA-N UNDWVRCAXHWJGG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5858059587054134 CCOC(=O)C1=C(N=C(N1)N)C#N 0.23455005032730186 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H- 44.183301087514664 696.0;866.0 (2S)-1-sulfanyloxy-3-trimethylsilylpropan-2-ol 88592100 InChI=1S/C6H16O2SSi/c1-10(2,3)5-6(7)4-8-9/h6-7,9H,4-5H2,1-3H3/t6-/m0/s1 JIPJBUGDWVIDEW-LURJTMIESA-N JIPJBUGDWVIDEW LURJTMIESA 2 C6H16O2SSi 180.064027 2 5 0.6617252402674796 C[Si](C)(C)C[C@H](COS)O 0.2341896206617367 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H- 44.183301087514664 696.0;866.0 (2R)-1-sulfanyloxy-3-trimethylsilylpropan-2-ol 88592105 InChI=1S/C6H16O2SSi/c1-10(2,3)5-6(7)4-8-9/h6-7,9H,4-5H2,1-3H3/t6-/m1/s1 JIPJBUGDWVIDEW-ZCFIWIBFSA-N JIPJBUGDWVIDEW ZCFIWIBFSA 2 C6H16O2SSi 180.064027 2 5 0.6617252402674796 C[Si](C)(C)C[C@@H](COS)O 0.2341896206617367 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 4-amino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid 83875307 InChI=1S/C7H8N4O2/c8-5-3-1-4(7(12)13)11-6(3)10-2-9-5/h2,4H,1H2,(H,12,13)(H3,8,9,10,11) IJAJKZPCWNVZED-UHFFFAOYSA-N IJAJKZPCWNVZED UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.633614596959641 C1C(NC2=NC=NC(=C21)N)C(=O)O 0.23413097142956246 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanol 12577556 InChI=1S/C7H8N4O2/c12-3-4-13-7-2-1-6-9-8-5-11(6)10-7/h1-2,5,12H,3-4H2 CWBMXDKQMOVZDV-UHFFFAOYSA-N CWBMXDKQMOVZDV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6625754694811125 C1=CC(=NN2C1=NN=C2)OCCO 0.23402733035925422 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 41.313245372030394 708.0;1113.0 1-(4-hydroxyoxolan-3-yl)-1,2,4-triazole-3-carbonitrile 130503217 InChI=1S/C7H8N4O2/c8-1-7-9-4-11(10-7)5-2-13-3-6(5)12/h4-6,12H,2-3H2 RUACNBSJGWQZMP-UHFFFAOYSA-N RUACNBSJGWQZMP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6973775561174181 C1C(C(CO1)O)N2C=NC(=N2)C#N 0.23555742558889342 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.95720469250107 348.0;620.0 methyl 2-(3-fluoropropylsulfanyl)propanoate 87341253 InChI=1S/C7H13FO2S/c1-6(7(9)10-2)11-5-3-4-8/h6H,3-5H2,1-2H3 UEOALPQBXLQAOG-UHFFFAOYSA-N UEOALPQBXLQAOG UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5485051794627998 CC(C(=O)OC)SCCCF 0.2355442590542302 0.0 1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 3-amino-2-(2-cyanoimidazol-1-yl)propanoic acid 126975081 InChI=1S/C7H8N4O2/c8-3-5(7(12)13)11-2-1-10-6(11)4-9/h1-2,5H,3,8H2,(H,12,13) LCSDRPSMLROGBD-UHFFFAOYSA-N LCSDRPSMLROGBD UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6295668977189542 C1=CN(C(=N1)C#N)C(CN)C(=O)O 0.23521760890739005 0.0 -3.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 3-(4-cyanotriazol-2-yl)butanoic acid 84022288 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-9-4-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) OWWXCDVGGDLIJR-UHFFFAOYSA-N OWWXCDVGGDLIJR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5538445546580697 CC(CC(=O)O)N1N=CC(=N1)C#N 0.23519874459879664 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 3-(4-cyanotriazol-1-yl)butanoic acid 84022289 InChI=1S/C7H8N4O2/c1-5(2-7(12)13)11-4-6(3-8)9-10-11/h4-5H,2H2,1H3,(H,12,13) WZLXPFJXSVWUNL-UHFFFAOYSA-N WZLXPFJXSVWUNL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5538445546580697 CC(CC(=O)O)N1C=C(N=N1)C#N 0.23519874459879664 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 2-amino-4-cyano-1H-imidazole-5-carboxylate 112734329 InChI=1S/C7H8N4O2/c1-2-13-6(12)5-4(3-8)10-7(9)11-5/h2H2,1H3,(H3,9,10,11) UNDWVRCAXHWJGG-UHFFFAOYSA-N UNDWVRCAXHWJGG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5858059587054134 CCOC(=O)C1=C(N=C(N1)N)C#N 0.2345500503273018 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H- 44.183301087514664 696.0;866.0 (2S)-1-sulfanyloxy-3-trimethylsilylpropan-2-ol 88592100 InChI=1S/C6H16O2SSi/c1-10(2,3)5-6(7)4-8-9/h6-7,9H,4-5H2,1-3H3/t6-/m0/s1 JIPJBUGDWVIDEW-LURJTMIESA-N JIPJBUGDWVIDEW LURJTMIESA 2 C6H16O2SSi 180.064027 2 5 0.6617252402674796 C[Si](C)(C)C[C@H](COS)O 0.23418962066173668 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H6O2-2H]-H- 44.183301087514664 696.0;866.0 (2R)-1-sulfanyloxy-3-trimethylsilylpropan-2-ol 88592105 InChI=1S/C6H16O2SSi/c1-10(2,3)5-6(7)4-8-9/h6-7,9H,4-5H2,1-3H3/t6-/m1/s1 JIPJBUGDWVIDEW-ZCFIWIBFSA-N JIPJBUGDWVIDEW ZCFIWIBFSA 2 C6H16O2SSi 180.064027 2 5 0.6617252402674796 C[Si](C)(C)C[C@@H](COS)O 0.23418962066173668 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 4-amino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid 83875307 InChI=1S/C7H8N4O2/c8-5-3-1-4(7(12)13)11-6(3)10-2-9-5/h2,4H,1H2,(H,12,13)(H3,8,9,10,11) IJAJKZPCWNVZED-UHFFFAOYSA-N IJAJKZPCWNVZED UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.633614596959641 C1C(NC2=NC=NC(=C21)N)C(=O)O 0.2341309714295624 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanol 12577556 InChI=1S/C7H8N4O2/c12-3-4-13-7-2-1-6-9-8-5-11(6)10-7/h1-2,5,12H,3-4H2 CWBMXDKQMOVZDV-UHFFFAOYSA-N CWBMXDKQMOVZDV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6625754694811125 C1=CC(=NN2C1=NN=C2)OCCO 0.23402733035925416 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.86129060563177 796.0;632.0 4-fluorobutyl 3-sulfanylpropanoate 59031852 InChI=1S/C7H13FO2S/c8-4-1-2-5-10-7(9)3-6-11/h11H,1-6H2 WLWIYINIKKKCOF-UHFFFAOYSA-N WLWIYINIKKKCOF UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.63328180383321 C(CCF)COC(=O)CCS 0.2339302644110478 0.0 1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 2-amino-3-(2-cyanoimidazol-1-yl)propanoic acid 80277969 InChI=1S/C7H8N4O2/c8-3-6-10-1-2-11(6)4-5(9)7(12)13/h1-2,5H,4,9H2,(H,12,13) JRMYKFLXMJFKGB-UHFFFAOYSA-N JRMYKFLXMJFKGB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6199732986543492 C1=CN(C(=N1)C#N)CC(C(=O)O)N 0.2331948294180728 0.0 -3.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 3-amino-4-cyano-1H-pyrazole-5-carboxylate 131501683 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-4(3-8)6(9)11-10-5/h2H2,1H3,(H3,9,10,11) UUOMXZRRZOBDFQ-UHFFFAOYSA-N UUOMXZRRZOBDFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5792052731391223 CCOC(=O)C1=C(C(=NN1)N)C#N 0.23315831701751755 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 2-amino-3-(2-cyanoimidazol-1-yl)propanoic acid 80277969 InChI=1S/C7H8N4O2/c8-3-6-10-1-2-11(6)4-5(9)7(12)13/h1-2,5H,4,9H2,(H,12,13) JRMYKFLXMJFKGB-UHFFFAOYSA-N JRMYKFLXMJFKGB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6199732986543492 C1=CN(C(=N1)C#N)CC(C(=O)O)N 0.23319482941807276 0.0 -3.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 3-amino-4-cyano-1H-pyrazole-5-carboxylate 131501683 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-4(3-8)6(9)11-10-5/h2H2,1H3,(H3,9,10,11) UUOMXZRRZOBDFQ-UHFFFAOYSA-N UUOMXZRRZOBDFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5792052731391223 CCOC(=O)C1=C(C(=NN1)N)C#N 0.23315831701751752 0.0 0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 54.44867214734535 348.0;696.0 methyl 3-(2-fluoroethylsulfanyl)-2-methylpropanoate 79035179 InChI=1S/C7H13FO2S/c1-6(7(9)10-2)5-11-4-3-8/h6H,3-5H2,1-2H3 HTPGFGLPIJMVEP-UHFFFAOYSA-N HTPGFGLPIJMVEP UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.551514722071149 CC(CSCCF)C(=O)OC 0.23294663497910556 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.78666754440092 765.0;405.0 5-amino-1-(2-methoxyacetyl)pyrazole-4-carbonitrile 110470521 InChI=1S/C7H8N4O2/c1-13-4-6(12)11-7(9)5(2-8)3-10-11/h3H,4,9H2,1H3 SMPSWRJXKFNHIG-UHFFFAOYSA-N SMPSWRJXKFNHIG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5577711365665079 COCC(=O)N1C(=C(C=N1)C#N)N 0.23284737114117454 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 3-amino-2-(4-cyanopyrazol-1-yl)propanoic acid 130572808 InChI=1S/C7H8N4O2/c8-1-5-3-10-11(4-5)6(2-9)7(12)13/h3-4,6H,2,9H2,(H,12,13) SODTXBYAXXFQTQ-UHFFFAOYSA-N SODTXBYAXXFQTQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6177456113997583 C1=C(C=NN1C(CN)C(=O)O)C#N 0.2327251287294308 0.0 -3.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 52.720690086376905 720.0;448.0 1-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazole-3-carbonitrile 131152454 InChI=1S/C7H8N4O2/c8-3-6-9-5-11(10-6)4-7-12-1-2-13-7/h5,7H,1-2,4H2 CSPSBVCXBNLCQX-UHFFFAOYSA-N CSPSBVCXBNLCQX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5659441233094968 C1COC(O1)CN2C=NC(=N2)C#N 0.23228665959590794 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 45120902 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13) NGCDCGBCKUTWHN-UHFFFAOYSA-N NGCDCGBCKUTWHN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6229776547363348 C1C(N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284757 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (6R)-4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 94065345 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13)/t4-/m1/s1 NGCDCGBCKUTWHN-SCSAIBSYSA-N NGCDCGBCKUTWHN SCSAIBSYSA 2 C7H8N4O2 180.064726 2 5 0.6229776547363348 C1[C@@H](N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284757 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (6S)-4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 94065346 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13)/t4-/m0/s1 NGCDCGBCKUTWHN-BYPYZUCNSA-N NGCDCGBCKUTWHN BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.6229776547363348 C1[C@H](N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284757 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (2S)-2-(cyanoamino)-3-(1H-imidazol-5-yl)propanoic acid 140521052 InChI=1S/C7H8N4O2/c8-3-10-6(7(12)13)1-5-2-9-4-11-5/h2,4,6,10H,1H2,(H,9,11)(H,12,13)/t6-/m0/s1 OFDDNRFCJNLITM-LURJTMIESA-N OFDDNRFCJNLITM LURJTMIESA 2 C7H8N4O2 180.064726 2 5 0.6226500699541919 C1=C(NC=N1)C[C@@H](C(=O)O)NC#N 0.23181913619574335 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.692187627918386 808.0;448.0 1-(3-methoxy-2-oxopropyl)-1,2,4-triazole-3-carbonitrile 107507763 InChI=1S/C7H8N4O2/c1-13-4-6(12)3-11-5-9-7(2-8)10-11/h5H,3-4H2,1H3 GRSHHBLTHPALAJ-UHFFFAOYSA-N GRSHHBLTHPALAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5737863862940804 COCC(=O)CN1C=NC(=N1)C#N 0.2317365098108567 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(3-cyano-1,2,4-triazol-1-yl)-2-methylpropanoic acid 62950121 InChI=1S/C7H8N4O2/c1-5(7(12)13)3-11-4-9-6(2-8)10-11/h4-5H,3H2,1H3,(H,12,13) ACNFNNCOHZVZNV-UHFFFAOYSA-N ACNFNNCOHZVZNV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5718425021005534 CC(CN1C=NC(=N1)C#N)C(=O)O 0.23160590043839405 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 53.52896351842678 753.0;1242.0;1070.0 prop-2-ynyl N-(5-methyl-1H-1,2,4-triazol-3-yl)carbamate 131003690 InChI=1S/C7H8N4O2/c1-3-4-13-7(12)9-6-8-5(2)10-11-6/h1H,4H2,2H3,(H2,8,9,10,11,12) WMLHFTWYDVDKLY-UHFFFAOYSA-N WMLHFTWYDVDKLY UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5543949961940526 CC1=NC(=NN1)NC(=O)OCC#C 0.23158336708190672 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-([1,2,4]triazolo[1,5-b]pyridazin-6-yloxy)ethanol 22989236 InChI=1S/C7H8N4O2/c12-3-4-13-7-2-1-6-8-5-9-11(6)10-7/h1-2,5,12H,3-4H2 QFNVCKHKFCXTLU-UHFFFAOYSA-N QFNVCKHKFCXTLU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6509174303996935 C1=CC(=NN2C1=NC=N2)OCCO 0.2315692703360293 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.78666754440093 765.0;405.0 5-amino-1-(2-methoxyacetyl)pyrazole-4-carbonitrile 110470521 InChI=1S/C7H8N4O2/c1-13-4-6(12)11-7(9)5(2-8)3-10-11/h3H,4,9H2,1H3 SMPSWRJXKFNHIG-UHFFFAOYSA-N SMPSWRJXKFNHIG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5577711365665079 COCC(=O)N1C(=C(C=N1)C#N)N 0.23284737114117451 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 3-amino-2-(4-cyanopyrazol-1-yl)propanoic acid 130572808 InChI=1S/C7H8N4O2/c8-1-5-3-10-11(4-5)6(2-9)7(12)13/h3-4,6H,2,9H2,(H,12,13) SODTXBYAXXFQTQ-UHFFFAOYSA-N SODTXBYAXXFQTQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6177456113997583 C1=C(C=NN1C(CN)C(=O)O)C#N 0.23272512872943077 0.0 -3.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 52.720690086376905 720.0;448.0 1-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazole-3-carbonitrile 131152454 InChI=1S/C7H8N4O2/c8-3-6-9-5-11(10-6)4-7-12-1-2-13-7/h5,7H,1-2,4H2 CSPSBVCXBNLCQX-UHFFFAOYSA-N CSPSBVCXBNLCQX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5659441233094968 C1COC(O1)CN2C=NC(=N2)C#N 0.2322866595959079 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 45120902 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13) NGCDCGBCKUTWHN-UHFFFAOYSA-N NGCDCGBCKUTWHN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6229776547363348 C1C(N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284752 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (6R)-4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 94065345 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13)/t4-/m1/s1 NGCDCGBCKUTWHN-SCSAIBSYSA-N NGCDCGBCKUTWHN SCSAIBSYSA 2 C7H8N4O2 180.064726 2 5 0.6229776547363348 C1[C@@H](N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284752 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (6S)-4-amino-6,7-dihydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid 94065346 InChI=1S/C7H8N4O2/c8-6-5-3(9-2-10-5)1-4(11-6)7(12)13/h2,4H,1H2,(H2,8,11)(H,9,10)(H,12,13)/t4-/m0/s1 NGCDCGBCKUTWHN-BYPYZUCNSA-N NGCDCGBCKUTWHN BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.6229776547363348 C1[C@H](N=C(C2=C1NC=N2)N)C(=O)O 0.23188820639284752 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (2S)-2-(cyanoamino)-3-(1H-imidazol-5-yl)propanoic acid 140521052 InChI=1S/C7H8N4O2/c8-3-10-6(7(12)13)1-5-2-9-4-11-5/h2,4,6,10H,1H2,(H,9,11)(H,12,13)/t6-/m0/s1 OFDDNRFCJNLITM-LURJTMIESA-N OFDDNRFCJNLITM LURJTMIESA 2 C7H8N4O2 180.064726 2 5 0.6226500699541919 C1=C(NC=N1)C[C@@H](C(=O)O)NC#N 0.2318191361957433 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.69218762791839 808.0;448.0 1-(3-methoxy-2-oxopropyl)-1,2,4-triazole-3-carbonitrile 107507763 InChI=1S/C7H8N4O2/c1-13-4-6(12)3-11-5-9-7(2-8)10-11/h5H,3-4H2,1H3 GRSHHBLTHPALAJ-UHFFFAOYSA-N GRSHHBLTHPALAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5737863862940804 COCC(=O)CN1C=NC(=N1)C#N 0.2317365098108567 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(3-cyano-1,2,4-triazol-1-yl)-2-methylpropanoic acid 62950121 InChI=1S/C7H8N4O2/c1-5(7(12)13)3-11-4-9-6(2-8)10-11/h4-5H,3H2,1H3,(H,12,13) ACNFNNCOHZVZNV-UHFFFAOYSA-N ACNFNNCOHZVZNV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5718425021005534 CC(CN1C=NC(=N1)C#N)C(=O)O 0.23160590043839402 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;101.0234_103.0 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 53.52896351842679 753.0;1242.0;1070.0 prop-2-ynyl N-(5-methyl-1H-1,2,4-triazol-3-yl)carbamate 131003690 InChI=1S/C7H8N4O2/c1-3-4-13-7(12)9-6-8-5(2)10-11-6/h1H,4H2,2H3,(H2,8,9,10,11,12) WMLHFTWYDVDKLY-UHFFFAOYSA-N WMLHFTWYDVDKLY UHFFFAOYSA 2 C7H8N4O2 180.064726 3 5 0.5543949961940526 CC1=NC(=NN1)NC(=O)OCC#C 0.2315833670819067 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.02388777434598 460.0;1325.0 2-([1,2,4]triazolo[1,5-b]pyridazin-6-yloxy)ethanol 22989236 InChI=1S/C7H8N4O2/c12-3-4-13-7-2-1-6-8-5-9-11(6)10-7/h1-2,5,12H,3-4H2 QFNVCKHKFCXTLU-UHFFFAOYSA-N QFNVCKHKFCXTLU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6509174303996935 C1=CC(=NN2C1=NC=N2)OCCO 0.23156927033602925 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 ethyl (NE)-N-pyrimidin-2-yliminocarbamate 10511566 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-6-8-4-3-5-9-6/h3-5H,2H2,1H3/b11-10+ OZUGOOUDRPRHFN-ZHACJKMWSA-N OZUGOOUDRPRHFN ZHACJKMWSA 2 C7H8N4O2 180.064726 2 5 0.5500612489509972 CCOC(=O)/N=N/C1=NC=CC=N1 0.2315245826015807 0.0 1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 ethyl N-pyrimidin-2-yliminocarbamate 85166792 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-6-8-4-3-5-9-6/h3-5H,2H2,1H3 OZUGOOUDRPRHFN-UHFFFAOYSA-N OZUGOOUDRPRHFN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5500612489509972 CCOC(=O)N=NC1=NC=CC=N1 0.2315245826015807 0.0 1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 2-amino-3-(4-cyanopyrazol-1-yl)propanoic acid 84022287 InChI=1S/C7H8N4O2/c8-1-5-2-10-11(3-5)4-6(9)7(12)13/h2-3,6H,4,9H2,(H,12,13) CSVULEFUSRUZPN-UHFFFAOYSA-N CSVULEFUSRUZPN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6088642636616378 C1=C(C=NN1CC(C(=O)O)N)C#N 0.230852525140185 0.0 -3.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 3-(2-aminopyrimidin-4-yl)-1,3-oxazolidin-2-one 130336778 InChI=1S/C7H8N4O2/c8-6-9-2-1-5(10-6)11-3-4-13-7(11)12/h1-2H,3-4H2,(H2,8,9,10) XNDIUJXBPZSJFL-UHFFFAOYSA-N XNDIUJXBPZSJFL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6080674532367624 C1COC(=O)N1C2=NC(=NC=C2)N 0.23068452022634 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 2-fluoro-2-propylsulfanylacetate 79356398 InChI=1S/C7H13FO2S/c1-3-5-11-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3 CJXTXQQRLBZFFI-UHFFFAOYSA-N CJXTXQQRLBZFFI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5658981654457935 CCCSC(C(=O)OCC)F 0.23035255618438957 0.0 2.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 2-amino-3-(4-cyanopyrazol-1-yl)propanoic acid 84022287 InChI=1S/C7H8N4O2/c8-1-5-2-10-11(3-5)4-6(9)7(12)13/h2-3,6H,4,9H2,(H,12,13) CSVULEFUSRUZPN-UHFFFAOYSA-N CSVULEFUSRUZPN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6088642636616378 C1=C(C=NN1CC(C(=O)O)N)C#N 0.23085252514018498 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 47.82769774812253 753.0;610.0 3-(2-aminopyrimidin-4-yl)-1,3-oxazolidin-2-one 130336778 InChI=1S/C7H8N4O2/c8-6-9-2-1-5(10-6)11-3-4-13-7(11)12/h1-2H,3-4H2,(H2,8,9,10) XNDIUJXBPZSJFL-UHFFFAOYSA-N XNDIUJXBPZSJFL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6080674532367624 C1COC(=O)N1C2=NC(=NC=C2)N 0.23068452022633998 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 2-fluoro-2-propylsulfanylacetate 79356398 InChI=1S/C7H13FO2S/c1-3-5-11-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3 CJXTXQQRLBZFFI-UHFFFAOYSA-N CJXTXQQRLBZFFI UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5658981654457935 CCCSC(C(=O)OCC)F 0.23035255618438955 0.0 2.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(4-cyanotriazol-2-yl)-2-methylpropanoic acid 84022290 InChI=1S/C7H8N4O2/c1-5(7(12)13)4-11-9-3-6(2-8)10-11/h3,5H,4H2,1H3,(H,12,13) LOXVWPIFYBLBJG-UHFFFAOYSA-N LOXVWPIFYBLBJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5656152505217019 CC(CN1N=CC(=N1)C#N)C(=O)O 0.23029290448310202 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 3-(4-cyanotriazol-1-yl)-2-methylpropanoic acid 84022291 InChI=1S/C7H8N4O2/c1-5(7(12)13)3-11-4-6(2-8)9-10-11/h4-5H,3H2,1H3,(H,12,13) MLWSZOVNLKNQJQ-UHFFFAOYSA-N MLWSZOVNLKNQJQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5656152505217019 CC(CN1C=C(N=N1)C#N)C(=O)O 0.23029290448310202 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.17300994897382 765.0;448.0 ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate 60710264 InChI=1S/C7H8N4O2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11/h5H,2,4H2,1H3 XOJPMYICABHJRO-UHFFFAOYSA-N XOJPMYICABHJRO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5594687713253076 CCOC(=O)CN1C=NC(=N1)C#N 0.2297478949602248 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 2-amino-3-(4-cyano-1H-imidazol-5-yl)propanoic acid 86081880 InChI=1S/C7H8N4O2/c8-2-6-5(10-3-11-6)1-4(9)7(12)13/h3-4H,1,9H2,(H,10,11)(H,12,13) IGKKQXLCDLFMBL-UHFFFAOYSA-N IGKKQXLCDLFMBL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.611687777072903 C1=NC(=C(N1)CC(C(=O)O)N)C#N 0.22950777201981365 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (2S)-2-amino-3-(4-cyano-1H-imidazol-5-yl)propanoic acid 131149031 InChI=1S/C7H8N4O2/c8-2-6-5(10-3-11-6)1-4(9)7(12)13/h3-4H,1,9H2,(H,10,11)(H,12,13)/t4-/m0/s1 IGKKQXLCDLFMBL-BYPYZUCNSA-N IGKKQXLCDLFMBL BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.611687777072903 C1=NC(=C(N1)C[C@@H](C(=O)O)N)C#N 0.22950777201981365 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 52.17300994897383 765.0;448.0 ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate 60710264 InChI=1S/C7H8N4O2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11/h5H,2,4H2,1H3 XOJPMYICABHJRO-UHFFFAOYSA-N XOJPMYICABHJRO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5594687713253076 CCOC(=O)CN1C=NC(=N1)C#N 0.2297478949602248 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 2-amino-3-(4-cyano-1H-imidazol-5-yl)propanoic acid 86081880 InChI=1S/C7H8N4O2/c8-2-6-5(10-3-11-6)1-4(9)7(12)13/h3-4H,1,9H2,(H,10,11)(H,12,13) IGKKQXLCDLFMBL-UHFFFAOYSA-N IGKKQXLCDLFMBL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.611687777072903 C1=NC(=C(N1)CC(C(=O)O)N)C#N 0.22950777201981365 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (2S)-2-amino-3-(4-cyano-1H-imidazol-5-yl)propanoic acid 131149031 InChI=1S/C7H8N4O2/c8-2-6-5(10-3-11-6)1-4(9)7(12)13/h3-4H,1,9H2,(H,10,11)(H,12,13)/t4-/m0/s1 IGKKQXLCDLFMBL-BYPYZUCNSA-N IGKKQXLCDLFMBL BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.611687777072903 C1=NC(=C(N1)C[C@@H](C(=O)O)N)C#N 0.22950777201981365 0.0 -3.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 51.165323282402 348.0;917.0 methyl 2-amino-5-(cyanomethyl)-1H-imidazole-4-carboxylate 54031436 InChI=1S/C7H8N4O2/c1-13-6(12)5-4(2-3-8)10-7(9)11-5/h2H2,1H3,(H3,9,10,11) LFWJUAXQJZHSNB-UHFFFAOYSA-N LFWJUAXQJZHSNB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5679156671605188 COC(=O)C1=C(NC(=N1)N)CC#N 0.2293698299073692 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 2-amino-3-(2-cyano-1H-imidazol-5-yl)propanoic acid 85998427 InChI=1S/C7H8N4O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1,9H2,(H,10,11)(H,12,13) BEXZRBOMKQMLBW-UHFFFAOYSA-N BEXZRBOMKQMLBW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6056961134034581 C1=C(NC(=N1)C#N)CC(C(=O)O)N 0.22824444901706742 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (2S)-2-amino-3-(2-cyano-1H-imidazol-5-yl)propanoic acid 130740532 InChI=1S/C7H8N4O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1,9H2,(H,10,11)(H,12,13)/t5-/m0/s1 BEXZRBOMKQMLBW-YFKPBYRVSA-N BEXZRBOMKQMLBW YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.6056961134034581 C1=C(NC(=N1)C#N)C[C@@H](C(=O)O)N 0.22824444901706742 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 2-[(4-cyano-1H-pyrazol-5-yl)amino]propanoic acid 133640226 InChI=1S/C7H8N4O2/c1-4(7(12)13)10-6-5(2-8)3-9-11-6/h3-4H,1H3,(H,12,13)(H2,9,10,11) BXXDKNCONMMHSC-UHFFFAOYSA-N BXXDKNCONMMHSC UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5343294198430314 CC(C(=O)O)NC1=C(C=NN1)C#N 0.2282075770612467 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate 136575652 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-3H2,1H3,(H,9,10,11) QCOCBASJZWLQAJ-UHFFFAOYSA-N QCOCBASJZWLQAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5477070912296592 CCOC(=O)C1=NNC(=N1)CC#N 0.22651702672717014 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 2-fluoro-2-propan-2-ylsulfanylacetate 79356964 InChI=1S/C7H13FO2S/c1-4-10-7(9)6(8)11-5(2)3/h5-6H,4H2,1-3H3 YKYPLRHIGXOALT-UHFFFAOYSA-N YKYPLRHIGXOALT UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5465999758694084 CCOC(=O)C(F)SC(C)C 0.22628359501630307 0.0 2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 3-diazo-5-methylpyrazole-4-carboxylate 71324985 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-4(2)10-11-6(5)9-8/h3H2,1-2H3 PXJMDNQOHRIOIX-UHFFFAOYSA-N PXJMDNQOHRIOIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5448315236474184 CCOC(=O)C1=C(N=NC1=[N+]=[N-])C 0.22591072255640668 0.0 1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 methyl 2-(3-cyano-1,2,4-triazol-1-yl)propanoate 62950487 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3 JIGMFAVKJWXZLU-UHFFFAOYSA-N JIGMFAVKJWXZLU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 CC(C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704228 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 methyl (2R)-2-(3-cyano-1,2,4-triazol-1-yl)propanoate 107427713 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3/t5-/m1/s1 JIGMFAVKJWXZLU-RXMQYKEDSA-N JIGMFAVKJWXZLU RXMQYKEDSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 C[C@H](C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704228 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 methyl (2S)-2-(3-cyano-1,2,4-triazol-1-yl)propanoate 107427714 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3/t5-/m0/s1 JIGMFAVKJWXZLU-YFKPBYRVSA-N JIGMFAVKJWXZLU YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 C[C@@H](C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704228 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 2-(3-methyl-4H-pyrrolo[2,3-d]triazol-5-yl)acetic acid 137182458 InChI=1S/C7H8N4O2/c1-11-7-5(9-10-11)2-4(8-7)3-6(12)13/h2,8H,3H2,1H3,(H,12,13) VUUZMESVDIFQOR-UHFFFAOYSA-N VUUZMESVDIFQOR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5787838373387725 CN1C2=C(C=C(N2)CC(=O)O)N=N1 0.22519225318431135 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 2-amino-3-(2-cyano-1H-imidazol-5-yl)propanoic acid 85998427 InChI=1S/C7H8N4O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1,9H2,(H,10,11)(H,12,13) BEXZRBOMKQMLBW-UHFFFAOYSA-N BEXZRBOMKQMLBW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6056961134034581 C1=C(NC(=N1)C#N)CC(C(=O)O)N 0.22824444901706736 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (2S)-2-amino-3-(2-cyano-1H-imidazol-5-yl)propanoic acid 130740532 InChI=1S/C7H8N4O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1,9H2,(H,10,11)(H,12,13)/t5-/m0/s1 BEXZRBOMKQMLBW-YFKPBYRVSA-N BEXZRBOMKQMLBW YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.6056961134034581 C1=C(NC(=N1)C#N)C[C@@H](C(=O)O)N 0.22824444901706736 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 53.92799908410258 753.0;405.0 2-[(4-cyano-1H-pyrazol-5-yl)amino]propanoic acid 133640226 InChI=1S/C7H8N4O2/c1-4(7(12)13)10-6-5(2-8)3-9-11-6/h3-4H,1H3,(H,12,13)(H2,9,10,11) BXXDKNCONMMHSC-UHFFFAOYSA-N BXXDKNCONMMHSC UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5343294198430314 CC(C(=O)O)NC1=C(C=NN1)C#N 0.22820757706124667 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate 136575652 InChI=1S/C7H8N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-3H2,1H3,(H,9,10,11) QCOCBASJZWLQAJ-UHFFFAOYSA-N QCOCBASJZWLQAJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5477070912296592 CCOC(=O)C1=NNC(=N1)CC#N 0.2265170267271701 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 2-fluoro-2-propan-2-ylsulfanylacetate 79356964 InChI=1S/C7H13FO2S/c1-4-10-7(9)6(8)11-5(2)3/h5-6H,4H2,1-3H3 YKYPLRHIGXOALT-UHFFFAOYSA-N YKYPLRHIGXOALT UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5465999758694084 CCOC(=O)C(F)SC(C)C 0.22628359501630305 0.0 2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 3-diazo-5-methylpyrazole-4-carboxylate 71324985 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-4(2)10-11-6(5)9-8/h3H2,1-2H3 PXJMDNQOHRIOIX-UHFFFAOYSA-N PXJMDNQOHRIOIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5448315236474184 CCOC(=O)C1=C(N=NC1=[N+]=[N-])C 0.22591072255640665 0.0 1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 methyl 2-(3-cyano-1,2,4-triazol-1-yl)propanoate 62950487 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3 JIGMFAVKJWXZLU-UHFFFAOYSA-N JIGMFAVKJWXZLU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 CC(C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704222 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 methyl (2R)-2-(3-cyano-1,2,4-triazol-1-yl)propanoate 107427713 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3/t5-/m1/s1 JIGMFAVKJWXZLU-RXMQYKEDSA-N JIGMFAVKJWXZLU RXMQYKEDSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 C[C@H](C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704222 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 55.270512364216515 348.0;653.0 methyl (2S)-2-(3-cyano-1,2,4-triazol-1-yl)propanoate 107427714 InChI=1S/C7H8N4O2/c1-5(7(12)13-2)11-4-9-6(3-8)10-11/h4-5H,1-2H3/t5-/m0/s1 JIGMFAVKJWXZLU-YFKPBYRVSA-N JIGMFAVKJWXZLU YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 C[C@@H](C(=O)OC)N1C=NC(=N1)C#N 0.22528260498704222 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 2-(3-methyl-4H-pyrrolo[2,3-d]triazol-5-yl)acetic acid 137182458 InChI=1S/C7H8N4O2/c1-11-7-5(9-10-11)2-4(8-7)3-6(12)13/h2,8H,3H2,1H3,(H,12,13) VUUZMESVDIFQOR-UHFFFAOYSA-N VUUZMESVDIFQOR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5787838373387725 CN1C2=C(C=C(N2)CC(=O)O)N=N1 0.2251922531843113 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 2-(3-amino-4-cyano-1H-pyrazol-5-yl)propanoic acid 83856462 InChI=1S/C7H8N4O2/c1-3(7(12)13)5-4(2-8)6(9)11-10-5/h3H,1H3,(H,12,13)(H3,9,10,11) JHZJKVWSUJNHTE-UHFFFAOYSA-N JHZJKVWSUJNHTE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5408181591883591 CC(C1=C(C(=NN1)N)C#N)C(=O)O 0.22506451757574497 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H5N3O2-H]-H- 50.705892802915415 222.0;710.0 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl acetate 68303248 InChI=1S/C7H8N4O2/c1-5(12)13-11-7-6(9-10-11)3-2-4-8-7/h2-4,9-10H,1H3 JEGROGCSVAPNHH-UHFFFAOYSA-N JEGROGCSVAPNHH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5489481553999143 CC(=O)ON1C2=C(C=CC=N2)NN1 0.22438621698641859 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 (3Z)-3-[(1H-1,2,4-triazol-5-ylamino)methylidene]oxolan-2-one 110273531 InChI=1S/C7H8N4O2/c12-6-5(1-2-13-6)3-8-7-9-4-10-11-7/h3-4H,1-2H2,(H2,8,9,10,11)/b5-3- ORDQCRYOXJYZJV-HYXAFXHYSA-N ORDQCRYOXJYZJV HYXAFXHYSA 2 C7H8N4O2 180.064726 2 5 0.5999836082889208 C\1COC(=O)/C1=C\NC2=NC=NN2 0.2242253414925892 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 5-amino-1-cyanopyrazole-4-carboxylate 131501681 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-3-10-11(4-8)6(5)9/h3H,2,9H2,1H3 GEPAZSVLBINHBJ-UHFFFAOYSA-N GEPAZSVLBINHBJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5360221907014581 CCOC(=O)C1=C(N(N=C1)C#N)N 0.22405330305433482 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.33507688794721 973.0;1573.0 2-(methylamino)-8H-pyrimido[5,4-b][1,4]oxazin-7-one 145350696 InChI=1S/C7H8N4O2/c1-8-7-9-2-4-6(11-7)10-5(12)3-13-4/h2H,3H2,1H3,(H2,8,9,10,11,12) KWNPDDULMWRTQZ-UHFFFAOYSA-N KWNPDDULMWRTQZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7023822504912387 CNC1=NC=C2C(=N1)NC(=O)CO2 0.2238038468272192 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569998 973.0;1837.0 4-amino-2-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one 14638233 InChI=1S/C7H8N4O2/c1-3-9-6(8)5-7(10-3)11-4(12)2-13-5/h2H2,1H3,(H3,8,9,10,11,12) OSMZXENCFUVWAR-UHFFFAOYSA-N OSMZXENCFUVWAR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7143523717754555 CC1=NC(=C2C(=N1)NC(=O)CO2)N 0.22355346581451188 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid 83856514 InChI=1S/C7H8N4O2/c1-11-7(9)4(3-8)5(10-11)2-6(12)13/h2,9H2,1H3,(H,12,13) SXMKDOPNQQBHEH-UHFFFAOYSA-N SXMKDOPNQQBHEH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5695573849273687 CN1C(=C(C(=N1)CC(=O)O)C#N)N 0.2232468853852957 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H5N3O2-H]-H- 50.70589280291543 222.0;710.0 1,2-dihydrotriazolo[4,5-b]pyridin-3-yl acetate 68303248 InChI=1S/C7H8N4O2/c1-5(12)13-11-7-6(9-10-11)3-2-4-8-7/h2-4,9-10H,1H3 JEGROGCSVAPNHH-UHFFFAOYSA-N JEGROGCSVAPNHH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5489481553999143 CC(=O)ON1C2=C(C=CC=N2)NN1 0.22438621698641859 0.0 1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 (3Z)-3-[(1H-1,2,4-triazol-5-ylamino)methylidene]oxolan-2-one 110273531 InChI=1S/C7H8N4O2/c12-6-5(1-2-13-6)3-8-7-9-4-10-11-7/h3-4H,1-2H2,(H2,8,9,10,11)/b5-3- ORDQCRYOXJYZJV-HYXAFXHYSA-N ORDQCRYOXJYZJV HYXAFXHYSA 2 C7H8N4O2 180.064726 2 5 0.5999836082889208 C\1COC(=O)/C1=C\NC2=NC=NN2 0.22422534149258916 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 5-amino-1-cyanopyrazole-4-carboxylate 131501681 InChI=1S/C7H8N4O2/c1-2-13-7(12)5-3-10-11(4-8)6(5)9/h3H,2,9H2,1H3 GEPAZSVLBINHBJ-UHFFFAOYSA-N GEPAZSVLBINHBJ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5360221907014581 CCOC(=O)C1=C(N(N=C1)C#N)N 0.2240533030543348 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.33507688794722 973.0;1573.0 2-(methylamino)-8H-pyrimido[5,4-b][1,4]oxazin-7-one 145350696 InChI=1S/C7H8N4O2/c1-8-7-9-2-4-6(11-7)10-5(12)3-13-4/h2H,3H2,1H3,(H2,8,9,10,11,12) KWNPDDULMWRTQZ-UHFFFAOYSA-N KWNPDDULMWRTQZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7023822504912387 CNC1=NC=C2C(=N1)NC(=O)CO2 0.2238038468272192 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569999 973.0;1837.0 4-amino-2-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one 14638233 InChI=1S/C7H8N4O2/c1-3-9-6(8)5-7(10-3)11-4(12)2-13-5/h2H2,1H3,(H3,8,9,10,11,12) OSMZXENCFUVWAR-UHFFFAOYSA-N OSMZXENCFUVWAR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7143523717754555 CC1=NC(=C2C(=N1)NC(=O)CO2)N 0.22355346581451188 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid 83856514 InChI=1S/C7H8N4O2/c1-11-7(9)4(3-8)5(10-11)2-6(12)13/h2,9H2,1H3,(H,12,13) SXMKDOPNQQBHEH-UHFFFAOYSA-N SXMKDOPNQQBHEH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5695573849273687 CN1C(=C(C(=N1)CC(=O)O)C#N)N 0.22324688538529563 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl 3-(2-methyltetrazol-5-yl)prop-2-ynoate 127014338 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-4-6-8-10-11(2)9-6/h3H2,1-2H3 ZVYRMFOVRMANTM-UHFFFAOYSA-N ZVYRMFOVRMANTM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5290652496325678 CCOC(=O)C#CC1=NN(N=N1)C 0.2225864544183042 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 2-(2-methyl-1H-imidazo[1,2-b][1,2,4]triazol-5-yl)acetic acid 84110111 InChI=1S/C7H8N4O2/c1-4-8-7-9-5(2-6(12)13)3-11(7)10-4/h3H,2H2,1H3,(H,12,13)(H,8,9,10) OYMONYCKCGSMES-UHFFFAOYSA-N OYMONYCKCGSMES UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5655428024407695 CC1=NC2=NC(=CN2N1)CC(=O)O 0.22240042358744694 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569998 973.0;1837.0 2-(aminomethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one 143979625 InChI=1S/C7H8N4O2/c8-1-5-9-2-4-7(10-5)11-6(12)3-13-4/h2H,1,3,8H2,(H,9,10,11,12) PTOGGHLCKYASGP-UHFFFAOYSA-N PTOGGHLCKYASGP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7084392500584558 C1C(=O)NC2=NC(=NC=C2O1)CN 0.2223067031296804 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.33507688794721 973.0;1573.0 2-amino-4-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one 129933635 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)9-3)10-4(12)2-13-5/h2H2,1H3,(H3,8,9,10,11,12) KIUPQNQTVSNLOI-UHFFFAOYSA-N KIUPQNQTVSNLOI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6950950645312941 CC1=C2C(=NC(=N1)N)NC(=O)CO2 0.222267367118681 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.78088451918917 765.0;653.0 cyanomethyl 2-(3-aminopyrazol-1-yl)acetate 62112088 InChI=1S/C7H8N4O2/c8-2-4-13-7(12)5-11-3-1-6(9)10-11/h1,3H,4-5H2,(H2,9,10) LJYTWTBIHBTPHH-UHFFFAOYSA-N LJYTWTBIHBTPHH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5774889535909112 C1=CN(N=C1N)CC(=O)OCC#N 0.2219942436922045 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.62954637663519 765.0;1365.0 2-amino-4-methyl-7,8-dihydropyrimido[5,4-b][1,4]oxazin-6-one 12289251 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)10-3)9-2-4(12)13-5/h2H2,1H3,(H3,8,9,10,11) ARJYZTJYHHXUBP-UHFFFAOYSA-N ARJYZTJYHHXUBP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6584612835111291 CC1=C2C(=NC(=N1)N)NCC(=O)O2 0.22160197085507574 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 47.7123154112581 360.0;1225.0 (3-carbamimidoylpyrazin-2-yl) acetate 67418623 InChI=1S/C7H8N4O2/c1-4(12)13-7-5(6(8)9)10-2-3-11-7/h2-3H,1H3,(H3,8,9) ZQCLFYQUCYJQEA-UHFFFAOYSA-N ZQCLFYQUCYJQEA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5658037323328632 CC(=O)OC1=NC=CN=C1C(=N)N 0.2215261329006303 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 5,6-dihydro-3H-[1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid 67459840 InChI=1S/C7H8N4O2/c12-7(13)5-1-2-8-3-6-10-9-4-11(5)6/h2-3,5H,1,4H2,(H,12,13) IBZAAZHLACTDIW-UHFFFAOYSA-N IBZAAZHLACTDIW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5656995472105613 C1C=NC=C2N=NCN2C1C(=O)O 0.21981130174946847 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H5O2-H]-H-;101.0234:[C2H5N3O2-H]-H- 40.99338117245749 322.0;1326.0 2-(triazolo[4,5-b]pyridin-3-yloxy)ethanol 131106168 InChI=1S/C7H8N4O2/c12-4-5-13-11-7-6(9-10-11)2-1-3-8-7/h1-3,12H,4-5H2 WHJNAOIZYKDFBZ-UHFFFAOYSA-N WHJNAOIZYKDFBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6241918513437363 C1=CC2=C(N=C1)N(N=N2)OCCO 0.21944111536574912 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.78088451918917 765.0;653.0 cyanomethyl 2-(4-aminopyrazol-1-yl)acetate 61315786 InChI=1S/C7H8N4O2/c8-1-2-13-7(12)5-11-4-6(9)3-10-11/h3-4H,2,5,9H2 PYIHKSYDMPZBHR-UHFFFAOYSA-N PYIHKSYDMPZBHR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5641955587457429 C1=C(C=NN1CC(=O)OCC#N)N 0.21919137416898143 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 5,5-dicyano-2-diazenylpentanoic acid 88370852 InChI=1S/C7H8N4O2/c8-3-5(4-9)1-2-6(11-10)7(12)13/h5-6,10H,1-2H2,(H,12,13) BCUXDSQPMVCCLI-UHFFFAOYSA-N BCUXDSQPMVCCLI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5548328437938674 C(CC(C(=O)O)N=N)C(C#N)C#N 0.2175200923045293 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-amino-1-(cyanomethyl)pyrazole-3-carboxylate 107344685 InChI=1S/C7H8N4O2/c1-13-7(12)6-5(9)4-11(10-6)3-2-8/h4H,3,9H2,1H3 SZTRBHODODNTQG-UHFFFAOYSA-N SZTRBHODODNTQG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5414056640336664 COC(=O)C1=NN(C=C1N)CC#N 0.21731118563077284 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 51.165323282402 348.0;917.0 methyl 5-amino-4-cyano-2-methylpyrazole-3-carboxylate 84048731 InChI=1S/C7H8N4O2/c1-11-5(7(12)13-2)4(3-8)6(9)10-11/h1-2H3,(H2,9,10) QRPKQTVLRFYBEW-UHFFFAOYSA-N QRPKQTVLRFYBEW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5104006922781971 CN1C(=C(C(=N1)N)C#N)C(=O)OC 0.21724298254413205 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.035895175396675 973.0;1838.0 6-(aminomethyl)-4H-pyrazino[2,3-b][1,4]oxazin-3-one 145260874 InChI=1S/C7H8N4O2/c8-1-4-2-9-7-6(10-4)11-5(12)3-13-7/h2H,1,3,8H2,(H,10,11,12) MSJYQMBFUVXBFO-UHFFFAOYSA-N MSJYQMBFUVXBFO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6844365072978311 C1C(=O)NC2=NC(=CN=C2O1)CN 0.21723642252464262 0.0 -1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 2-(2-methyl-1H-imidazo[1,2-b][1,2,4]triazol-5-yl)acetic acid 84110111 InChI=1S/C7H8N4O2/c1-4-8-7-9-5(2-6(12)13)3-11(7)10-4/h3H,2H2,1H3,(H,12,13)(H,8,9,10) OYMONYCKCGSMES-UHFFFAOYSA-N OYMONYCKCGSMES UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5655428024407695 CC1=NC2=NC(=CN2N1)CC(=O)O 0.2224004235874469 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569999 973.0;1837.0 2-(aminomethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one 143979625 InChI=1S/C7H8N4O2/c8-1-5-9-2-4-7(10-5)11-6(12)3-13-4/h2H,1,3,8H2,(H,9,10,11,12) PTOGGHLCKYASGP-UHFFFAOYSA-N PTOGGHLCKYASGP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.7084392500584558 C1C(=O)NC2=NC(=NC=C2O1)CN 0.2223067031296804 0.0 -1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.33507688794722 973.0;1573.0 2-amino-4-methyl-8H-pyrimido[5,4-b][1,4]oxazin-7-one 129933635 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)9-3)10-4(12)2-13-5/h2H2,1H3,(H3,8,9,10,11,12) KIUPQNQTVSNLOI-UHFFFAOYSA-N KIUPQNQTVSNLOI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6950950645312941 CC1=C2C(=NC(=N1)N)NC(=O)CO2 0.22226736711868098 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.78088451918917 765.0;653.0 cyanomethyl 2-(3-aminopyrazol-1-yl)acetate 62112088 InChI=1S/C7H8N4O2/c8-2-4-13-7(12)5-11-3-1-6(9)10-11/h1,3H,4-5H2,(H2,9,10) LJYTWTBIHBTPHH-UHFFFAOYSA-N LJYTWTBIHBTPHH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5774889535909112 C1=CN(N=C1N)CC(=O)OCC#N 0.22199424369220447 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.62954637663519 765.0;1365.0 2-amino-4-methyl-7,8-dihydropyrimido[5,4-b][1,4]oxazin-6-one 12289251 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)10-3)9-2-4(12)13-5/h2H2,1H3,(H3,8,9,10,11) ARJYZTJYHHXUBP-UHFFFAOYSA-N ARJYZTJYHHXUBP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6584612835111291 CC1=C2C(=NC(=N1)N)NCC(=O)O2 0.22160197085507571 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 47.7123154112581 360.0;1225.0 (3-carbamimidoylpyrazin-2-yl) acetate 67418623 InChI=1S/C7H8N4O2/c1-4(12)13-7-5(6(8)9)10-2-3-11-7/h2-3H,1H3,(H3,8,9) ZQCLFYQUCYJQEA-UHFFFAOYSA-N ZQCLFYQUCYJQEA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5658037323328632 CC(=O)OC1=NC=CN=C1C(=N)N 0.22152613290063025 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 5,6-dihydro-3H-[1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid 67459840 InChI=1S/C7H8N4O2/c12-7(13)5-1-2-8-3-6-10-9-4-11(5)6/h2-3,5H,1,4H2,(H,12,13) IBZAAZHLACTDIW-UHFFFAOYSA-N IBZAAZHLACTDIW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5656995472105613 C1C=NC=C2N=NCN2C1C(=O)O 0.21981130174946845 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H5O2-H]-H-;101.0234:[C2H5N3O2-H]-H- 40.993381172457504 322.0;1326.0 2-(triazolo[4,5-b]pyridin-3-yloxy)ethanol 131106168 InChI=1S/C7H8N4O2/c12-4-5-13-11-7-6(9-10-11)2-1-3-8-7/h1-3,12H,4-5H2 WHJNAOIZYKDFBZ-UHFFFAOYSA-N WHJNAOIZYKDFBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6241918513437363 C1=CC2=C(N=C1)N(N=N2)OCCO 0.21944111536574912 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.78088451918917 765.0;653.0 cyanomethyl 2-(4-aminopyrazol-1-yl)acetate 61315786 InChI=1S/C7H8N4O2/c8-1-2-13-7(12)5-11-4-6(9)3-10-11/h3-4H,2,5,9H2 PYIHKSYDMPZBHR-UHFFFAOYSA-N PYIHKSYDMPZBHR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5641955587457429 C1=C(C=NN1CC(=O)OCC#N)N 0.21919137416898138 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 5,5-dicyano-2-diazenylpentanoic acid 88370852 InChI=1S/C7H8N4O2/c8-3-5(4-9)1-2-6(11-10)7(12)13/h5-6,10H,1-2H2,(H,12,13) BCUXDSQPMVCCLI-UHFFFAOYSA-N BCUXDSQPMVCCLI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5548328437938674 C(CC(C(=O)O)N=N)C(C#N)C#N 0.2175200923045293 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-amino-1-(cyanomethyl)pyrazole-3-carboxylate 107344685 InChI=1S/C7H8N4O2/c1-13-7(12)6-5(9)4-11(10-6)3-2-8/h4H,3,9H2,1H3 SZTRBHODODNTQG-UHFFFAOYSA-N SZTRBHODODNTQG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5414056640336664 COC(=O)C1=NN(C=C1N)CC#N 0.2173111856307728 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 51.165323282402 348.0;917.0 methyl 5-amino-4-cyano-2-methylpyrazole-3-carboxylate 84048731 InChI=1S/C7H8N4O2/c1-11-5(7(12)13-2)4(3-8)6(9)10-11/h1-2H3,(H2,9,10) QRPKQTVLRFYBEW-UHFFFAOYSA-N QRPKQTVLRFYBEW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5104006922781971 CN1C(=C(C(=N1)N)C#N)C(=O)OC 0.21724298254413202 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.035895175396675 973.0;1838.0 6-(aminomethyl)-4H-pyrazino[2,3-b][1,4]oxazin-3-one 145260874 InChI=1S/C7H8N4O2/c8-1-4-2-9-7-6(10-4)11-5(12)3-13-7/h2H,1,3,8H2,(H,10,11,12) MSJYQMBFUVXBFO-UHFFFAOYSA-N MSJYQMBFUVXBFO UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6844365072978311 C1C(=O)NC2=NC(=CN=C2O1)CN 0.2172364225246426 0.0 -1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 51.82252125019201 796.0;448.0 ethyl (E)-3-azido-2-cyanobut-2-enoate 134876044 InChI=1S/C7H8N4O2/c1-3-13-7(12)6(4-8)5(2)10-11-9/h3H2,1-2H3/b6-5+ ZXCFVAVKBHJNBY-AATRIKPKSA-N ZXCFVAVKBHJNBY AATRIKPKSA 2 C7H8N4O2 180.064726 2 5 0.5032168049992092 CCOC(=O)/C(=C(\C)/N=[N+]=[N-])/C#N 0.21713639305103105 0.0 2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 5,6-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid 67459837 InChI=1S/C7H8N4O2/c12-7(13)5-1-2-8-3-6-10-9-4-11(5)6/h2-5,10H,1H2,(H,12,13) DXNLYDWNHVTADM-UHFFFAOYSA-N DXNLYDWNHVTADM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5526684756831151 C1C=NC=C2NN=CN2C1C(=O)O 0.21706374225359643 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 5,6-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid 67459837 InChI=1S/C7H8N4O2/c12-7(13)5-1-2-8-3-6-10-9-4-11(5)6/h2-5,10H,1H2,(H,12,13) DXNLYDWNHVTADM-UHFFFAOYSA-N DXNLYDWNHVTADM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5526684756831151 C1C=NC=C2NN=CN2C1C(=O)O 0.21706374225359637 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 methyl 1-(2-cyanoethyl)-1,2,4-triazole-3-carboxylate 81666854 InChI=1S/C7H8N4O2/c1-13-7(12)6-9-5-11(10-6)4-2-3-8/h5H,2,4H2,1H3 NURHWXCNYREGSL-UHFFFAOYSA-N NURHWXCNYREGSL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5402581442038763 COC(=O)C1=NN(C=N1)CCC#N 0.217052221995006 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 53.419047829480014 348.0;756.0 methyl 2-tert-butylsulfanyl-2-fluoroacetate 11805351 InChI=1S/C7H13FO2S/c1-7(2,3)11-5(8)6(9)10-4/h5H,1-4H3 KBBTVTYOTAUAEX-UHFFFAOYSA-N KBBTVTYOTAUAEX UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.48520372284185775 CC(C)(C)SC(C(=O)OC)F 0.21675910479917831 0.0 2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253836 348.0;960.0 methyl 6-amino-5H-imidazo[1,2-b]pyrazole-7-carboxylate 137938214 InChI=1S/C7H8N4O2/c1-13-7(12)4-5(8)10-11-3-2-9-6(4)11/h2-3,10H,8H2,1H3 JQOKYNWLVUPFLE-UHFFFAOYSA-N JQOKYNWLVUPFLE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5071744435979062 COC(=O)C1=C(NN2C1=NC=C2)N 0.21547950096508767 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253836 348.0;960.0 methyl 6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate 12509042 InChI=1S/C7H8N4O2/c1-4-5(7(12)13-2)6-9-8-3-11(6)10-4/h3,10H,1-2H3 ULMSDRGYFLPUNL-UHFFFAOYSA-N ULMSDRGYFLPUNL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068346409712253 CC1=C(C2=NN=CN2N1)C(=O)OC 0.2154078546747812 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 5-(azidomethyl)-1H-pyrrole-2-carboxylate 101161153 InChI=1S/C7H8N4O2/c1-13-7(12)6-3-2-5(10-6)4-9-11-8/h2-3,10H,4H2,1H3 YONCJSWRBSFVQF-UHFFFAOYSA-N YONCJSWRBSFVQF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5313158901134385 COC(=O)C1=CC=C(N1)CN=[N+]=[N-] 0.21518378926990295 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 60710202 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) AGMJUQOUQIJLIL-UHFFFAOYSA-N AGMJUQOUQIJLIL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5435365130904569 CCC(C(=O)O)N1C=NC(=N1)C#N 0.21513829732878265 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (2S)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 94864643 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m0/s1 AGMJUQOUQIJLIL-YFKPBYRVSA-N AGMJUQOUQIJLIL YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.5435365130904569 CC[C@@H](C(=O)O)N1C=NC(=N1)C#N 0.21513829732878265 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 94864644 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m1/s1 AGMJUQOUQIJLIL-RXMQYKEDSA-N AGMJUQOUQIJLIL RXMQYKEDSA 2 C7H8N4O2 180.064726 2 5 0.5435365130904569 CC[C@H](C(=O)O)N1C=NC(=N1)C#N 0.21513829732878265 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 7-amino-5H-imidazo[1,2-b]pyrazole-3-carboxylate 131291650 InChI=1S/C7H8N4O2/c1-13-7(12)5-3-9-6-4(8)2-10-11(5)6/h2-3,10H,8H2,1H3 ISKIEMJKQXTHEH-UHFFFAOYSA-N ISKIEMJKQXTHEH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5308968546131039 COC(=O)C1=CN=C2N1NC=C2N 0.21509543698316835 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 7-amino-5H-imidazo[1,2-b]pyrazole-2-carboxylate 131458425 InChI=1S/C7H8N4O2/c1-13-7(12)5-3-11-6(10-5)4(8)2-9-11/h2-3,9H,8H2,1H3 VDWUEVOYJRUSJG-UHFFFAOYSA-N VDWUEVOYJRUSJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5308968546131039 COC(=O)C1=CN2C(=N1)C(=CN2)N 0.21509543698316835 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.922216058890825 753.0;653.0 2-(3-cyano-1,2,4-triazol-4-yl)butanoic acid 130875123 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-10-6(11)3-8/h4-5H,2H2,1H3,(H,12,13) BXIFMGZQVGHUIG-UHFFFAOYSA-N BXIFMGZQVGHUIG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5423699567400962 CCC(C(=O)O)N1C=NN=C1C#N 0.21489233267643978 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.329578173639135 973.0;1574.0 2-amino-4-methyl-5H-pyrimido[4,5-b][1,4]oxazin-6-one 82654243 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)9-3)13-2-4(12)10-5/h2H2,1H3,(H,10,12)(H2,8,9,11) RVGMTKIFQGBGED-UHFFFAOYSA-N RVGMTKIFQGBGED UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6583652598736758 CC1=C2C(=NC(=N1)N)OCC(=O)N2 0.21451122448227256 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-[amino(cyano)methyl]-1H-pyrazole-5-carboxylate 131291658 InChI=1S/C7H8N4O2/c1-13-7(12)6-4(3-10-11-6)5(9)2-8/h3,5H,9H2,1H3,(H,10,11) LAVMBJPQEPBOIK-UHFFFAOYSA-N LAVMBJPQEPBOIK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5268953417947517 COC(=O)C1=C(C=NN1)C(C#N)N 0.21425173088280963 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 (3E,5Z)-3,5-didiazocyclohexane-1-carboxylic acid 87721161 InChI=1S/C7H8N4O2/c8-10-5-1-4(7(12)13)2-6(3-5)11-9/h4H,1-3H2,(H,12,13) OHQUAVKIGXSBCK-UHFFFAOYSA-N OHQUAVKIGXSBCK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5478494401231144 C1C(CC(=[N+]=[N-])CC1=[N+]=[N-])C(=O)O 0.21323301990939053 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 40.77610611144911 720.0;1156.0 10,13-dioxa-2,3,5,6-tetrazatricyclo[7.4.0.03,7]trideca-1,4,6-triene 123765720 InChI=1S/C7H8N4O2/c1-2-13-7-5(12-1)3-6-9-8-4-11(6)10-7/h4-5H,1-3H2 FEDKATGZQFYGLW-UHFFFAOYSA-N FEDKATGZQFYGLW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5901879581517732 C1COC2=NN3C=NN=C3CC2O1 0.21180597114468658 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 4-(4,5-diaminopyrazol-1-yl)-2H-furan-5-one 22062306 InChI=1S/C7H8N4O2/c8-4-3-10-11(6(4)9)5-1-2-13-7(5)12/h1,3H,2,8-9H2 IFKOPDHPCMRUAB-UHFFFAOYSA-N IFKOPDHPCMRUAB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.577172729568384 C1C=C(C(=O)O1)N2C(=C(C=N2)N)N 0.21129761213200926 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 53.41904782948002 348.0;756.0 methyl 2-tert-butylsulfanyl-2-fluoroacetate 11805351 InChI=1S/C7H13FO2S/c1-7(2,3)11-5(8)6(9)10-4/h5H,1-4H3 KBBTVTYOTAUAEX-UHFFFAOYSA-N KBBTVTYOTAUAEX UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.48520372284185775 CC(C)(C)SC(C(=O)OC)F 0.21675910479917831 0.0 2.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 50.65975097253837 348.0;960.0 methyl 6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate 12509042 InChI=1S/C7H8N4O2/c1-4-5(7(12)13-2)6-9-8-3-11(6)10-4/h3,10H,1-2H3 ULMSDRGYFLPUNL-UHFFFAOYSA-N ULMSDRGYFLPUNL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068346409712253 CC1=C(C2=NN=CN2N1)C(=O)OC 0.21540785467478119 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 5-(azidomethyl)-1H-pyrrole-2-carboxylate 101161153 InChI=1S/C7H8N4O2/c1-13-7(12)6-3-2-5(10-6)4-9-11-8/h2-3,10H,4H2,1H3 YONCJSWRBSFVQF-UHFFFAOYSA-N YONCJSWRBSFVQF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5313158901134385 COC(=O)C1=CC=C(N1)CN=[N+]=[N-] 0.2151837892699029 0.0 1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 60710202 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13) AGMJUQOUQIJLIL-UHFFFAOYSA-N AGMJUQOUQIJLIL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5435365130904569 CCC(C(=O)O)N1C=NC(=N1)C#N 0.21513829732878262 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (2S)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 94864643 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m0/s1 AGMJUQOUQIJLIL-YFKPBYRVSA-N AGMJUQOUQIJLIL YFKPBYRVSA 2 C7H8N4O2 180.064726 2 5 0.5435365130904569 CC[C@@H](C(=O)O)N1C=NC(=N1)C#N 0.21513829732878262 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid 94864644 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m1/s1 AGMJUQOUQIJLIL-RXMQYKEDSA-N AGMJUQOUQIJLIL RXMQYKEDSA 2 C7H8N4O2 180.064726 2 5 0.5435365130904569 CC[C@H](C(=O)O)N1C=NC(=N1)C#N 0.21513829732878262 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 7-amino-5H-imidazo[1,2-b]pyrazole-3-carboxylate 131291650 InChI=1S/C7H8N4O2/c1-13-7(12)5-3-9-6-4(8)2-10-11(5)6/h2-3,10H,8H2,1H3 ISKIEMJKQXTHEH-UHFFFAOYSA-N ISKIEMJKQXTHEH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5308968546131039 COC(=O)C1=CN=C2N1NC=C2N 0.2150954369831683 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 7-amino-5H-imidazo[1,2-b]pyrazole-2-carboxylate 131458425 InChI=1S/C7H8N4O2/c1-13-7(12)5-3-11-6(10-5)4(8)2-9-11/h2-3,9H,8H2,1H3 VDWUEVOYJRUSJG-UHFFFAOYSA-N VDWUEVOYJRUSJG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5308968546131039 COC(=O)C1=CN2C(=N1)C(=CN2)N 0.2150954369831683 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 46.92221605889083 753.0;653.0 2-(3-cyano-1,2,4-triazol-4-yl)butanoic acid 130875123 InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-10-6(11)3-8/h4-5H,2H2,1H3,(H,12,13) BXIFMGZQVGHUIG-UHFFFAOYSA-N BXIFMGZQVGHUIG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5423699567400962 CCC(C(=O)O)N1C=NN=C1C#N 0.21489233267643976 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 35.32957817363914 973.0;1574.0 2-amino-4-methyl-5H-pyrimido[4,5-b][1,4]oxazin-6-one 82654243 InChI=1S/C7H8N4O2/c1-3-5-6(11-7(8)9-3)13-2-4(12)10-5/h2H2,1H3,(H,10,12)(H2,8,9,11) RVGMTKIFQGBGED-UHFFFAOYSA-N RVGMTKIFQGBGED UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6583652598736758 CC1=C2C(=NC(=N1)N)OCC(=O)N2 0.21451122448227256 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-[amino(cyano)methyl]-1H-pyrazole-5-carboxylate 131291658 InChI=1S/C7H8N4O2/c1-13-7(12)6-4(3-10-11-6)5(9)2-8/h3,5H,9H2,1H3,(H,10,11) LAVMBJPQEPBOIK-UHFFFAOYSA-N LAVMBJPQEPBOIK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5268953417947517 COC(=O)C1=C(C=NN1)C(C#N)N 0.21425173088280958 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 (3E,5Z)-3,5-didiazocyclohexane-1-carboxylic acid 87721161 InChI=1S/C7H8N4O2/c8-10-5-1-4(7(12)13)2-6(3-5)11-9/h4H,1-3H2,(H,12,13) OHQUAVKIGXSBCK-UHFFFAOYSA-N OHQUAVKIGXSBCK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5478494401231144 C1C(CC(=[N+]=[N-])CC1=[N+]=[N-])C(=O)O 0.21323301990939048 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H- 40.77610611144911 720.0;1156.0 10,13-dioxa-2,3,5,6-tetrazatricyclo[7.4.0.03,7]trideca-1,4,6-triene 123765720 InChI=1S/C7H8N4O2/c1-2-13-7-5(12-1)3-6-9-8-4-11(6)10-7/h4-5H,1-3H2 FEDKATGZQFYGLW-UHFFFAOYSA-N FEDKATGZQFYGLW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5901879581517732 C1COC2=NN3C=NN=C3CC2O1 0.21180597114468655 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 4-(4,5-diaminopyrazol-1-yl)-2H-furan-5-one 22062306 InChI=1S/C7H8N4O2/c8-4-3-10-11(6(4)9)5-1-2-13-7(5)12/h1,3H,2,8-9H2 IFKOPDHPCMRUAB-UHFFFAOYSA-N IFKOPDHPCMRUAB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.577172729568384 C1C=C(C(=O)O1)N2C(=C(C=N2)N)N 0.2112976121320092 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 31.827454544890657 1667.0;1524.0 2-amino-1-([1,2]oxazolo[4,3-d]pyrimidin-3-yl)ethanol 131267458 InChI=1S/C7H8N4O2/c8-1-5(12)7-6-4(11-13-7)2-9-3-10-6/h2-3,5,12H,1,8H2 BAVFCICHRJCJBI-UHFFFAOYSA-N BAVFCICHRJCJBI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6768819117779485 C1=NC=NC2=C(ON=C21)C(CN)O 0.2109117633554699 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H- 39.489767933641915 720.0;1320.0 10,13-dioxa-2,3,5,6-tetrazatricyclo[7.4.0.03,7]trideca-1,6,8-triene 66930020 InChI=1S/C7H8N4O2/c1-2-13-7-5(12-1)3-6-9-8-4-11(6)10-7/h3,8H,1-2,4H2 SXAHISVTXBIYQH-UHFFFAOYSA-N SXAHISVTXBIYQH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5963874200279291 C1COC2=NN3CNN=C3C=C2O1 0.21035700414032124 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 methyl 1-(1-cyanoethyl)-1,2,4-triazole-3-carboxylate 81667667 InChI=1S/C7H8N4O2/c1-5(3-8)11-4-9-6(10-11)7(12)13-2/h4-5H,1-2H3 HHRZNMXJAUYEHZ-UHFFFAOYSA-N HHRZNMXJAUYEHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 CC(C#N)N1C=NC(=N1)C(=O)OC 0.21000073330467514 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569998 973.0;1837.0 4-ethyl-8H-[1,4]oxazino[3,2-d]triazin-7-one 67518910 InChI=1S/C7H8N4O2/c1-2-4-6-7(10-11-9-4)8-5(12)3-13-6/h2-3H2,1H3,(H,8,9,10,12) QIERCJVDLPQGIS-UHFFFAOYSA-N QIERCJVDLPQGIS UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6498582792095732 CCC1=C2C(=NN=N1)NC(=O)CO2 0.2099550939474081 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 3-(1,2,4-triazol-4-ylimino)cyclobutane-1-carboxylic acid 126997411 InChI=1S/C7H8N4O2/c12-7(13)5-1-6(2-5)10-11-3-8-9-4-11/h3-5H,1-2H2,(H,12,13) KGPGTDVOUCBMFZ-UHFFFAOYSA-N KGPGTDVOUCBMFZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5317384778877797 C1C(CC1=NN2C=NN=C2)C(=O)O 0.2098360753692507 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H- 39.489767933641915 720.0;1320.0 10,13-dioxa-2,3,5,6-tetrazatricyclo[7.4.0.03,7]trideca-1,6,8-triene 66930020 InChI=1S/C7H8N4O2/c1-2-13-7-5(12-1)3-6-9-8-4-11(6)10-7/h3,8H,1-2,4H2 SXAHISVTXBIYQH-UHFFFAOYSA-N SXAHISVTXBIYQH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5963874200279291 C1COC2=NN3CNN=C3C=C2O1 0.2103570041403212 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 methyl 1-(1-cyanoethyl)-1,2,4-triazole-3-carboxylate 81667667 InChI=1S/C7H8N4O2/c1-5(3-8)11-4-9-6(10-11)7(12)13-2/h4-5H,1-2H3 HHRZNMXJAUYEHZ-UHFFFAOYSA-N HHRZNMXJAUYEHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5068144813326143 CC(C#N)N1C=NC(=N1)C(=O)OC 0.2100007333046751 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 34.04027282569999 973.0;1837.0 4-ethyl-8H-[1,4]oxazino[3,2-d]triazin-7-one 67518910 InChI=1S/C7H8N4O2/c1-2-4-6-7(10-11-9-4)8-5(12)3-13-6/h2-3H2,1H3,(H,8,9,10,12) QIERCJVDLPQGIS-UHFFFAOYSA-N QIERCJVDLPQGIS UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6498582792095732 CCC1=C2C(=NN=N1)NC(=O)CO2 0.2099550939474081 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 3-(1,2,4-triazol-4-ylimino)cyclobutane-1-carboxylic acid 126997411 InChI=1S/C7H8N4O2/c12-7(13)5-1-6(2-5)10-11-3-8-9-4-11/h3-5H,1-2H2,(H,12,13) KGPGTDVOUCBMFZ-UHFFFAOYSA-N KGPGTDVOUCBMFZ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5317384778877797 C1C(CC1=NN2C=NN=C2)C(=O)O 0.20983607536925064 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.13810448131149 348.0;1226.0 methyl 7-methylimidazo[2,1-c][1,2,4]triazole-3-carboxylate 83387425 InChI=1S/C7H8N4O2/c1-10-3-4-11-5(6(12)13-2)8-9-7(10)11/h3-4H,1-2H3 QFZGYRZJFNBXMW-UHFFFAOYSA-N QFZGYRZJFNBXMW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5059766497666042 CN1C=CN2C1=NN=C2C(=O)OC 0.20982407921523327 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.807154597752117 272.0 2-(4-fluoropentylsulfanyl)acetic acid 88538817 InChI=1S/C7H13FO2S/c1-6(8)3-2-4-11-5-7(9)10/h6H,2-5H2,1H3,(H,9,10) AINHWHLXYHMWPG-UHFFFAOYSA-N AINHWHLXYHMWPG UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6804507817808765 CC(CCCSCC(=O)O)F 0.20947815708406198 0.0 2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 3-(1,2,4-triazol-1-ylimino)cyclobutane-1-carboxylic acid 131005389 InChI=1S/C7H8N4O2/c12-7(13)5-1-6(2-5)10-11-4-8-3-9-11/h3-5H,1-2H2,(H,12,13) YDQSPEQNVVPCSH-UHFFFAOYSA-N YDQSPEQNVVPCSH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5276951477926999 C1C(CC1=NN2C=NC=N2)C(=O)O 0.2089835522306674 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-amino-5-cyano-2-methylpyrazole-3-carboxylate 131605169 InChI=1S/C7H8N4O2/c1-11-6(7(12)13-2)5(9)4(3-8)10-11/h9H2,1-2H3 CKJDRJAZNRSVMW-UHFFFAOYSA-N CKJDRJAZNRSVMW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5007261965824746 CN1C(=C(C(=N1)C#N)N)C(=O)OC 0.20873405083052787 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-amino-5-cyano-1-methylpyrazole-3-carboxylate 131605171 InChI=1S/C7H8N4O2/c1-11-4(3-8)5(9)6(10-11)7(12)13-2/h9H2,1-2H3 YRKGLCDCULDNAR-UHFFFAOYSA-N YRKGLCDCULDNAR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5007261965824746 CN1C(=C(C(=N1)C(=O)OC)N)C#N 0.20873405083052787 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 37.01901483213835 1366.0;1018.0 7-hydroxy-7-methyl-5,8-dihydropteridin-6-one 130009046 InChI=1S/C7H8N4O2/c1-7(13)6(12)10-4-2-8-3-9-5(4)11-7/h2-3,13H,1H3,(H,10,12)(H,8,9,11) GPZRLBYFPWMHJT-UHFFFAOYSA-N GPZRLBYFPWMHJT UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6124427330051706 CC1(C(=O)NC2=CN=CN=C2N1)O 0.20844838843353727 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.80715459775212 272.0 2-(4-fluoropentylsulfanyl)acetic acid 88538817 InChI=1S/C7H13FO2S/c1-6(8)3-2-4-11-5-7(9)10/h6H,2-5H2,1H3,(H,9,10) AINHWHLXYHMWPG-UHFFFAOYSA-N AINHWHLXYHMWPG UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6804507817808765 CC(CCCSCC(=O)O)F 0.20947815708406195 0.0 2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 45.6085556035362 796.0;696.0 3-(1,2,4-triazol-1-ylimino)cyclobutane-1-carboxylic acid 131005389 InChI=1S/C7H8N4O2/c12-7(13)5-1-6(2-5)10-11-4-8-3-9-11/h3-5H,1-2H2,(H,12,13) YDQSPEQNVVPCSH-UHFFFAOYSA-N YDQSPEQNVVPCSH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5276951477926999 C1C(CC1=NN2C=NC=N2)C(=O)O 0.20898355223066734 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-amino-5-cyano-2-methylpyrazole-3-carboxylate 131605169 InChI=1S/C7H8N4O2/c1-11-6(7(12)13-2)5(9)4(3-8)10-11/h9H2,1-2H3 CKJDRJAZNRSVMW-UHFFFAOYSA-N CKJDRJAZNRSVMW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5007261965824746 CN1C(=C(C(=N1)C#N)N)C(=O)OC 0.20873405083052782 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 4-amino-5-cyano-1-methylpyrazole-3-carboxylate 131605171 InChI=1S/C7H8N4O2/c1-11-4(3-8)5(9)6(10-11)7(12)13-2/h9H2,1-2H3 YRKGLCDCULDNAR-UHFFFAOYSA-N YRKGLCDCULDNAR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5007261965824746 CN1C(=C(C(=N1)C(=O)OC)N)C#N 0.20873405083052782 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 37.01901483213835 1366.0;1018.0 7-hydroxy-7-methyl-5,8-dihydropteridin-6-one 130009046 InChI=1S/C7H8N4O2/c1-7(13)6(12)10-4-2-8-3-9-5(4)11-7/h2-3,13H,1H3,(H,10,12)(H,8,9,11) GPZRLBYFPWMHJT-UHFFFAOYSA-N GPZRLBYFPWMHJT UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6124427330051706 CC1(C(=O)NC2=CN=CN=C2N1)O 0.20844838843353725 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 46.213779940140185 222.0 (5-prop-2-enyltetrazol-1-yl) prop-2-enoate 129762066 InChI=1S/C7H8N4O2/c1-3-5-6-8-9-10-11(6)13-7(12)4-2/h3-4H,1-2,5H2 JEBCXZNURWMOER-UHFFFAOYSA-N JEBCXZNURWMOER UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5180350401557645 C=CCC1=NN=NN1OC(=O)C=C 0.20824350112714995 0.0 1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 5-amino-4-cyano-1-methylpyrazole-3-carboxylate 84048729 InChI=1S/C7H8N4O2/c1-11-6(9)4(3-8)5(10-11)7(12)13-2/h9H2,1-2H3 JUAHIKFZCDIDID-UHFFFAOYSA-N JUAHIKFZCDIDID UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.49797947540166176 CN1C(=C(C(=N1)C(=O)OC)C#N)N 0.20815491350886095 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 3-[(5-methyltetrazol-1-yl)methyl]-2H-furan-5-one 127008713 InChI=1S/C7H8N4O2/c1-5-8-9-10-11(5)3-6-2-7(12)13-4-6/h2H,3-4H2,1H3 JREZEQQDZQYRIR-UHFFFAOYSA-N JREZEQQDZQYRIR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5608330940416729 CC1=NN=NN1CC2=CC(=O)OC2 0.20785245256428322 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.317663566386855 448.0;1326.0 methoxy([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol 69063119 InChI=1S/C7H8N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4,6,12H,1H3 RAWSVXJKUXKYPN-UHFFFAOYSA-N RAWSVXJKUXKYPN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5340118123744052 COC(C1=NN2C=CC=NC2=N1)O 0.2075495399568146 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 5-azido-1-methylpyrrole-2-carboxylate 129985526 InChI=1S/C7H8N4O2/c1-11-5(7(12)13-2)3-4-6(11)9-10-8/h3-4H,1-2H3 DAIXVICYLVIMRW-UHFFFAOYSA-N DAIXVICYLVIMRW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4922485804462328 CN1C(=CC=C1N=[N+]=[N-])C(=O)OC 0.20694657275027717 0.0 2.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 2-[[cyano(1H-imidazol-5-yl)methyl]amino]acetic acid 84816499 InChI=1S/C7H8N4O2/c8-1-5(10-3-7(12)13)6-2-9-4-11-6/h2,4-5,10H,3H2,(H,9,11)(H,12,13) ORVGFCHHSLNPAD-UHFFFAOYSA-N ORVGFCHHSLNPAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6833335603388292 C1=C(NC=N1)C(C#N)NCC(=O)O 0.2066274020065949 0.0 -3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 44.4348222844183 796.0;765.0 prop-2-enyl 3-(tetrazol-2-yl)prop-2-enoate 129762019 InChI=1S/C7H8N4O2/c1-2-5-13-7(12)3-4-11-9-6-8-10-11/h2-4,6H,1,5H2 IHZMUEKABQHIAH-UHFFFAOYSA-N IHZMUEKABQHIAH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5282980339777505 C=CCOC(=O)C=CN1N=CN=N1 0.2065958320208115 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 4-methyl-3-(1,2,4-triazol-4-ylimino)oxolan-2-one 130680386 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-3-8-9-4-11/h3-5H,2H2,1H3 XAXPUXQWGIPNQK-UHFFFAOYSA-N XAXPUXQWGIPNQK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5633757251634227 CC1COC(=O)C1=NN2C=NN=C2 0.20646519408436545 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.2019686255294 1421.0;1073.0 4-amino-7-methyl-5H-pyrimido[4,5-b][1,4]oxazin-6-one 112489346 InChI=1S/C7H8N4O2/c1-3-6(12)11-4-5(8)9-2-10-7(4)13-3/h2-3H,1H3,(H,11,12)(H2,8,9,10) AQPDEZPWQBCEIX-UHFFFAOYSA-N AQPDEZPWQBCEIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6109869656880265 CC1C(=O)NC2=C(N=CN=C2O1)N 0.20639084429240578 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H- 41.36270221957869 653.0;1195.0 2-[bis(cyanomethyl)amino]-3,3-dihydroxypropanenitrile 141565889 InChI=1S/C7H8N4O2/c8-1-3-11(4-2-9)6(5-10)7(12)13/h6-7,12-13H,3-4H2 DOXWVADIKAJIEK-UHFFFAOYSA-N DOXWVADIKAJIEK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5560088124912259 C(C#N)N(CC#N)C(C#N)C(O)O 0.20585624700349098 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 5-amino-4-cyano-1-methylpyrazole-3-carboxylate 84048729 InChI=1S/C7H8N4O2/c1-11-6(9)4(3-8)5(10-11)7(12)13-2/h9H2,1-2H3 JUAHIKFZCDIDID-UHFFFAOYSA-N JUAHIKFZCDIDID UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.49797947540166176 CN1C(=C(C(=N1)C(=O)OC)C#N)N 0.2081549135088609 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 3-[(5-methyltetrazol-1-yl)methyl]-2H-furan-5-one 127008713 InChI=1S/C7H8N4O2/c1-5-8-9-10-11(5)3-6-2-7(12)13-4-6/h2H,3-4H2,1H3 JREZEQQDZQYRIR-UHFFFAOYSA-N JREZEQQDZQYRIR UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5608330940416729 CC1=NN=NN1CC2=CC(=O)OC2 0.2078524525642832 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H5O2-H]-H-;71.014:[C3H5O2-H]-H- 44.317663566386855 448.0;1326.0 methoxy([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol 69063119 InChI=1S/C7H8N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4,6,12H,1H3 RAWSVXJKUXKYPN-UHFFFAOYSA-N RAWSVXJKUXKYPN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5340118123744052 COC(C1=NN2C=CC=NC2=N1)O 0.20754953995681458 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H3O2]- 48.14604474120793 348.0;1225.0 methyl 5-azido-1-methylpyrrole-2-carboxylate 129985526 InChI=1S/C7H8N4O2/c1-11-5(7(12)13-2)3-4-6(11)9-10-8/h3-4H,1-2H3 DAIXVICYLVIMRW-UHFFFAOYSA-N DAIXVICYLVIMRW UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4922485804462328 CN1C(=CC=C1N=[N+]=[N-])C(=O)OC 0.2069465727502771 0.0 2.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 305.0 2-[[cyano(1H-imidazol-5-yl)methyl]amino]acetic acid 84816499 InChI=1S/C7H8N4O2/c8-1-5(10-3-7(12)13)6-2-9-4-11-6/h2,4-5,10H,3H2,(H,9,11)(H,12,13) ORVGFCHHSLNPAD-UHFFFAOYSA-N ORVGFCHHSLNPAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6833335603388292 C1=C(NC=N1)C(C#N)NCC(=O)O 0.20662740200659488 0.0 -3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 44.4348222844183 796.0;765.0 prop-2-enyl 3-(tetrazol-2-yl)prop-2-enoate 129762019 InChI=1S/C7H8N4O2/c1-2-5-13-7(12)3-4-11-9-6-8-10-11/h2-4,6H,1,5H2 IHZMUEKABQHIAH-UHFFFAOYSA-N IHZMUEKABQHIAH UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5282980339777505 C=CCOC(=O)C=CN1N=CN=N1 0.20659583202081147 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 4-methyl-3-(1,2,4-triazol-4-ylimino)oxolan-2-one 130680386 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-3-8-9-4-11/h3-5H,2H2,1H3 XAXPUXQWGIPNQK-UHFFFAOYSA-N XAXPUXQWGIPNQK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5633757251634227 CC1COC(=O)C1=NN2C=NN=C2 0.20646519408436542 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.2019686255294 1421.0;1073.0 4-amino-7-methyl-5H-pyrimido[4,5-b][1,4]oxazin-6-one 112489346 InChI=1S/C7H8N4O2/c1-3-6(12)11-4-5(8)9-2-10-7(4)13-3/h2-3H,1H3,(H,11,12)(H2,8,9,10) AQPDEZPWQBCEIX-UHFFFAOYSA-N AQPDEZPWQBCEIX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6109869656880265 CC1C(=O)NC2=C(N=CN=C2O1)N 0.20639084429240576 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H4O2]-H-;71.014:[C3H4O2]-H- 41.36270221957869 653.0;1195.0 2-[bis(cyanomethyl)amino]-3,3-dihydroxypropanenitrile 141565889 InChI=1S/C7H8N4O2/c8-1-3-11(4-2-9)6(5-10)7(12)13/h6-7,12-13H,3-4H2 DOXWVADIKAJIEK-UHFFFAOYSA-N DOXWVADIKAJIEK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5560088124912259 C(C#N)N(CC#N)C(C#N)C(O)O 0.20585624700349095 0.0 -1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 35.97781026400849 1219.0;1219.0 [3-(1-methyltriazol-4-yl)-1,2-oxazol-5-yl]methanol 130598825 InChI=1S/C7H8N4O2/c1-11-3-7(8-10-11)6-2-5(4-12)13-9-6/h2-3,12H,4H2,1H3 ZQKXEZJNGNDCNB-UHFFFAOYSA-N ZQKXEZJNGNDCNB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.610133322152132 CN1C=C(N=N1)C2=NOC(=C2)CO 0.20573057539437328 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 35.97781026400849 1219.0;1219.0 [3-(2-methyltriazol-4-yl)-1,2-oxazol-5-yl]methanol 131026789 InChI=1S/C7H8N4O2/c1-11-8-3-7(9-11)6-2-5(4-12)13-10-6/h2-3,12H,4H2,1H3 AOHYMMPFNSMVDV-UHFFFAOYSA-N AOHYMMPFNSMVDV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.610133322152132 CN1N=CC(=N1)C2=NOC(=C2)CO 0.20573057539437328 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 7-methoxy-7,8-dihydro-5H-pteridin-6-one 45099795 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11) BJZOVSMHEPOYEU-UHFFFAOYSA-N BJZOVSMHEPOYEU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5997808840597333 COC1C(=O)NC2=CN=CN=C2N1 0.20565185097543406 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 (7R)-7-methoxy-7,8-dihydro-5H-pteridin-6-one 93509673 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11)/t7-/m1/s1 BJZOVSMHEPOYEU-SSDOTTSWSA-N BJZOVSMHEPOYEU SSDOTTSWSA 2 C7H8N4O2 180.064726 2 5 0.5997808840597333 CO[C@@H]1C(=O)NC2=CN=CN=C2N1 0.20565185097543406 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 (7S)-7-methoxy-7,8-dihydro-5H-pteridin-6-one 93509674 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11)/t7-/m0/s1 BJZOVSMHEPOYEU-ZETCQYMHSA-N BJZOVSMHEPOYEU ZETCQYMHSA 2 C7H8N4O2 180.064726 2 5 0.5997808840597333 CO[C@H]1C(=O)NC2=CN=CN=C2N1 0.20565185097543406 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 42.97908776305757 1060.0;712.0 ethyl 5-diazo-2-methylimidazole-4-carboxylate 54194923 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-6(11-8)10-4(2)9-5/h3H2,1-2H3 PLCWMOGTQWKELF-UHFFFAOYSA-N PLCWMOGTQWKELF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5382364504429985 CCOC(=O)C1=NC(=NC1=[N+]=[N-])C 0.20557226355779934 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 4-methyl-3-(1,2,4-triazol-1-ylimino)oxolan-2-one 130615179 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-4-8-3-9-11/h3-5H,2H2,1H3 PDJACUKVUGWFSB-UHFFFAOYSA-N PDJACUKVUGWFSB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5584631077851546 CC1COC(=O)C1=NN2C=NC=N2 0.2054293845196019 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 (3E)-4-methyl-3-(1,2,4-triazol-1-ylimino)oxolan-2-one 133681945 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-4-8-3-9-11/h3-5H,2H2,1H3/b10-6+ PDJACUKVUGWFSB-UXBLZVDNSA-N PDJACUKVUGWFSB UXBLZVDNSA 2 C7H8N4O2 180.064726 2 5 0.5584631077851546 CC\1COC(=O)/C1=N/N2C=NC=N2 0.2054293845196019 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 7-methoxy-7,8-dihydro-5H-pteridin-6-one 45099795 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11) BJZOVSMHEPOYEU-UHFFFAOYSA-N BJZOVSMHEPOYEU UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5997808840597333 COC1C(=O)NC2=CN=CN=C2N1 0.20565185097543404 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 (7R)-7-methoxy-7,8-dihydro-5H-pteridin-6-one 93509673 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11)/t7-/m1/s1 BJZOVSMHEPOYEU-SSDOTTSWSA-N BJZOVSMHEPOYEU SSDOTTSWSA 2 C7H8N4O2 180.064726 2 5 0.5997808840597333 CO[C@@H]1C(=O)NC2=CN=CN=C2N1 0.20565185097543404 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 36.95982153117896 1378.0;1018.0 (7S)-7-methoxy-7,8-dihydro-5H-pteridin-6-one 93509674 InChI=1S/C7H8N4O2/c1-13-7-6(12)10-4-2-8-3-9-5(4)11-7/h2-3,7H,1H3,(H,10,12)(H,8,9,11)/t7-/m0/s1 BJZOVSMHEPOYEU-ZETCQYMHSA-N BJZOVSMHEPOYEU ZETCQYMHSA 2 C7H8N4O2 180.064726 2 5 0.5997808840597333 CO[C@H]1C(=O)NC2=CN=CN=C2N1 0.20565185097543404 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 42.97908776305757 1060.0;712.0 ethyl 5-diazo-2-methylimidazole-4-carboxylate 54194923 InChI=1S/C7H8N4O2/c1-3-13-7(12)5-6(11-8)10-4(2)9-5/h3H2,1-2H3 PLCWMOGTQWKELF-UHFFFAOYSA-N PLCWMOGTQWKELF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5382364504429985 CCOC(=O)C1=NC(=NC1=[N+]=[N-])C 0.20557226355779928 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 4-methyl-3-(1,2,4-triazol-1-ylimino)oxolan-2-one 130615179 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-4-8-3-9-11/h3-5H,2H2,1H3 PDJACUKVUGWFSB-UHFFFAOYSA-N PDJACUKVUGWFSB UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5584631077851546 CC1COC(=O)C1=NN2C=NC=N2 0.20542938451960188 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 40.92195531352933 796.0;1044.0 (3E)-4-methyl-3-(1,2,4-triazol-1-ylimino)oxolan-2-one 133681945 InChI=1S/C7H8N4O2/c1-5-2-13-7(12)6(5)10-11-4-8-3-9-11/h3-5H,2H2,1H3/b10-6+ PDJACUKVUGWFSB-UXBLZVDNSA-N PDJACUKVUGWFSB UXBLZVDNSA 2 C7H8N4O2 180.064726 2 5 0.5584631077851546 CC\1COC(=O)/C1=N/N2C=NC=N2 0.20542938451960188 0.0 0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 42.901964184982674 720.0;944.0 (trimethyl-lambda4-sulfanyl)methyl 2-fluoroprop-2-enoate 139381246 InChI=1S/C7H13FO2S/c1-6(8)7(9)10-5-11(2,3)4/h1,5H2,2-4H3 JTRWPIDIYWYHRZ-UHFFFAOYSA-N JTRWPIDIYWYHRZ UHFFFAOYSA 2 C7H13FO2S 180.062029 2 5 0.5307846571508836 CS(C)(C)COC(=O)C(=C)F 0.20383583221978496 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.807154597752117 272.0 2-(5-fluoropentylsulfanyl)acetic acid 88538814 InChI=1S/C7H13FO2S/c8-4-2-1-3-5-11-6-7(9)10/h1-6H2,(H,9,10) HRVHABIRPFCUCZ-UHFFFAOYSA-N HRVHABIRPFCUCZ UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6494654775283163 C(CCF)CCSCC(=O)O 0.20294500539716526 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H2N3O2+H]- 45.13112449729887 222.0;1673.0 (5-amino-4-cyano-3-methylpyrazol-1-yl) acetate 124107805 InChI=1S/C7H8N4O2/c1-4-6(3-8)7(9)11(10-4)13-5(2)12/h9H2,1-2H3 BFWNHZBTKSNHKG-UHFFFAOYSA-N BFWNHZBTKSNHKG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5034060027692681 CC1=NN(C(=C1C#N)N)OC(=O)C 0.20283932198330829 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 34.29260311315985 1409.0;1309.0 (1R,5S,6S)-6-azido-2-oxa-4-azabicyclo[3.3.1]non-7-en-3-one 15984287 InChI=1S/C7H8N4O2/c8-11-10-5-2-1-4-3-6(5)9-7(12)13-4/h1-2,4-6H,3H2,(H,9,12)/t4-,5-,6-/m0/s1 BASXYKCUDJTNEI-ZLUOBGJFSA-N BASXYKCUDJTNEI ZLUOBGJFSA 2 C7H8N4O2 180.064726 2 5 0.610300487149597 C1[C@@H]2C=C[C@@H]([C@H]1NC(=O)O2)N=[N+]=[N-] 0.20215510276733142 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 34.29260311315985 1409.0;1309.0 6-azido-2-oxa-4-azabicyclo[3.3.1]non-7-en-3-one 73211684 InChI=1S/C7H8N4O2/c8-11-10-5-2-1-4-3-6(5)9-7(12)13-4/h1-2,4-6H,3H2,(H,9,12) BASXYKCUDJTNEI-UHFFFAOYSA-N BASXYKCUDJTNEI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.610300487149597 C1C2C=CC(C1NC(=O)O2)N=[N+]=[N-] 0.20215510276733142 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.807154597752117 272.0 2-(3-fluoro-3-methylbutyl)sulfanylacetic acid 84657467 InChI=1S/C7H13FO2S/c1-7(2,8)3-4-11-5-6(9)10/h3-5H2,1-2H3,(H,9,10) CKPUQRFXXNFTCA-UHFFFAOYSA-N CKPUQRFXXNFTCA UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6446278698423081 CC(C)(CCSCC(=O)O)F 0.20192501138462376 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 6-amino-6-azidocyclohexa-2,4-diene-1-carboxylic acid 129882356 InChI=1S/C7H8N4O2/c8-7(10-11-9)4-2-1-3-5(7)6(12)13/h1-5H,8H2,(H,12,13) NMKPQYCMLUBNMK-UHFFFAOYSA-N NMKPQYCMLUBNMK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5258117190620379 C1=CC(C(C=C1)(N)N=[N+]=[N-])C(=O)O 0.20046830835318552 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 37.19625319970631 753.0;1630.0 2-amino-2-(7H-imidazo[1,2-a]imidazol-6-yl)acetic acid 82409204 InChI=1S/C7H8N4O2/c8-5(6(12)13)4-3-11-2-1-9-7(11)10-4/h1-3,5H,8H2,(H,9,10)(H,12,13) JGWLYLOIRPEXHT-UHFFFAOYSA-N JGWLYLOIRPEXHT UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5609238208650739 C1=CN2C=C(NC2=N1)C(C(=O)O)N 0.1979655418973719 0.0 -2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.80715459775212 272.0 2-(5-fluoropentylsulfanyl)acetic acid 88538814 InChI=1S/C7H13FO2S/c8-4-2-1-3-5-11-6-7(9)10/h1-6H2,(H,9,10) HRVHABIRPFCUCZ-UHFFFAOYSA-N HRVHABIRPFCUCZ UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6494654775283163 C(CCF)CCSCC(=O)O 0.20294500539716526 0.0 1.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H2N3O2+H]- 45.131124497298885 222.0;1673.0 (5-amino-4-cyano-3-methylpyrazol-1-yl) acetate 124107805 InChI=1S/C7H8N4O2/c1-4-6(3-8)7(9)11(10-4)13-5(2)12/h9H2,1-2H3 BFWNHZBTKSNHKG-UHFFFAOYSA-N BFWNHZBTKSNHKG UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5034060027692681 CC1=NN(C(=C1C#N)N)OC(=O)C 0.20283932198330829 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 34.29260311315985 1409.0;1309.0 (1R,5S,6S)-6-azido-2-oxa-4-azabicyclo[3.3.1]non-7-en-3-one 15984287 InChI=1S/C7H8N4O2/c8-11-10-5-2-1-4-3-6(5)9-7(12)13-4/h1-2,4-6H,3H2,(H,9,12)/t4-,5-,6-/m0/s1 BASXYKCUDJTNEI-ZLUOBGJFSA-N BASXYKCUDJTNEI ZLUOBGJFSA 2 C7H8N4O2 180.064726 2 5 0.610300487149597 C1[C@@H]2C=C[C@@H]([C@H]1NC(=O)O2)N=[N+]=[N-] 0.2021551027673314 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H4O2]-H- 34.29260311315985 1409.0;1309.0 6-azido-2-oxa-4-azabicyclo[3.3.1]non-7-en-3-one 73211684 InChI=1S/C7H8N4O2/c8-11-10-5-2-1-4-3-6(5)9-7(12)13-4/h1-2,4-6H,3H2,(H,9,12) BASXYKCUDJTNEI-UHFFFAOYSA-N BASXYKCUDJTNEI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.610300487149597 C1C2C=CC(C1NC(=O)O2)N=[N+]=[N-] 0.2021551027673314 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 30.80715459775212 272.0 2-(3-fluoro-3-methylbutyl)sulfanylacetic acid 84657467 InChI=1S/C7H13FO2S/c1-7(2,8)3-4-11-5-6(9)10/h3-5H2,1-2H3,(H,9,10) CKPUQRFXXNFTCA-UHFFFAOYSA-N CKPUQRFXXNFTCA UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6446278698423081 CC(C)(CCSCC(=O)O)F 0.20192501138462374 0.0 1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 41.819634428729216 796.0;960.0 6-amino-6-azidocyclohexa-2,4-diene-1-carboxylic acid 129882356 InChI=1S/C7H8N4O2/c8-7(10-11-9)4-2-1-3-5(7)6(12)13/h1-5H,8H2,(H,12,13) NMKPQYCMLUBNMK-UHFFFAOYSA-N NMKPQYCMLUBNMK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5258117190620379 C1=CC(C(C=C1)(N)N=[N+]=[N-])C(=O)O 0.20046830835318546 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 37.19625319970632 753.0;1630.0 2-amino-2-(7H-imidazo[1,2-a]imidazol-6-yl)acetic acid 82409204 InChI=1S/C7H8N4O2/c8-5(6(12)13)4-3-11-2-1-9-7(11)10-4/h1-3,5H,8H2,(H,9,10)(H,12,13) JGWLYLOIRPEXHT-UHFFFAOYSA-N JGWLYLOIRPEXHT UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5609238208650739 C1=CN2C=C(NC2=N1)C(C(=O)O)N 0.1979655418973719 0.0 -2.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 cyanomethyl 5-amino-2-methylpyrazole-3-carboxylate 130708202 InChI=1S/C7H8N4O2/c1-11-5(4-6(9)10-11)7(12)13-3-2-8/h4H,3H2,1H3,(H2,9,10) UIEZUDAHLBWPAQ-UHFFFAOYSA-N UIEZUDAHLBWPAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5468769849845359 CN1C(=CC(=N1)N)C(=O)OCC#N 0.19772164422499833 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.2239547625905 666.0 ethoxy(3-sulfanylpropylsilyl)methanol 123610526 InChI=1S/C6H16O2SSi/c1-2-8-6(7)10-5-3-4-9/h6-7,9H,2-5,10H2,1H3 XLTQQDBMPASUOC-UHFFFAOYSA-N XLTQQDBMPASUOC UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.7314134182394191 CCOC(O)[SiH2]CCCS 0.19754793876965093 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.223954762590502 666.0 ethoxy(3-sulfanylpropylsilyl)methanol 123610526 InChI=1S/C6H16O2SSi/c1-2-8-6(7)10-5-3-4-9/h6-7,9H,2-5,10H2,1H3 XLTQQDBMPASUOC-UHFFFAOYSA-N XLTQQDBMPASUOC UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.7314134182394191 CCOC(O)[SiH2]CCCS 0.19754793876965093 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 cyanomethyl 1,5-dimethyltriazole-4-carboxylate 130695720 InChI=1S/C7H8N4O2/c1-5-6(9-10-11(5)2)7(12)13-4-3-8/h4H2,1-2H3 AOTFIEKBDNVHNV-UHFFFAOYSA-N AOTFIEKBDNVHNV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5436157426225031 CC1=C(N=NN1C)C(=O)OCC#N 0.19703402176806756 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S,3S,5S)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methylthiolan-3-ol 68034795 InChI=1S/C7H13FO2S/c1-5-7(10,4-8)2-6(3-9)11-5/h5-6,9-10H,2-4H2,1H3/t5-,6-,7-/m0/s1 CKUVWHSULMQNRS-ACZMJKKPSA-N CKUVWHSULMQNRS ACZMJKKPSA 2 C7H13FO2S 180.062029 0 5 0.9302490306543396 C[C@H]1[C@](C[C@H](S1)CO)(CF)O 0.19614001445060075 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 2-(aminomethyl)-5-hydroxy-8H-imidazo[1,2-a]pyrimidin-7-one 136329455 InChI=1S/C7H8N4O2/c8-2-4-3-11-6(13)1-5(12)10-7(11)9-4/h1,3,13H,2,8H2,(H,9,10,12) DTJWKHIPCFYVJC-UHFFFAOYSA-N DTJWKHIPCFYVJC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6579388316221305 C1=C(N2C=C(N=C2NC1=O)CN)O 0.1960575066054761 0.0 -1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 4-(pyrimidin-4-ylamino)-1,2-oxazolidin-3-one 131212480 InChI=1S/C7H8N4O2/c12-7-5(3-13-11-7)10-6-1-2-8-4-9-6/h1-2,4-5H,3H2,(H,11,12)(H,8,9,10) UFBCLISCGLWSPU-UHFFFAOYSA-N UFBCLISCGLWSPU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.7098393624137552 C1C(C(=O)NO1)NC2=NC=NC=C2 0.19556098337374153 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 2-(aminomethyl)-5-hydroxy-8H-imidazo[1,2-a]pyrimidin-7-one 136329455 InChI=1S/C7H8N4O2/c8-2-4-3-11-6(13)1-5(12)10-7(11)9-4/h1,3,13H,2,8H2,(H,9,10,12) DTJWKHIPCFYVJC-UHFFFAOYSA-N DTJWKHIPCFYVJC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6579388316221305 C1=C(N2C=C(N=C2NC1=O)CN)O 0.19605750660547608 0.0 -1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 4-(pyrimidin-4-ylamino)-1,2-oxazolidin-3-one 131212480 InChI=1S/C7H8N4O2/c12-7-5(3-13-11-7)10-6-1-2-8-4-9-6/h1-2,4-5H,3H2,(H,11,12)(H,8,9,10) UFBCLISCGLWSPU-UHFFFAOYSA-N UFBCLISCGLWSPU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.7098393624137552 C1C(C(=O)NO1)NC2=NC=NC=C2 0.1955609833737415 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 32.820303884255324 1541.0;1441.0 O-[[3-(1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]hydroxylamine 136217265 InChI=1S/C7H8N4O2/c8-12-4-5-3-6(11-13-5)7-9-1-2-10-7/h1-3H,4,8H2,(H,9,10) GZAAVMHJGMJUSQ-UHFFFAOYSA-N GZAAVMHJGMJUSQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5936742458934914 C1=CN=C(N1)C2=NOC(=C2)CON 0.19549497022902712 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 cyanomethyl 5-amino-1-methylpyrazole-4-carboxylate 131101999 InChI=1S/C7H8N4O2/c1-11-6(9)5(4-10-11)7(12)13-3-2-8/h4H,3,9H2,1H3 DGJHEVLMMWKEPQ-UHFFFAOYSA-N DGJHEVLMMWKEPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5347378201207976 CN1C(=C(C=N1)C(=O)OCC#N)N 0.195162140378897 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 2-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-1H-pyrimidin-6-one 22618121 InChI=1S/C7H8N4O2/c12-4-3-5(13)11-7(10-4)6-8-1-2-9-6/h3H,1-2H2,(H,8,9)(H2,10,11,12,13) DZOPLVRMPIZJRH-UHFFFAOYSA-N DZOPLVRMPIZJRH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.7150068362855145 C1CN=C(N1)C2=NC(=CC(=O)N2)O 0.195108281563761 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 36.516862266730826 753.0;1938.0 2-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxylic acid 22239326 InChI=1S/C7H8N4O2/c1-2-5-8-6-3-4(7(12)13)9-11(6)10-5/h3,9H,2H2,1H3,(H,12,13) JUMLOADNWYMDSX-UHFFFAOYSA-N JUMLOADNWYMDSX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.552792016437954 CCC1=NN2C(=N1)C=C(N2)C(=O)O 0.19479531651411144 0.0 1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.57096918304911 1421.0;2298.0 2-amino-5-(1-methylimidazol-4-yl)-1,3-oxazol-4-one 126985135 InChI=1S/C7H8N4O2/c1-11-2-4(9-3-11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) UVQGGPYNQMWGSM-UHFFFAOYSA-N UVQGGPYNQMWGSM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6185353397755057 CN1C=C(N=C1)C2C(=O)N=C(O2)N 0.19377483893022107 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 38.464729347494455 796.0;1338.0 cyanomethyl 5-amino-1-methylpyrazole-4-carboxylate 131101999 InChI=1S/C7H8N4O2/c1-11-6(9)5(4-10-11)7(12)13-3-2-8/h4H,3,9H2,1H3 DGJHEVLMMWKEPQ-UHFFFAOYSA-N DGJHEVLMMWKEPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5347378201207976 CN1C(=C(C=N1)C(=O)OCC#N)N 0.19516214037889698 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 2-(4,5-dihydro-1H-imidazol-2-yl)-4-hydroxy-1H-pyrimidin-6-one 22618121 InChI=1S/C7H8N4O2/c12-4-3-5(13)11-7(10-4)6-8-1-2-9-6/h3H,1-2H2,(H,8,9)(H2,10,11,12,13) DZOPLVRMPIZJRH-UHFFFAOYSA-N DZOPLVRMPIZJRH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.7150068362855145 C1CN=C(N1)C2=NC(=CC(=O)N2)O 0.19510828156376098 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H2O2+H]-;101.0234:[C2H2N3O2+H]- 36.51686226673083 753.0;1938.0 2-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxylic acid 22239326 InChI=1S/C7H8N4O2/c1-2-5-8-6-3-4(7(12)13)9-11(6)10-5/h3,9H,2H2,1H3,(H,12,13) JUMLOADNWYMDSX-UHFFFAOYSA-N JUMLOADNWYMDSX UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.552792016437954 CCC1=NN2C(=N1)C=C(N2)C(=O)O 0.19479531651411142 0.0 1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.570969183049115 1421.0;2298.0 2-amino-5-(1-methylimidazol-4-yl)-1,3-oxazol-4-one 126985135 InChI=1S/C7H8N4O2/c1-11-2-4(9-3-11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) UVQGGPYNQMWGSM-UHFFFAOYSA-N UVQGGPYNQMWGSM UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6185353397755057 CN1C=C(N=C1)C2C(=O)N=C(O2)N 0.19377483893022107 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 (4R)-4-(pyrimidin-2-ylamino)-1,2-oxazolidin-3-one 130693015 InChI=1S/C7H8N4O2/c12-6-5(4-13-11-6)10-7-8-2-1-3-9-7/h1-3,5H,4H2,(H,11,12)(H,8,9,10)/t5-/m1/s1 IXTBEWLMXXICCG-RXMQYKEDSA-N IXTBEWLMXXICCG RXMQYKEDSA 2 C7H8N4O2 180.064726 1 5 0.6986365345639649 C1[C@H](C(=O)NO1)NC2=NC=CC=N2 0.1931989031737763 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 4-(pyrimidin-2-ylamino)-1,2-oxazolidin-3-one 130836632 InChI=1S/C7H8N4O2/c12-6-5(4-13-11-6)10-7-8-2-1-3-9-7/h1-3,5H,4H2,(H,11,12)(H,8,9,10) IXTBEWLMXXICCG-UHFFFAOYSA-N IXTBEWLMXXICCG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6986365345639649 C1C(C(=O)NO1)NC2=NC=CC=N2 0.1931989031737763 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H5N3O2-H]-H- 30.6031370835465 1378.0;765.0 2-hydrazinyl-4H-pyrido[3,2-b][1,4]oxazin-3-one 116990460 InChI=1S/C7H8N4O2/c8-11-7-6(12)10-5-4(13-7)2-1-3-9-5/h1-3,7,11H,8H2,(H,9,10,12) GNJXKJWJOYZDOF-UHFFFAOYSA-N GNJXKJWJOYZDOF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6039598726643547 C1=CC2=C(NC(=O)C(O2)NN)N=C1 0.1929131678565504 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H2N3O2+H]- 40.393153314970135 305.0;1685.0 methyl 5-amino-4-cyano-3-methylpyrazole-1-carboxylate 899880 InChI=1S/C7H8N4O2/c1-4-5(3-8)6(9)11(10-4)7(12)13-2/h9H2,1-2H3 DFSXCWPLAFSDBQ-UHFFFAOYSA-N DFSXCWPLAFSDBQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4959914029566367 CC1=NN(C(=C1C#N)N)C(=O)OC 0.19112441732320046 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 4-(pyrazin-2-ylamino)-1,2-oxazolidin-3-one 127012362 InChI=1S/C7H8N4O2/c12-7-5(4-13-11-7)10-6-3-8-1-2-9-6/h1-3,5H,4H2,(H,9,10)(H,11,12) CSMWTXRMHKCQLD-UHFFFAOYSA-N CSMWTXRMHKCQLD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6855654724352781 C1C(C(=O)NO1)NC2=NC=CN=C2 0.19044291178832765 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.71448773041547 1816.0;1456.0 2-(methoxymethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine 96628967 InChI=1S/C7H8N4O2/c1-12-2-4-11-5-6(8)9-3-10-7(5)13-4/h3H,2H2,1H3,(H2,8,9,10) YXUCDIBIGJAKHQ-UHFFFAOYSA-N YXUCDIBIGJAKHQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.579916152562691 COCC1=NC2=C(N=CN=C2O1)N 0.19022480277976633 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.574121353154055 1421.0;2297.0 2-amino-5-(1-methylpyrazol-4-yl)-1,3-oxazol-4-one 104369073 InChI=1S/C7H8N4O2/c1-11-3-4(2-9-11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) VPJMEQNXMYGRAS-UHFFFAOYSA-N VPJMEQNXMYGRAS UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.601182841322219 CN1C=C(C=N1)C2C(=O)N=C(O2)N 0.19012287430237207 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 25.550247532359197 405.0 2-purin-1-ylethane-1,1-diol 141196147 InChI=1S/C7H8N4O2/c12-6(13)2-11-1-5-7(10-4-11)9-3-8-5/h1,3-4,6,12-13H,2H2 QWFHBTUNFYRUET-UHFFFAOYSA-N QWFHBTUNFYRUET UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6407173959936078 C1=C2C(=NC=N2)N=CN1CC(O)O 0.18983707023572122 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 2-hydroxy-N-[(Z)-pyrazin-2-ylmethylideneamino]acetamide 131238357 InChI=1S/C7H8N4O2/c12-5-7(13)11-10-4-6-3-8-1-2-9-6/h1-4,12H,5H2,(H,11,13)/b10-4- YLXBKWKXLBGTDK-WMZJFQQLSA-N YLXBKWKXLBGTDK WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.6858174223519368 C1=CN=C(C=N1)/C=N\NC(=O)CO 0.18965635210617451 0.0 -1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 2-hydroxy-N-(pyrimidin-5-ylmethylideneamino)acetamide 130813257 InChI=1S/C7H8N4O2/c12-4-7(13)11-10-3-6-1-8-5-9-2-6/h1-3,5,12H,4H2,(H,11,13) XXAUZUZCAZIGPQ-UHFFFAOYSA-N XXAUZUZCAZIGPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6840379874451251 C1=C(C=NC=N1)C=NNC(=O)CO 0.18928116398252717 0.0 -1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.085373528631855 1680.0;1320.0 3-(1H-imidazol-2-yl)-5-(methoxymethyl)-1,2,4-oxadiazole 137060871 InChI=1S/C7H8N4O2/c1-12-4-5-10-7(11-13-5)6-8-2-3-9-6/h2-3H,4H2,1H3,(H,8,9) JNAMTBUGRASPMY-UHFFFAOYSA-N JNAMTBUGRASPMY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5603845882307374 COCC1=NC(=NO1)C2=NC=CN2 0.1890438903156069 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H5N3O2-H]-H- 30.60313708354651 1378.0;765.0 2-hydrazinyl-4H-pyrido[3,2-b][1,4]oxazin-3-one 116990460 InChI=1S/C7H8N4O2/c8-11-7-6(12)10-5-4(13-7)2-1-3-9-5/h1-3,7,11H,8H2,(H,9,10,12) GNJXKJWJOYZDOF-UHFFFAOYSA-N GNJXKJWJOYZDOF UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.6039598726643547 C1=CC2=C(NC(=O)C(O2)NN)N=C1 0.19291316785655044 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H3O2]-;101.0234:[C2H2N3O2+H]- 40.39315331497014 305.0;1685.0 methyl 5-amino-4-cyano-3-methylpyrazole-1-carboxylate 899880 InChI=1S/C7H8N4O2/c1-4-5(3-8)6(9)11(10-4)7(12)13-2/h9H2,1-2H3 DFSXCWPLAFSDBQ-UHFFFAOYSA-N DFSXCWPLAFSDBQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.4959914029566367 CC1=NN(C(=C1C#N)N)C(=O)OC 0.19112441732320046 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 4-(pyrazin-2-ylamino)-1,2-oxazolidin-3-one 127012362 InChI=1S/C7H8N4O2/c12-7-5(4-13-11-7)10-6-3-8-1-2-9-6/h1-3,5H,4H2,(H,9,10)(H,11,12) CSMWTXRMHKCQLD-UHFFFAOYSA-N CSMWTXRMHKCQLD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6855654724352781 C1C(C(=O)NO1)NC2=NC=CN=C2 0.19044291178832762 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.714487730415474 1816.0;1456.0 2-(methoxymethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine 96628967 InChI=1S/C7H8N4O2/c1-12-2-4-11-5-6(8)9-3-10-7(5)13-4/h3H,2H2,1H3,(H2,8,9,10) YXUCDIBIGJAKHQ-UHFFFAOYSA-N YXUCDIBIGJAKHQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.579916152562691 COCC1=NC2=C(N=CN=C2O1)N 0.19022480277976633 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.57412135315406 1421.0;2297.0 2-amino-5-(1-methylpyrazol-4-yl)-1,3-oxazol-4-one 104369073 InChI=1S/C7H8N4O2/c1-11-3-4(2-9-11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) VPJMEQNXMYGRAS-UHFFFAOYSA-N VPJMEQNXMYGRAS UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.601182841322219 CN1C=C(C=N1)C2C(=O)N=C(O2)N 0.19012287430237204 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 25.5502475323592 405.0 2-purin-1-ylethane-1,1-diol 141196147 InChI=1S/C7H8N4O2/c12-6(13)2-11-1-5-7(10-4-11)9-3-8-5/h1,3-4,6,12-13H,2H2 QWFHBTUNFYRUET-UHFFFAOYSA-N QWFHBTUNFYRUET UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6407173959936078 C1=C2C(=NC=N2)N=CN1CC(O)O 0.18983707023572122 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 2-hydroxy-N-[(Z)-pyrazin-2-ylmethylideneamino]acetamide 131238357 InChI=1S/C7H8N4O2/c12-5-7(13)11-10-4-6-3-8-1-2-9-6/h1-4,12H,5H2,(H,11,13)/b10-4- YLXBKWKXLBGTDK-WMZJFQQLSA-N YLXBKWKXLBGTDK WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.6858174223519368 C1=CN=C(C=N1)/C=N\NC(=O)CO 0.18965635210617451 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 2-hydroxy-N-(pyrimidin-5-ylmethylideneamino)acetamide 130813257 InChI=1S/C7H8N4O2/c12-4-7(13)11-10-3-6-1-8-5-9-2-6/h1-3,5,12H,4H2,(H,11,13) XXAUZUZCAZIGPQ-UHFFFAOYSA-N XXAUZUZCAZIGPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6840379874451251 C1=C(C=NC=N1)C=NNC(=O)CO 0.18928116398252717 0.0 -1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.08537352863186 1680.0;1320.0 3-(1H-imidazol-2-yl)-5-(methoxymethyl)-1,2,4-oxadiazole 137060871 InChI=1S/C7H8N4O2/c1-12-4-5-10-7(11-13-5)6-8-2-3-9-6/h2-3H,4H2,1H3,(H,8,9) JNAMTBUGRASPMY-UHFFFAOYSA-N JNAMTBUGRASPMY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5603845882307374 COCC1=NC(=NO1)C2=NC=CN2 0.18904389031560687 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 25.007189168681688 820.0 1,1-dimethoxy-3-methylsilylpropane-1-thiol 123969810 InChI=1S/C6H16O2SSi/c1-7-6(9,8-2)4-5-10-3/h9H,4-5,10H2,1-3H3 HPRRVXHFVBUFTN-UHFFFAOYSA-N HPRRVXHFVBUFTN UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.6424698354325284 COC(CC[SiH2]C)(OC)S 0.18904301153938802 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 2-[5-amino-4-(cyanomethyl)pyrazol-1-yl]acetic acid 80484435 InChI=1S/C7H8N4O2/c8-2-1-5-3-10-11(7(5)9)4-6(12)13/h3H,1,4,9H2,(H,12,13) RHCOBHUZZSJODP-UHFFFAOYSA-N RHCOBHUZZSJODP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5957216157056779 C1=NN(C(=C1CC#N)N)CC(=O)O 0.1881547054273745 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H2O2+H]-;101.0234:[C2H4N3O2]-H- 34.58369698302214 1322.0;958.0 2-amino-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid 117995466 InChI=1S/C7H8N4O2/c8-7(6(12)13)4-5-9-2-1-3-11(5)10-7/h1-4,10H,8H2,(H,12,13) ZAJVJXIOTBLHKL-UHFFFAOYSA-N ZAJVJXIOTBLHKL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.540878781279 C1=CN2C(=CC(N2)(C(=O)O)N)N=C1 0.1881414561796119 0.0 -3.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 305.0 2-[5-amino-4-(cyanomethyl)pyrazol-1-yl]acetic acid 80484435 InChI=1S/C7H8N4O2/c8-2-1-5-3-10-11(7(5)9)4-6(12)13/h3H,1,4,9H2,(H,12,13) RHCOBHUZZSJODP-UHFFFAOYSA-N RHCOBHUZZSJODP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5957216157056779 C1=NN(C(=C1CC#N)N)CC(=O)O 0.18815470542737447 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7;101.0234_103.0 71.014:[C3H2O2+H]-;101.0234:[C2H4N3O2]-H- 34.58369698302215 1322.0;958.0 2-amino-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid 117995466 InChI=1S/C7H8N4O2/c8-7(6(12)13)4-5-9-2-1-3-11(5)10-7/h1-4,10H,8H2,(H,12,13) ZAJVJXIOTBLHKL-UHFFFAOYSA-N ZAJVJXIOTBLHKL UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.540878781279 C1=CN2C(=CC(N2)(C(=O)O)N)N=C1 0.1881414561796119 0.0 -3.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.71490175551098 918.0 3-(aminomethyl)-4H-pyrazolo[1,5-a]pyrimidine-5,7-dione 136316406 InChI=1S/C7H8N4O2/c8-2-4-3-9-11-6(13)1-5(12)10-7(4)11/h3H,1-2,8H2,(H,10,12) UUYCHPYMBNACJU-UHFFFAOYSA-N UUYCHPYMBNACJU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6508441625877974 C1C(=O)NC2=C(C=NN2C1=O)CN 0.18803986106965942 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 2-(5-amino-4-cyano-3-methylpyrazol-1-yl)acetic acid 80415805 InChI=1S/C7H8N4O2/c1-4-5(2-8)7(9)11(10-4)3-6(12)13/h3,9H2,1H3,(H,12,13) PQVXDULSIDEWBV-UHFFFAOYSA-N PQVXDULSIDEWBV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5936251322517658 CC1=NN(C(=C1C#N)N)CC(=O)O 0.18771266863787467 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanol 136296376 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-8-2-3-9-5/h2-4,12H,1H3,(H,8,9) MORJIVAQKYSGIE-UHFFFAOYSA-N MORJIVAQKYSGIE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5519719409845247 CC(C1=NC(=NO1)C2=NC=CN2)O 0.18736477830509748 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 (1S)-1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanol 136296676 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-8-2-3-9-5/h2-4,12H,1H3,(H,8,9)/t4-/m0/s1 MORJIVAQKYSGIE-BYPYZUCNSA-N MORJIVAQKYSGIE BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.5519719409845247 C[C@@H](C1=NC(=NO1)C2=NC=CN2)O 0.18736477830509748 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 24.366789206335937 448.0 2-amino-3-(2,3-dihydroxypropylideneamino)but-2-enedinitrile 130730276 InChI=1S/C7H8N4O2/c8-1-6(10)7(2-9)11-3-5(13)4-12/h3,5,12-13H,4,10H2 HIYZPVFQXAFLGY-UHFFFAOYSA-N HIYZPVFQXAFLGY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6404521974208022 C(C(C=NC(=C(C#N)N)C#N)O)O 0.18724548038318364 0.0 -2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 24.366789206335937 448.0 (Z)-2-amino-3-(2,3-dihydroxypropylideneamino)but-2-enedinitrile 133668021 InChI=1S/C7H8N4O2/c8-1-6(10)7(2-9)11-3-5(13)4-12/h3,5,12-13H,4,10H2/b7-6-,11-3? HIYZPVFQXAFLGY-NOLYKBLBSA-N HIYZPVFQXAFLGY NOLYKBLBSA 2 C7H8N4O2 180.064726 1 5 0.6404521974208022 C(C(C=N/C(=C(/C#N)\N)/C#N)O)O 0.18724548038318364 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 305.0 2-(5-amino-4-cyano-3-methylpyrazol-1-yl)acetic acid 80415805 InChI=1S/C7H8N4O2/c1-4-5(2-8)7(9)11(10-4)3-6(12)13/h3,9H2,1H3,(H,12,13) PQVXDULSIDEWBV-UHFFFAOYSA-N PQVXDULSIDEWBV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5936251322517658 CC1=NN(C(=C1C#N)N)CC(=O)O 0.18771266863787464 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.129557112127884 1668.0;1320.0 1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanol 136296376 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-8-2-3-9-5/h2-4,12H,1H3,(H,8,9) MORJIVAQKYSGIE-UHFFFAOYSA-N MORJIVAQKYSGIE UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5519719409845247 CC(C1=NC(=NO1)C2=NC=CN2)O 0.18736477830509746 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.129557112127884 1668.0;1320.0 (1S)-1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]ethanol 136296676 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-8-2-3-9-5/h2-4,12H,1H3,(H,8,9)/t4-/m0/s1 MORJIVAQKYSGIE-BYPYZUCNSA-N MORJIVAQKYSGIE BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.5519719409845247 C[C@@H](C1=NC(=NO1)C2=NC=CN2)O 0.18736477830509746 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 24.36678920633594 448.0 2-amino-3-(2,3-dihydroxypropylideneamino)but-2-enedinitrile 130730276 InChI=1S/C7H8N4O2/c8-1-6(10)7(2-9)11-3-5(13)4-12/h3,5,12-13H,4,10H2 HIYZPVFQXAFLGY-UHFFFAOYSA-N HIYZPVFQXAFLGY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6404521974208022 C(C(C=NC(=C(C#N)N)C#N)O)O 0.18724548038318364 0.0 -2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H5O2-H]-H- 24.36678920633594 448.0 (Z)-2-amino-3-(2,3-dihydroxypropylideneamino)but-2-enedinitrile 133668021 InChI=1S/C7H8N4O2/c8-1-6(10)7(2-9)11-3-5(13)4-12/h3,5,12-13H,4,10H2/b7-6-,11-3? HIYZPVFQXAFLGY-NOLYKBLBSA-N HIYZPVFQXAFLGY NOLYKBLBSA 2 C7H8N4O2 180.064726 1 5 0.6404521974208022 C(C(C=N/C(=C(/C#N)\N)/C#N)O)O 0.18724548038318364 0.0 -2.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.97212443443743 1323.0 5-oxo-7,8-dihydro-6H-imidazo[1,5-a]pyrazine-6-carboxamide 69459562 InChI=1S/C7H8N4O2/c8-6(12)5-7(13)11-3-9-1-4(11)2-10-5/h1,3,5,10H,2H2,(H2,8,12) INISCYNAEIXZTO-UHFFFAOYSA-N INISCYNAEIXZTO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6845034676140281 C1C2=CN=CN2C(=O)C(N1)C(=O)N 0.18711755588003315 0.0 -1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.71448773041547 1816.0;1456.0 2-(1H-imidazol-5-yl)-5-(methoxymethyl)-1,3,4-oxadiazole 137060868 InChI=1S/C7H8N4O2/c1-12-3-6-10-11-7(13-6)5-2-8-4-9-5/h2,4H,3H2,1H3,(H,8,9) KESSGDKSJUFNRN-UHFFFAOYSA-N KESSGDKSJUFNRN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5647359823534917 COCC1=NN=C(O1)C2=CN=CN2 0.18702411274292685 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.518934511933043 620.0 2-(3-fluoropropylsulfanyl)-2-methylpropanoic acid 81223185 InChI=1S/C7H13FO2S/c1-7(2,6(9)10)11-5-3-4-8/h3-5H2,1-2H3,(H,9,10) YMIGVIROULOXCD-UHFFFAOYSA-N YMIGVIROULOXCD UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5949561094255771 CC(C)(C(=O)O)SCCCF 0.18654914835917696 0.0 1.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.714487730415474 1816.0;1456.0 2-(1H-imidazol-5-yl)-5-(methoxymethyl)-1,3,4-oxadiazole 137060868 InChI=1S/C7H8N4O2/c1-12-3-6-10-11-7(13-6)5-2-8-4-9-5/h2,4H,3H2,1H3,(H,8,9) KESSGDKSJUFNRN-UHFFFAOYSA-N KESSGDKSJUFNRN UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5647359823534917 COCC1=NN=C(O1)C2=CN=CN2 0.18702411274292682 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.518934511933043 620.0 2-(3-fluoropropylsulfanyl)-2-methylpropanoic acid 81223185 InChI=1S/C7H13FO2S/c1-7(2,6(9)10)11-5-3-4-8/h3-5H2,1-2H3,(H,9,10) YMIGVIROULOXCD-UHFFFAOYSA-N YMIGVIROULOXCD UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5949561094255771 CC(C)(C(=O)O)SCCCF 0.18654914835917694 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 21.41963716380816 1140.0 4-(pyridazin-3-ylamino)-1,2-oxazolidin-3-one 130833914 InChI=1S/C7H8N4O2/c12-7-5(4-13-11-7)9-6-2-1-3-8-10-6/h1-3,5H,4H2,(H,9,10)(H,11,12) QRCIYTIGOVOVRK-UHFFFAOYSA-N QRCIYTIGOVOVRK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6665991361930597 C1C(C(=O)NO1)NC2=NN=CC=C2 0.1864439208278028 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.299619088874895 1278.0 (7S)-7-amino-7,8-dihydro-5H-pyrimido[4,5-b][1,4]oxazepin-6-one 124180523 InChI=1S/C7H8N4O2/c8-4-2-13-7-5(11-6(4)12)1-9-3-10-7/h1,3-4H,2,8H2,(H,11,12)/t4-/m0/s1 OMFSBYMEWPNEBP-BYPYZUCNSA-N OMFSBYMEWPNEBP BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.6762248464986865 C1[C@@H](C(=O)NC2=CN=CN=C2O1)N 0.18607372413768475 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.299619088874895 1278.0 (7S)-7-amino-7,8-dihydro-5H-pyrimido[4,5-b][1,4]oxazepin-6-one 124180523 InChI=1S/C7H8N4O2/c8-4-2-13-7-5(11-6(4)12)1-9-3-10-7/h1,3-4H,2,8H2,(H,11,12)/t4-/m0/s1 OMFSBYMEWPNEBP-BYPYZUCNSA-N OMFSBYMEWPNEBP BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.6762248464986865 C1[C@@H](C(=O)NC2=CN=CN=C2O1)N 0.18607372413768472 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 29.668673417459964 1409.0;2285.0 4-amino-5-(1-methylpyrazol-4-yl)-5H-1,3-oxazol-2-one 130490983 InChI=1S/C7H8N4O2/c1-11-3-4(2-9-11)5-6(8)10-7(12)13-5/h2-3,5H,1H3,(H2,8,10,12) DWPYQXUOQCPCBD-UHFFFAOYSA-N DWPYQXUOQCPCBD UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5805346798115331 CN1C=C(C=N1)C2C(=NC(=O)O2)N 0.18597186281195605 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.71448773041547 1816.0;1456.0 2-(methoxymethyl)-5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole 133677500 InChI=1S/C7H8N4O2/c1-12-4-6-10-11-7(13-6)5-2-3-8-9-5/h2-3H,4H2,1H3,(H,8,9) NMJREFWYHXPVPP-UHFFFAOYSA-N NMJREFWYHXPVPP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5588801027302632 COCC1=NN=C(O1)C2=CC=NN2 0.1857894193693545 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 19.80945969417824 696.0 2-dimethylsilyloxyethoxy-hydroxy-methylsilane 123642746 InChI=1S/C5H16O3Si2/c1-9(2)7-4-5-8-10(3)6/h6,9-10H,4-5H2,1-3H3 OVXDRAPARHLFHX-UHFFFAOYSA-N OVXDRAPARHLFHX UHFFFAOYSA 2 C5H16O3Si2 180.063797 1 5 0.6791106287515382 C[SiH](C)OCCO[SiH](C)O 0.1856319682686251 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 31.714487730415474 1816.0;1456.0 2-(methoxymethyl)-5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole 133677500 InChI=1S/C7H8N4O2/c1-12-4-6-10-11-7(13-6)5-2-3-8-9-5/h2-3H,4H2,1H3,(H,8,9) NMJREFWYHXPVPP-UHFFFAOYSA-N NMJREFWYHXPVPP UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5588801027302632 COCC1=NN=C(O1)C2=CC=NN2 0.1857894193693545 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 19.809459694178244 696.0 2-dimethylsilyloxyethoxy-hydroxy-methylsilane 123642746 InChI=1S/C5H16O3Si2/c1-9(2)7-4-5-8-10(3)6/h6,9-10H,4-5H2,1-3H3 OVXDRAPARHLFHX-UHFFFAOYSA-N OVXDRAPARHLFHX UHFFFAOYSA 2 C5H16O3Si2 180.063797 1 5 0.6791106287515382 C[SiH](C)OCCO[SiH](C)O 0.1856319682686251 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.411742414333176 1573.0 (5-ethoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide 4053711 InChI=1S/C7H8N4O2/c1-2-13-5-3-9-7(10-4-8)11-6(5)12/h3H,2H2,1H3,(H2,9,10,11,12) NXTDTRJYHQAQEA-UHFFFAOYSA-N NXTDTRJYHQAQEA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6886453124131061 CCOC1=CN=C(NC1=O)NC#N 0.18464758157789507 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R,3S,4R,5S)-4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol 59796262 InChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3/t4-,5+,6+,7-/m0/s1 ODXHHVUBNLIWGL-WNJXEPBRSA-N ODXHHVUBNLIWGL WNJXEPBRSA 2 C7H13FO2S 180.062029 0 5 0.873822920853041 C[C@H]1[C@]([C@@H]([C@H](S1)CO)O)(C)F 0.18424275078558727 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol 72564273 InChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3 ODXHHVUBNLIWGL-UHFFFAOYSA-N ODXHHVUBNLIWGL UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.873822920853041 CC1C(C(C(S1)CO)O)(C)F 0.18424275078558727 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 1-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanol 137213788 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9) BXVLGWZNRDCYJK-UHFFFAOYSA-N BXVLGWZNRDCYJK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5364440210336359 CC(C1=NC(=NO1)C2=CNN=C2)O 0.18409076635432686 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.12955711212788 1668.0;1320.0 (1S)-1-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanol 137213789 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9)/t4-/m0/s1 BXVLGWZNRDCYJK-BYPYZUCNSA-N BXVLGWZNRDCYJK BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.5364440210336359 C[C@@H](C1=NC(=NO1)C2=CNN=C2)O 0.18409076635432686 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 34.22615664140586 1355.0;1356.0 4-(5-methoxy-1,3-oxazol-2-yl)imidazol-1-amine 96628971 InChI=1S/C7H8N4O2/c1-12-6-2-9-7(13-6)5-3-11(8)4-10-5/h2-4H,8H2,1H3 YWDIQKMWHOETLV-UHFFFAOYSA-N YWDIQKMWHOETLV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5188008392795196 COC1=CN=C(O1)C2=CN(C=N2)N 0.18272032849843456 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 2-ethyl-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137004066 InChI=1S/C7H8N4O2/c1-2-4-8-7-9-5(12)3-6(13)11(7)10-4/h3,13H,2H2,1H3,(H,8,9,10,12) QIYVJLMQAVVEQC-UHFFFAOYSA-N QIYVJLMQAVVEQC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5943007362271486 CCC1=NN2C(=CC(=O)NC2=N1)O 0.18263961898714598 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 3-amino-5-hydroxy-2-methyl-8H-imidazo[1,2-a]pyrimidin-7-one 136329339 InChI=1S/C7H8N4O2/c1-3-6(8)11-5(13)2-4(12)10-7(11)9-3/h2,13H,8H2,1H3,(H,9,10,12) NZQMMPIZNVCSFG-UHFFFAOYSA-N NZQMMPIZNVCSFG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5924488979621172 CC1=C(N2C(=CC(=O)NC2=N1)O)N 0.1822491648484215 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.82416866775861 1668.0;2544.0 3-methyl-5-(1H-pyrazol-4-ylmethoxy)-1,2,4-oxadiazole 130686845 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-4-6-2-8-9-3-6/h2-3H,4H2,1H3,(H,8,9) LJPHOZIAYFUJAK-UHFFFAOYSA-N LJPHOZIAYFUJAK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5806614972820235 CC1=NOC(=N1)OCC2=CNN=C2 0.18204657257174744 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 [(Z)-[amino(pyrazin-2-yl)methylidene]amino] acetate 13715705 InChI=1S/C7H8N4O2/c1-5(12)13-11-7(8)6-4-9-2-3-10-6/h2-4H,1H3,(H2,8,11) IFLYPDSBWRMDKG-UHFFFAOYSA-N IFLYPDSBWRMDKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5178242004297374 CC(=O)O/N=C(/C1=NC=CN=C1)\N 0.18180109932360047 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 [[amino(pyrazin-2-yl)methylidene]amino] acetate 71338236 InChI=1S/C7H8N4O2/c1-5(12)13-11-7(8)6-4-9-2-3-10-6/h2-4H,1H3,(H2,8,11) IFLYPDSBWRMDKG-UHFFFAOYSA-N IFLYPDSBWRMDKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5178242004297374 CC(=O)ON=C(C1=NC=CN=C1)N 0.18180109932360047 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 3-(aminomethyl)-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one 136308229 InChI=1S/C7H8N4O2/c8-2-4-3-9-11-6(13)1-5(12)10-7(4)11/h1,3,13H,2,8H2,(H,10,12) CFUVXNXLZHKJEE-UHFFFAOYSA-N CFUVXNXLZHKJEE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.651825580223359 C1=C(N2C(=C(C=N2)CN)NC1=O)O 0.18178671704858868 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 5-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid 145760712 InChI=1S/C7H8N4O2/c12-7(13)4-3-9-11-6(4)5-1-2-8-10-5/h1-2,9,11H,3H2,(H,8,10)(H,12,13) FSSUGTKLKHTNCI-UHFFFAOYSA-N FSSUGTKLKHTNCI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6206015998258049 C1C(=C(NN1)C2=CC=NN2)C(=O)O 0.18168934946708695 0.0 -3.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.129557112127884 1668.0;1320.0 1-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanol 137213788 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9) BXVLGWZNRDCYJK-UHFFFAOYSA-N BXVLGWZNRDCYJK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5364440210336359 CC(C1=NC(=NO1)C2=CNN=C2)O 0.18409076635432683 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H5O2-H]-H- 33.129557112127884 1668.0;1320.0 (1S)-1-[3-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanol 137213789 InChI=1S/C7H8N4O2/c1-4(12)7-10-6(11-13-7)5-2-8-9-3-5/h2-4,12H,1H3,(H,8,9)/t4-/m0/s1 BXVLGWZNRDCYJK-BYPYZUCNSA-N BXVLGWZNRDCYJK BYPYZUCNSA 2 C7H8N4O2 180.064726 2 5 0.5364440210336359 C[C@@H](C1=NC(=NO1)C2=CNN=C2)O 0.18409076635432683 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H3O2]-;71.014:[C3H4O2]-H- 34.22615664140586 1355.0;1356.0 4-(5-methoxy-1,3-oxazol-2-yl)imidazol-1-amine 96628971 InChI=1S/C7H8N4O2/c1-12-6-2-9-7(13-6)5-3-11(8)4-10-5/h2-4H,8H2,1H3 YWDIQKMWHOETLV-UHFFFAOYSA-N YWDIQKMWHOETLV UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5188008392795196 COC1=CN=C(O1)C2=CN(C=N2)N 0.1827203284984345 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 2-ethyl-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137004066 InChI=1S/C7H8N4O2/c1-2-4-8-7-9-5(12)3-6(13)11(7)10-4/h3,13H,2H2,1H3,(H,8,9,10,12) QIYVJLMQAVVEQC-UHFFFAOYSA-N QIYVJLMQAVVEQC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5943007362271486 CCC1=NN2C(=CC(=O)NC2=N1)O 0.18263961898714595 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 3-amino-5-hydroxy-2-methyl-8H-imidazo[1,2-a]pyrimidin-7-one 136329339 InChI=1S/C7H8N4O2/c1-3-6(8)11-5(13)2-4(12)10-7(11)9-3/h2,13H,8H2,1H3,(H,9,10,12) NZQMMPIZNVCSFG-UHFFFAOYSA-N NZQMMPIZNVCSFG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5924488979621172 CC1=C(N2C(=CC(=O)NC2=N1)O)N 0.18224916484842146 0.0 0.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.824168667758613 1668.0;2544.0 3-methyl-5-(1H-pyrazol-4-ylmethoxy)-1,2,4-oxadiazole 130686845 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-4-6-2-8-9-3-6/h2-3H,4H2,1H3,(H,8,9) LJPHOZIAYFUJAK-UHFFFAOYSA-N LJPHOZIAYFUJAK UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5806614972820235 CC1=NOC(=N1)OCC2=CNN=C2 0.18204657257174744 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 222.0 [(Z)-[amino(pyrazin-2-yl)methylidene]amino] acetate 13715705 InChI=1S/C7H8N4O2/c1-5(12)13-11-7(8)6-4-9-2-3-10-6/h2-4H,1H3,(H2,8,11) IFLYPDSBWRMDKG-UHFFFAOYSA-N IFLYPDSBWRMDKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5178242004297374 CC(=O)O/N=C(/C1=NC=CN=C1)\N 0.18180109932360045 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 222.0 [[amino(pyrazin-2-yl)methylidene]amino] acetate 71338236 InChI=1S/C7H8N4O2/c1-5(12)13-11-7(8)6-4-9-2-3-10-6/h2-4H,1H3,(H2,8,11) IFLYPDSBWRMDKG-UHFFFAOYSA-N IFLYPDSBWRMDKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5178242004297374 CC(=O)ON=C(C1=NC=CN=C1)N 0.18180109932360045 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 3-(aminomethyl)-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one 136308229 InChI=1S/C7H8N4O2/c8-2-4-3-9-11-6(13)1-5(12)10-7(4)11/h1,3,13H,2,8H2,(H,10,12) CFUVXNXLZHKJEE-UHFFFAOYSA-N CFUVXNXLZHKJEE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.651825580223359 C1=C(N2C(=C(C=N2)CN)NC1=O)O 0.18178671704858865 0.0 -1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 5-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid 145760712 InChI=1S/C7H8N4O2/c12-7(13)4-3-9-11-6(4)5-1-2-8-10-5/h1-2,9,11H,3H2,(H,8,10)(H,12,13) FSSUGTKLKHTNCI-UHFFFAOYSA-N FSSUGTKLKHTNCI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6206015998258049 C1C(=C(NN1)C2=CC=NN2)C(=O)O 0.18168934946708692 0.0 -3.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.21012063881664 961.0 (4-aminopyrimidin-2-yl)methyl 2-oxoethanimidate 57246520 InChI=1S/C7H8N4O2/c8-5-1-2-10-7(11-5)4-13-6(9)3-12/h1-3,9H,4H2,(H2,8,10,11) RMEUKDSQJBVOLP-UHFFFAOYSA-N RMEUKDSQJBVOLP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6245140668549506 C1=CN=C(N=C1N)COC(=N)C=O 0.18140670289844235 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.82145585606431 1668.0;2545.0 5-(1H-imidazol-5-ylmethoxy)-3-methyl-1,2,4-oxadiazole 130991510 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-3-6-2-8-4-9-6/h2,4H,3H2,1H3,(H,8,9) BBFYKZIDAMNSPQ-UHFFFAOYSA-N BBFYKZIDAMNSPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5775745173603194 CC1=NOC(=N1)OCC2=CN=CN2 0.18138988032890344 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.8187446108462 1668.0;2546.0 5-(1H-imidazol-2-ylmethoxy)-3-methyl-1,2,4-oxadiazole 130629008 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-4-6-8-2-3-9-6/h2-3H,4H2,1H3,(H,8,9) JSJGNNYUGJIREI-UHFFFAOYSA-N JSJGNNYUGJIREI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5775745173603194 CC1=NOC(=N1)OCC2=NC=CN2 0.1813840712245725 0.0 0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazol-3-one 130628092 InChI=1S/C7H8N4O2/c1-10-6(8-5-9-10)4-11-7(12)2-3-13-11/h2-3,5H,4H2,1H3 VIKFKHRDAIRSCI-UHFFFAOYSA-N VIKFKHRDAIRSCI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5652888771558808 CN1C(=NC=N1)CN2C(=O)C=CO2 0.17997232544747704 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazol-3-one 131086969 InChI=1S/C7H8N4O2/c1-10-5-8-9-6(10)4-11-7(12)2-3-13-11/h2-3,5H,4H2,1H3 YUYSRAISWRABPV-UHFFFAOYSA-N YUYSRAISWRABPV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5646512140705201 CN1C=NN=C1CN2C(=O)C=CO2 0.1798378762380118 0.0 -1.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(2-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 130633938 InChI=1S/C7H8N4O2/c1-10-8-4-6(9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 OAEUSKYHQXIWOQ-UHFFFAOYSA-N OAEUSKYHQXIWOQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5640276044836058 CN1N=CC(=N1)CN2C(=O)C=CO2 0.17970639016346804 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(1-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 131157031 InChI=1S/C7H8N4O2/c1-10-4-6(8-9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 NVRDPOUXFQWNSU-UHFFFAOYSA-N NVRDPOUXFQWNSU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5640276044836058 CN1C=C(N=N1)CN2C(=O)C=CO2 0.17970639016346804 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.82145585606431 1668.0;2545.0 5-(1H-imidazol-5-ylmethoxy)-3-methyl-1,2,4-oxadiazole 130991510 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-3-6-2-8-4-9-6/h2,4H,3H2,1H3,(H,8,9) BBFYKZIDAMNSPQ-UHFFFAOYSA-N BBFYKZIDAMNSPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5775745173603194 CC1=NOC(=N1)OCC2=CN=CN2 0.1813898803289034 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H2O2+H]- 27.818744610846203 1668.0;2546.0 5-(1H-imidazol-2-ylmethoxy)-3-methyl-1,2,4-oxadiazole 130629008 InChI=1S/C7H8N4O2/c1-5-10-7(13-11-5)12-4-6-8-2-3-9-6/h2-3H,4H2,1H3,(H,8,9) JSJGNNYUGJIREI-UHFFFAOYSA-N JSJGNNYUGJIREI UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5775745173603194 CC1=NOC(=N1)OCC2=NC=CN2 0.18138407122457248 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazol-3-one 130628092 InChI=1S/C7H8N4O2/c1-10-6(8-5-9-10)4-11-7(12)2-3-13-11/h2-3,5H,4H2,1H3 VIKFKHRDAIRSCI-UHFFFAOYSA-N VIKFKHRDAIRSCI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5652888771558808 CN1C(=NC=N1)CN2C(=O)C=CO2 0.17997232544747702 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazol-3-one 131086969 InChI=1S/C7H8N4O2/c1-10-5-8-9-6(10)4-11-7(12)2-3-13-11/h2-3,5H,4H2,1H3 YUYSRAISWRABPV-UHFFFAOYSA-N YUYSRAISWRABPV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5646512140705201 CN1C=NN=C1CN2C(=O)C=CO2 0.17983787623801178 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(2-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 130633938 InChI=1S/C7H8N4O2/c1-10-8-4-6(9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 OAEUSKYHQXIWOQ-UHFFFAOYSA-N OAEUSKYHQXIWOQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5640276044836058 CN1N=CC(=N1)CN2C(=O)C=CO2 0.179706390163468 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(1-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 131157031 InChI=1S/C7H8N4O2/c1-10-4-6(8-9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 NVRDPOUXFQWNSU-UHFFFAOYSA-N NVRDPOUXFQWNSU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5640276044836058 CN1C=C(N=N1)CN2C(=O)C=CO2 0.179706390163468 0.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 28.36884443624694 627.0 2-[(3-methyltriazol-4-yl)methyl]-1,2-oxazol-3-one 130633547 InChI=1S/C7H8N4O2/c1-10-6(4-8-9-10)5-11-7(12)2-3-13-11/h2-4H,5H2,1H3 BADXXNFJAUGLKL-UHFFFAOYSA-N BADXXNFJAUGLKL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5636384268689757 CN1C(=CN=N1)CN2C(=O)C=CO2 0.17962433331584765 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-oxo-N'-pyrimidin-2-ylpropanehydrazide 130719743 InChI=1S/C7H8N4O2/c1-5(12)6(13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,10,13)(H,8,9,11) VGNVPHSNDMNPBZ-UHFFFAOYSA-N VGNVPHSNDMNPBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5603231933444133 CC(=O)C(=O)NNC1=NC=CC=N1 0.17957387388535564 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-oxo-N'-pyrimidin-2-ylpropanehydrazide 130719743 InChI=1S/C7H8N4O2/c1-5(12)6(13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,10,13)(H,8,9,11) VGNVPHSNDMNPBZ-UHFFFAOYSA-N VGNVPHSNDMNPBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5603231933444133 CC(=O)C(=O)NNC1=NC=CC=N1 0.17957387388535562 0.0 0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 22.76949368834971 1001.0 1-(1,3,5-triazin-2-ylamino)cyclopropane-1-carboxylic acid 68179239 InChI=1S/C7H8N4O2/c12-5(13)7(1-2-7)11-6-9-3-8-4-10-6/h3-4H,1-2H2,(H,12,13)(H,8,9,10,11) UIZSPNYEOOCJFR-UHFFFAOYSA-N UIZSPNYEOOCJFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6197299192099585 C1CC1(C(=O)O)NC2=NC=NC=N2 0.1794538950315394 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 31.081540189527825 1803.0;1572.0 furan-2-yl-(2-methyltetrazol-5-yl)methanol 127004732 InChI=1S/C7H8N4O2/c1-11-9-7(8-10-11)6(12)5-3-2-4-13-5/h2-4,6,12H,1H3 XEQFRLIOERUGQY-UHFFFAOYSA-N XEQFRLIOERUGQY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5342596180945623 CN1N=C(N=N1)C(C2=CC=CO2)O 0.17924211827302416 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 (pyrimidin-5-yliminomethylamino) acetate 76849925 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-2-8-4-9-3-7/h2-5H,1H3,(H,10,11) FNQZXGUGTVYGBT-UHFFFAOYSA-N FNQZXGUGTVYGBT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5040525245774782 CC(=O)ONC=NC1=CN=CN=C1 0.17889738578920303 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 (pyrimidin-4-yliminomethylamino) acetate 12318764 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-2-3-8-4-9-7/h2-5H,1H3,(H,8,9,10,11) IOWKFCMNPGDQAB-UHFFFAOYSA-N IOWKFCMNPGDQAB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5029618340462036 CC(=O)ONC=NC1=NC=NC=C1 0.17866741720066837 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270828 222.0 (pyrazin-2-yliminomethylamino) acetate 12278546 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-4-8-2-3-9-7/h2-5H,1H3,(H,9,10,11) LYZCJJKBNRNMBB-UHFFFAOYSA-N LYZCJJKBNRNMBB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5024556065237 CC(=O)ONC=NC1=NC=CN=C1 0.17856068075665474 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid 136801029 InChI=1S/C7H8N4O2/c1-4-5(6(12)13)2-11-7(10-4)8-3-9-11/h3H,2H2,1H3,(H,12,13)(H,8,9,10) BQHGOKGDPMKBMR-UHFFFAOYSA-N BQHGOKGDPMKBMR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6048011336456078 CC1=C(CN2C(=NC=N2)N1)C(=O)O 0.17835787202095604 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-(5-aminopyrimidin-4-yl)iminopropanoic acid 129925706 InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13) VFLPTVRNOBXDGU-UHFFFAOYSA-N VFLPTVRNOBXDGU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5539571765769395 CC(=NC1=NC=NC=C1N)C(=O)O 0.17823161973660714 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7 59.0138:[C2H2O2+H]-;71.014:[C3H3O2]- 31.08154018952783 1803.0;1572.0 furan-2-yl-(2-methyltetrazol-5-yl)methanol 127004732 InChI=1S/C7H8N4O2/c1-11-9-7(8-10-11)6(12)5-3-2-4-13-5/h2-4,6,12H,1H3 XEQFRLIOERUGQY-UHFFFAOYSA-N XEQFRLIOERUGQY UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5342596180945623 CN1N=C(N=N1)C(C2=CC=CO2)O 0.17924211827302416 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 222.0 (pyrimidin-5-yliminomethylamino) acetate 76849925 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-2-8-4-9-3-7/h2-5H,1H3,(H,10,11) FNQZXGUGTVYGBT-UHFFFAOYSA-N FNQZXGUGTVYGBT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5040525245774782 CC(=O)ONC=NC1=CN=CN=C1 0.178897385789203 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 222.0 (pyrimidin-4-yliminomethylamino) acetate 12318764 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-2-3-8-4-9-7/h2-5H,1H3,(H,8,9,10,11) IOWKFCMNPGDQAB-UHFFFAOYSA-N IOWKFCMNPGDQAB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5029618340462036 CC(=O)ONC=NC1=NC=NC=C1 0.17866741720066837 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 33.89323906270829 222.0 (pyrazin-2-yliminomethylamino) acetate 12278546 InChI=1S/C7H8N4O2/c1-6(12)13-11-5-10-7-4-8-2-3-9-7/h2-5H,1H3,(H,9,10,11) LYZCJJKBNRNMBB-UHFFFAOYSA-N LYZCJJKBNRNMBB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5024556065237 CC(=O)ONC=NC1=NC=CN=C1 0.1785606807566547 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid 136801029 InChI=1S/C7H8N4O2/c1-4-5(6(12)13)2-11-7(10-4)8-3-9-11/h3H,2H2,1H3,(H,12,13)(H,8,9,10) BQHGOKGDPMKBMR-UHFFFAOYSA-N BQHGOKGDPMKBMR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6048011336456078 CC1=C(CN2C(=NC=N2)N1)C(=O)O 0.17835787202095602 0.0 0.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-(5-aminopyrimidin-4-yl)iminopropanoic acid 129925706 InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13) VFLPTVRNOBXDGU-UHFFFAOYSA-N VFLPTVRNOBXDGU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5539571765769395 CC(=NC1=NC=NC=C1N)C(=O)O 0.17823161973660712 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3-fluoro-2-hydroxypropyl)thiolan-3-ol 130906405 InChI=1S/C7H13FO2S/c8-2-6(9)1-5-3-11-4-7(5)10/h5-7,9-10H,1-4H2 ZJTALKGFOYUNNJ-UHFFFAOYSA-N ZJTALKGFOYUNNJ UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.840922681632243 C1C(C(CS1)O)CC(CF)O 0.17730584122314846 0.0 0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 (2E)-2-(pyrimidin-2-ylhydrazinylidene)propanoic acid 10749860 InChI=1S/C7H8N4O2/c1-5(6(12)13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,12,13)(H,8,9,11)/b10-5+ GBYWLEOXDNLYCE-BJMVGYQFSA-N GBYWLEOXDNLYCE BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5486589527105655 C/C(=N\NC1=NC=CC=N1)/C(=O)O 0.1771145062847585 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-(pyrimidin-2-ylhydrazinylidene)propanoic acid 85255501 InChI=1S/C7H8N4O2/c1-5(6(12)13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,12,13)(H,8,9,11) GBYWLEOXDNLYCE-UHFFFAOYSA-N GBYWLEOXDNLYCE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5486589527105655 CC(=NNC1=NC=CC=N1)C(=O)O 0.1771145062847585 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 (2Z)-2-(pyrimidin-2-ylhydrazinylidene)propanoic acid 101935129 InChI=1S/C7H8N4O2/c1-5(6(12)13)10-11-7-8-3-2-4-9-7/h2-4H,1H3,(H,12,13)(H,8,9,11)/b10-5- GBYWLEOXDNLYCE-YHYXMXQVSA-N GBYWLEOXDNLYCE YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5486589527105655 C/C(=N/NC1=NC=CC=N1)/C(=O)O 0.1771145062847585 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 3-(cyclopropylamino)-1,2,4-triazine-5-carboxylic acid 105438529 InChI=1S/C7H8N4O2/c12-6(13)5-3-8-11-7(10-5)9-4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11) OTLHSMXYCZDKFT-UHFFFAOYSA-N OTLHSMXYCZDKFT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5680369808086213 C1CC1NC2=NC(=CN=N2)C(=O)O 0.17710199067734436 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 3-(cyclopropylamino)-1,2,4-triazine-5-carboxylic acid 105438529 InChI=1S/C7H8N4O2/c12-6(13)5-3-8-11-7(10-5)9-4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11) OTLHSMXYCZDKFT-UHFFFAOYSA-N OTLHSMXYCZDKFT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5680369808086213 C1CC1NC2=NC(=CN=N2)C(=O)O 0.17710199067734433 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 24.216700324001177 878.0 diethoxymethylsilylmethanethiol 123141701 InChI=1S/C6H16O2SSi/c1-3-7-6(8-4-2)10-5-9/h6,9H,3-5,10H2,1-2H3 HLKGFZUWEWOOAY-UHFFFAOYSA-N HLKGFZUWEWOOAY UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.592399506330185 CCOC(OCC)[SiH2]CS 0.17679214520277042 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.4062437000251 1574.0 3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propanenitrile 78176180 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(12)10-7(9)11-6(4)13/h4H,1-2H2,(H3,9,10,11,12,13) OPTQXLHGCVADGW-UHFFFAOYSA-N OPTQXLHGCVADGW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6512255200447526 C(CC1C(=O)NC(=NC1=O)N)C#N 0.1767459572531487 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 (2E)-2-(pyrazin-2-ylhydrazinylidene)propanoic acid 10511565 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13)/b10-5+ MJMFTKWRSZFFJC-BJMVGYQFSA-N MJMFTKWRSZFFJC BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5450390235927403 C/C(=N\NC1=NC=CN=C1)/C(=O)O 0.17635125587966968 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-(pyrazin-2-ylhydrazinylidene)propanoic acid 85166791 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13) MJMFTKWRSZFFJC-UHFFFAOYSA-N MJMFTKWRSZFFJC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5450390235927403 CC(=NNC1=NC=CN=C1)C(=O)O 0.17635125587966968 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 (2Z)-2-(pyrazin-2-ylhydrazinylidene)propanoic acid 101935130 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13)/b10-5- MJMFTKWRSZFFJC-YHYXMXQVSA-N MJMFTKWRSZFFJC YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5450390235927403 C/C(=N/NC1=NC=CN=C1)/C(=O)O 0.17635125587966968 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.4062437000251 1574.0 3-(2-amino-4,6-dioxo-1H-pyrimidin-5-yl)propanenitrile 78176180 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(12)10-7(9)11-6(4)13/h4H,1-2H2,(H3,9,10,11,12,13) OPTQXLHGCVADGW-UHFFFAOYSA-N OPTQXLHGCVADGW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6512255200447526 C(CC1C(=O)NC(=NC1=O)N)C#N 0.17674595725314868 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 (2E)-2-(pyrazin-2-ylhydrazinylidene)propanoic acid 10511565 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13)/b10-5+ MJMFTKWRSZFFJC-BJMVGYQFSA-N MJMFTKWRSZFFJC BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5450390235927403 C/C(=N\NC1=NC=CN=C1)/C(=O)O 0.17635125587966965 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 2-(pyrazin-2-ylhydrazinylidene)propanoic acid 85166791 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13) MJMFTKWRSZFFJC-UHFFFAOYSA-N MJMFTKWRSZFFJC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5450390235927403 CC(=NNC1=NC=CN=C1)C(=O)O 0.17635125587966965 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.67153647828705 613.0 (2Z)-2-(pyrazin-2-ylhydrazinylidene)propanoic acid 101935130 InChI=1S/C7H8N4O2/c1-5(7(12)13)10-11-6-4-8-2-3-9-6/h2-4H,1H3,(H,9,11)(H,12,13)/b10-5- MJMFTKWRSZFFJC-YHYXMXQVSA-N MJMFTKWRSZFFJC YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5450390235927403 C/C(=N/NC1=NC=CN=C1)/C(=O)O 0.17635125587966965 0.0 0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69172099582446 1938.0 2-amino-3,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4,5-dione 136365069 InChI=1S/C7H8N4O2/c8-7-10-3-1-2-9-5(12)4(3)6(13)11-7/h1-2H2,(H,9,12)(H3,8,10,11,13) CUWIKYSPAAKPPN-UHFFFAOYSA-N CUWIKYSPAAKPPN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6657422709026303 C1CNC(=O)C2=C1N=C(NC2=O)N 0.1761332372259158 0.0 -1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69172099582446 1938.0 5-(2-aminoethyl)-3H-[1,3]oxazolo[4,5-d]pyrimidin-2-one 84070991 InChI=1S/C7H8N4O2/c8-2-1-5-9-3-4-6(10-5)11-7(12)13-4/h3H,1-2,8H2,(H,9,10,11,12) FWXASMKLCYLWSJ-UHFFFAOYSA-N FWXASMKLCYLWSJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6655140930475405 C1=C2C(=NC(=N1)CCN)NC(=O)O2 0.17608512665947626 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.21012063881664 961.0 3-(5-aminopyrimidin-2-yl)-3-oxopropanamide 142652499 InChI=1S/C7H8N4O2/c8-4-2-10-7(11-3-4)5(12)1-6(9)13/h2-3H,1,8H2,(H2,9,13) FBMVUYMVDZEOKZ-UHFFFAOYSA-N FBMVUYMVDZEOKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5991884298394232 C1=C(C=NC(=N1)C(=O)CC(=O)N)N 0.17606687383492572 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H4N3O2]-H- 26.63591163887296 1542.0;1226.0 O-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine 136984411 InChI=1S/C7H8N4O2/c8-12-4-6-10-7(11-13-6)5-2-1-3-9-5/h1-3,9H,4,8H2 QWTNLELMHUCFLA-UHFFFAOYSA-N QWTNLELMHUCFLA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5643706178767771 C1=CNC(=C1)C2=NOC(=N2)CON 0.17606573780479173 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 19.749036898792365 1355.0 (2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methanol 71470968 InChI=1S/C7H8N4O2/c8-5-4-3(1-12)2-13-6(4)11-7(9)10-5/h2,12H,1H2,(H4,8,9,10,11) ZCYLHBBWIBTTEC-UHFFFAOYSA-N ZCYLHBBWIBTTEC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.632323205041859 C1=C(C2=C(N=C(N=C2O1)N)N)CO 0.17563752888166623 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.21012063881664 961.0 3-(5-aminopyrimidin-2-yl)-3-oxopropanamide 142652499 InChI=1S/C7H8N4O2/c8-4-2-10-7(11-3-4)5(12)1-6(9)13/h2-3H,1,8H2,(H2,9,13) FBMVUYMVDZEOKZ-UHFFFAOYSA-N FBMVUYMVDZEOKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5991884298394232 C1=C(C=NC(=N1)C(=O)CC(=O)N)N 0.1760668738349257 0.0 -1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H4N3O2]-H- 26.63591163887297 1542.0;1226.0 O-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine 136984411 InChI=1S/C7H8N4O2/c8-12-4-6-10-7(11-13-6)5-2-1-3-9-5/h1-3,9H,4,8H2 QWTNLELMHUCFLA-UHFFFAOYSA-N QWTNLELMHUCFLA UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5643706178767771 C1=CNC(=C1)C2=NOC(=N2)CON 0.17606573780479173 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 19.749036898792365 1355.0 (2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methanol 71470968 InChI=1S/C7H8N4O2/c8-5-4-3(1-12)2-13-6(4)11-7(9)10-5/h2,12H,1H2,(H4,8,9,10,11) ZCYLHBBWIBTTEC-UHFFFAOYSA-N ZCYLHBBWIBTTEC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.632323205041859 C1=C(C2=C(N=C(N=C2O1)N)N)CO 0.1756375288816662 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 28.693545942290054 612.0 (Z)-2-methyl-3-(methylideneamino)-3-(triazol-2-yl)prop-2-enoic acid 69938889 InChI=1S/C7H8N4O2/c1-5(7(12)13)6(8-2)11-9-3-4-10-11/h3-4H,2H2,1H3,(H,12,13)/b6-5- CPYWSEBZXKEEKW-WAYWQWQTSA-N CPYWSEBZXKEEKW WAYWQWQTSA 2 C7H8N4O2 180.064726 1 5 0.5412243759587267 C/C(=C(\N=C)/N1N=CC=N1)/C(=O)O 0.175594107101118 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 6-amino-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid 136313041 InChI=1S/C7H8N4O2/c8-4-1-9-6-5(7(12)13)2-10-11(6)3-4/h1-2,9H,3,8H2,(H,12,13) UMGSQMVFSOGNEM-UHFFFAOYSA-N UMGSQMVFSOGNEM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6293810528185847 C1C(=CNC2=C(C=NN21)C(=O)O)N 0.17546480171707698 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.054923826116852 678.0 3-(dimethoxymethylsilyl)propane-1-thiol 169231 InChI=1S/C6H16O2SSi/c1-7-6(8-2)10-5-3-4-9/h6,9H,3-5,10H2,1-2H3 LOOUJXUUGIUEBC-UHFFFAOYSA-N LOOUJXUUGIUEBC UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.6253689717603976 COC(OC)[SiH2]CCCS 0.1748266434130199 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 2-(2,3-dihydro-1H-imidazol-2-yl)-4-hydroxy-1H-pyrimidin-6-one 129932124 InChI=1S/C7H8N4O2/c12-4-3-5(13)11-7(10-4)6-8-1-2-9-6/h1-3,6,8-9H,(H2,10,11,12,13) JQSRHAWSPAGGHZ-UHFFFAOYSA-N JQSRHAWSPAGGHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6124836182856088 C1=CNC(N1)C2=NC(=CC(=O)N2)O 0.17349159098158545 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 20.054923826116855 678.0 3-(dimethoxymethylsilyl)propane-1-thiol 169231 InChI=1S/C6H16O2SSi/c1-7-6(8-2)10-5-3-4-9/h6,9H,3-5,10H2,1-2H3 LOOUJXUUGIUEBC-UHFFFAOYSA-N LOOUJXUUGIUEBC UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.6253689717603976 COC(OC)[SiH2]CCCS 0.1748266434130199 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.69983430074346 1226.0 2-(2,3-dihydro-1H-imidazol-2-yl)-4-hydroxy-1H-pyrimidin-6-one 129932124 InChI=1S/C7H8N4O2/c12-4-3-5(13)11-7(10-4)6-8-1-2-9-6/h1-3,6,8-9H,(H2,10,11,12,13) JQSRHAWSPAGGHZ-UHFFFAOYSA-N JQSRHAWSPAGGHZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6124836182856088 C1=CNC(N1)C2=NC(=CC(=O)N2)O 0.17349159098158543 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 3-ethyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid 22239304 InChI=1S/C7H8N4O2/c1-2-5-8-9-6-3-4(7(12)13)10-11(5)6/h3,10H,2H2,1H3,(H,12,13) HWGFRCQATJCSOL-UHFFFAOYSA-N HWGFRCQATJCSOL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5570037618787484 CCC1=NN=C2N1NC(=C2)C(=O)O 0.17321289809045987 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.864918372323407 1070.0 4-ethoxy-6-(ethylamino)-1H-1,3,5-triazin-2-one 60126057 InChI=1S/C7H8N4O2/c1-3-8-5-9-6(12)11-7(10-5)13-4-2/h1-2H,3-4H2,(H2,8,9,10,11,12) HLBRVOLZUPWXOJ-UHFFFAOYSA-N HLBRVOLZUPWXOJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6804350608842158 [CH]CNC1=NC(=NC(=O)N1)OC[CH] 0.17317446749478338 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.864918372323414 1070.0 NA 60126057 InChI=1S/C7H8N4O2/c1-3-8-5-9-6(12)11-7(10-5)13-4-2/h1-2H,3-4H2,(H2,8,9,10,11,12) HLBRVOLZUPWXOJ-UHFFFAOYSA-N HLBRVOLZUPWXOJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6804350608842158 [CH]CNC1=NC(=NC(=O)N1)OC[CH] 0.17317446749478338 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 2-ethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione 137201458 InChI=1S/C7H8N4O2/c1-2-4-8-7-9-5(12)3-6(13)11(7)10-4/h2-3H2,1H3,(H,8,9,10,12) MTZYDRLREWRHSB-UHFFFAOYSA-N MTZYDRLREWRHSB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.548130073132903 CCC1=NN2C(=O)CC(=O)NC2=N1 0.1729046832569478 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.22148079197034 960.0 2-(azidomethyl)-5-methoxy-1H-pyridin-4-one 42625824 InChI=1S/C7H8N4O2/c1-13-7-4-9-5(2-6(7)12)3-10-11-8/h2,4H,3H2,1H3,(H,9,12) NGRHKUYBHGKLFB-UHFFFAOYSA-N NGRHKUYBHGKLFB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5829809943393914 COC1=CNC(=CC1=O)CN=[N+]=[N-] 0.17267392844100357 0.0 1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 24.216700324001177 878.0 diethoxymethyl-methyl-sulfanylsilane 123325375 InChI=1S/C6H16O2SSi/c1-4-7-6(8-5-2)10(3)9/h6,9-10H,4-5H2,1-3H3 NLVNKBJGUNJGOI-UHFFFAOYSA-N NLVNKBJGUNJGOI UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.5718596632702844 CCOC(OCC)[SiH](C)S 0.17246138539348776 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.69983430074346 1226.0 N'-pyrimidin-5-ylpropanediamide 131176591 InChI=1S/C7H8N4O2/c8-6(12)1-7(13)11-5-2-9-4-10-3-5/h2-4H,1H2,(H2,8,12)(H,11,13) DWWJPFGBRWAPPQ-UHFFFAOYSA-N DWWJPFGBRWAPPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6064546261456224 C1=C(C=NC=N1)NC(=O)CC(=O)N 0.17222039739095338 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.674131112802158 1366.0 3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propanenitrile 249715 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(12)10-7(9)11-6(4)13/h1-2H2,(H4,9,10,11,12,13) CIMJGWIFKONMOQ-UHFFFAOYSA-N CIMJGWIFKONMOQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6154445809369395 C(CC1=C(N=C(NC1=O)N)O)C#N 0.17191823243695253 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.22148079197034 960.0 2-(azidomethyl)-5-methoxy-1H-pyridin-4-one 42625824 InChI=1S/C7H8N4O2/c1-13-7-4-9-5(2-6(7)12)3-10-11-8/h2,4H,3H2,1H3,(H,9,12) NGRHKUYBHGKLFB-UHFFFAOYSA-N NGRHKUYBHGKLFB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5829809943393914 COC1=CNC(=CC1=O)CN=[N+]=[N-] 0.17267392844100354 0.0 1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H6O2-2H]-H- 24.216700324001177 878.0 diethoxymethyl-methyl-sulfanylsilane 123325375 InChI=1S/C6H16O2SSi/c1-4-7-6(8-5-2)10(3)9/h6,9-10H,4-5H2,1-3H3 NLVNKBJGUNJGOI-UHFFFAOYSA-N NLVNKBJGUNJGOI UHFFFAOYSA 2 C6H16O2SSi 180.064027 1 5 0.5718596632702844 CCOC(OCC)[SiH](C)S 0.17246138539348774 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.69983430074346 1226.0 N'-pyrimidin-5-ylpropanediamide 131176591 InChI=1S/C7H8N4O2/c8-6(12)1-7(13)11-5-2-9-4-10-3-5/h2-4H,1H2,(H2,8,12)(H,11,13) DWWJPFGBRWAPPQ-UHFFFAOYSA-N DWWJPFGBRWAPPQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6064546261456224 C1=C(C=NC=N1)NC(=O)CC(=O)N 0.17222039739095335 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.674131112802158 1366.0 3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propanenitrile 249715 InChI=1S/C7H8N4O2/c8-3-1-2-4-5(12)10-7(9)11-6(4)13/h1-2H2,(H4,9,10,11,12,13) CIMJGWIFKONMOQ-UHFFFAOYSA-N CIMJGWIFKONMOQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6154445809369395 C(CC1=C(N=C(NC1=O)N)O)C#N 0.1719182324369525 0.0 -1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid 136923452 InChI=1S/C7H8N4O2/c1-4-5(6(12)13)2-11-7(10-4)8-3-9-11/h2-4H,1H3,(H,12,13)(H,8,9,10) DKKFGYIVCMXLAD-UHFFFAOYSA-N DKKFGYIVCMXLAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5491006396352804 CC1C(=CN2C(=NC=N2)N1)C(=O)O 0.17154655019870413 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 136085844 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10) LGEITOWAWQQMSU-UHFFFAOYSA-N LGEITOWAWQQMSU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5486687613449936 CC1C=C(NC2=NC=NN12)C(=O)O 0.1714554900510379 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 (7R)-7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 136912528 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10)/t4-/m1/s1 LGEITOWAWQQMSU-SCSAIBSYSA-N LGEITOWAWQQMSU SCSAIBSYSA 2 C7H8N4O2 180.064726 1 5 0.5486687613449936 C[C@@H]1C=C(NC2=NC=NN12)C(=O)O 0.1714554900510379 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 (7S)-7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 136912529 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10)/t4-/m0/s1 LGEITOWAWQQMSU-BYPYZUCNSA-N LGEITOWAWQQMSU BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.5486687613449936 C[C@H]1C=C(NC2=NC=NN12)C(=O)O 0.1714554900510379 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 136085844 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10) LGEITOWAWQQMSU-UHFFFAOYSA-N LGEITOWAWQQMSU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5486687613449936 CC1C=C(NC2=NC=NN12)C(=O)O 0.17145549005103788 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 (7R)-7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 136912528 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10)/t4-/m1/s1 LGEITOWAWQQMSU-SCSAIBSYSA-N LGEITOWAWQQMSU SCSAIBSYSA 2 C7H8N4O2 180.064726 1 5 0.5486687613449936 C[C@@H]1C=C(NC2=NC=NN12)C(=O)O 0.17145549005103788 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 (7S)-7-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid 136912529 InChI=1S/C7H8N4O2/c1-4-2-5(6(12)13)10-7-8-3-9-11(4)7/h2-4H,1H3,(H,12,13)(H,8,9,10)/t4-/m0/s1 LGEITOWAWQQMSU-BYPYZUCNSA-N LGEITOWAWQQMSU BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.5486687613449936 C[C@H]1C=C(NC2=NC=NN12)C(=O)O 0.17145549005103788 0.0 0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.312485618640817 1421.0 N-(1H-1,2,4-triazol-5-yl)-2,3-dihydrofuran-5-carboxamide 131104528 InChI=1S/C7H8N4O2/c12-6(5-2-1-3-13-5)10-7-8-4-9-11-7/h2,4H,1,3H2,(H2,8,9,10,11,12) ASFCCOBYFFGABG-UHFFFAOYSA-N ASFCCOBYFFGABG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6160062945982973 C1COC(=C1)C(=O)NC2=NC=NN2 0.171261807609298 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.312485618640817 1421.0 N-(1H-1,2,4-triazol-5-yl)-2,3-dihydrofuran-4-carboxamide 130674556 InChI=1S/C7H8N4O2/c12-6(5-1-2-13-3-5)10-7-8-4-9-11-7/h3-4H,1-2H2,(H2,8,9,10,11,12) QDCGLQCTJQXTBN-UHFFFAOYSA-N QDCGLQCTJQXTBN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6144524473549124 C1COC=C1C(=O)NC2=NC=NN2 0.17093418391851364 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.312485618640817 1421.0 N-(1H-1,2,4-triazol-5-yl)-2,3-dihydrofuran-4-carboxamide 130674556 InChI=1S/C7H8N4O2/c12-6(5-1-2-13-3-5)10-7-8-4-9-11-7/h3-4H,1-2H2,(H2,8,9,10,11,12) QDCGLQCTJQXTBN-UHFFFAOYSA-N QDCGLQCTJQXTBN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6144524473549124 C1COC=C1C(=O)NC2=NC=NN2 0.17093418391851362 0.0 -0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,4-bis(sulfanyl)heptan-3-ol 18934126 InChI=1S/C7H16OS2/c1-2-3-7(10)6(8)4-5-9/h6-10H,2-5H2,1H3 QKKYHAKXGRWMTA-UHFFFAOYSA-N QKKYHAKXGRWMTA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.8103486007334966 CCCC(C(CCS)O)S 0.1708593946570329 0.0 1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.758758873779936 710.0 (1,3-dimethyl-4,6-dioxo-1,3-diazinan-2-ylidene)cyanamide 88488019 InChI=1S/C7H8N4O2/c1-10-5(12)3-6(13)11(2)7(10)9-4-8/h3H2,1-2H3 CMFDRUCIOXWZAF-UHFFFAOYSA-N CMFDRUCIOXWZAF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5381211444090557 CN1C(=O)CC(=O)N(C1=NC#N)C 0.17079433284556433 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.69983430074346 1226.0 N'-pyrimidin-2-ylpropanediamide 130723013 InChI=1S/C7H8N4O2/c8-5(12)4-6(13)11-7-9-2-1-3-10-7/h1-3H,4H2,(H2,8,12)(H,9,10,11,13) WOJZULVPUGDPNE-UHFFFAOYSA-N WOJZULVPUGDPNE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5968338646604786 C1=CN=C(N=C1)NC(=O)CC(=O)N 0.17019189079267769 0.0 -1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 20.69983430074346 1226.0 N'-pyrimidin-2-ylpropanediamide 130723013 InChI=1S/C7H8N4O2/c8-5(12)4-6(13)11-7-9-2-1-3-10-7/h1-3H,4H2,(H2,8,12)(H,9,10,11,13) WOJZULVPUGDPNE-UHFFFAOYSA-N WOJZULVPUGDPNE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5968338646604786 C1=CN=C(N=C1)NC(=O)CC(=O)N 0.17019189079267766 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 5-amino-1-(2-cyanoethyl)pyrazole-4-carboxylic acid 4739106 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(9)5(4-10-11)7(12)13/h4H,1,3,9H2,(H,12,13) QMIHBRFADJTKLP-UHFFFAOYSA-N QMIHBRFADJTKLP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6013319336034595 C1=NN(C(=C1C(=O)O)N)CCC#N 0.16955073519629657 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 2-fluoro-2-pentylsulfanylacetic acid 107746140 InChI=1S/C7H13FO2S/c1-2-3-4-5-11-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10) CQPOSDAAEWSMGO-UHFFFAOYSA-N CQPOSDAAEWSMGO UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6209794487171902 CCCCCSC(C(=O)O)F 0.16944179877374155 0.0 2.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.680904041094504 1365.0 6-amino-4-hydroxy-5-(methylamino)-2-oxo-1H-pyridine-3-carbonitrile 143845998 InChI=1S/C7H8N4O2/c1-10-4-5(12)3(2-8)7(13)11-6(4)9/h10H,1H3,(H4,9,11,12,13) RHZKJFWAWNKCKO-UHFFFAOYSA-N RHZKJFWAWNKCKO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.603601142959746 CNC1=C(NC(=O)C(=C1O)C#N)N 0.16943559330518557 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 856.0 2-fluoro-2-pentylsulfanylacetic acid 107746140 InChI=1S/C7H13FO2S/c1-2-3-4-5-11-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10) CQPOSDAAEWSMGO-UHFFFAOYSA-N CQPOSDAAEWSMGO UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.6209794487171902 CCCCCSC(C(=O)O)F 0.16944179877374155 0.0 2.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.680904041094504 1365.0 6-amino-4-hydroxy-5-(methylamino)-2-oxo-1H-pyridine-3-carbonitrile 143845998 InChI=1S/C7H8N4O2/c1-10-4-5(12)3(2-8)7(13)11-6(4)9/h10H,1H3,(H4,9,11,12,13) RHZKJFWAWNKCKO-UHFFFAOYSA-N RHZKJFWAWNKCKO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.603601142959746 CNC1=C(NC(=O)C(=C1O)C#N)N 0.16943559330518554 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 22.323801676770454 1044.0 (4aR,6S,7aR)-6-azido-5,6,7,7a-tetrahydro-4aH-cyclopenta[b][1,4]oxazin-2-one 101810197 InChI=1S/C7H8N4O2/c8-11-10-4-1-5-6(2-4)13-7(12)3-9-5/h3-6H,1-2H2/t4-,5+,6+/m0/s1 JQUAEKQXUJAJAI-KVQBGUIXSA-N JQUAEKQXUJAJAI KVQBGUIXSA 2 C7H8N4O2 180.064726 1 5 0.5766720473859397 C1[C@@H](C[C@@H]2[C@@H]1N=CC(=O)O2)N=[N+]=[N-] 0.16942034320946375 0.0 1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 22.323801676770454 1044.0 6-azido-5,6,7,7a-tetrahydro-4aH-cyclopenta[b][1,4]oxazin-2-one 130004514 InChI=1S/C7H8N4O2/c8-11-10-4-1-5-6(2-4)13-7(12)3-9-5/h3-6H,1-2H2 JQUAEKQXUJAJAI-UHFFFAOYSA-N JQUAEKQXUJAJAI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5766720473859397 C1C(CC2C1N=CC(=O)O2)N=[N+]=[N-] 0.16942034320946375 0.0 1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.83224218364849 653.0 2-(3-cyano-1,2,4-triazol-1-yl)-2-methylpropanoic acid 82235977 InChI=1S/C7H8N4O2/c1-7(2,6(12)13)11-4-9-5(3-8)10-11/h4H,1-2H3,(H,12,13) XIKQADOKMDSKMU-UHFFFAOYSA-N XIKQADOKMDSKMU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.520580164203458 CC(C)(C(=O)O)N1C=NC(=N1)C#N 0.16939591512804844 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.24425336884465 958.0 5-(azidomethyl)-3-prop-2-ynyl-1,3-oxazolidin-2-one 71445824 InChI=1S/C7H8N4O2/c1-2-3-11-5-6(4-9-10-8)13-7(11)12/h1,6H,3-5H2 HPCQCKWZXMMZFL-UHFFFAOYSA-N HPCQCKWZXMMZFL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.56667384035963 C#CCN1CC(OC1=O)CN=[N+]=[N-] 0.1692844099448832 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 6-methoxy-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137205405 InChI=1S/C7H8N4O2/c1-4-5(13-2)6(12)10-7-8-3-9-11(4)7/h3H,1-2H3,(H,8,9,10,12) AIAGIRCHNLEZSC-UHFFFAOYSA-N AIAGIRCHNLEZSC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5614082111949958 CC1=C(C(=O)NC2=NC=NN12)OC 0.16920861396633585 0.0 0.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.83224218364849 653.0 2-(3-cyano-1,2,4-triazol-1-yl)-2-methylpropanoic acid 82235977 InChI=1S/C7H8N4O2/c1-7(2,6(12)13)11-4-9-5(3-8)10-11/h4H,1-2H3,(H,12,13) XIKQADOKMDSKMU-UHFFFAOYSA-N XIKQADOKMDSKMU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.520580164203458 CC(C)(C(=O)O)N1C=NC(=N1)C#N 0.1693959151280484 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.24425336884465 958.0 5-(azidomethyl)-3-prop-2-ynyl-1,3-oxazolidin-2-one 71445824 InChI=1S/C7H8N4O2/c1-2-3-11-5-6(4-9-10-8)13-7(11)12/h1,6H,3-5H2 HPCQCKWZXMMZFL-UHFFFAOYSA-N HPCQCKWZXMMZFL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.56667384035963 C#CCN1CC(OC1=O)CN=[N+]=[N-] 0.16928440994488317 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 6-methoxy-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137205405 InChI=1S/C7H8N4O2/c1-4-5(13-2)6(12)10-7-8-3-9-11(4)7/h3H,1-2H3,(H,8,9,10,12) AIAGIRCHNLEZSC-UHFFFAOYSA-N AIAGIRCHNLEZSC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5614082111949958 CC1=C(C(=O)NC2=NC=NN12)OC 0.16920861396633582 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 5-[(4-methylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 137773103 InChI=1S/C7H8N4O2/c1-5-2-8-11(3-5)4-6-9-10-7(12)13-6/h2-3H,4H2,1H3,(H,10,12) AGKXGAKXRONMIU-UHFFFAOYSA-N AGKXGAKXRONMIU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6117434013066754 CC1=CN(N=C1)CC2=NNC(=O)O2 0.16893805044487062 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 5-[(3-methylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 137773109 InChI=1S/C7H8N4O2/c1-5-2-3-11(10-5)4-6-8-9-7(12)13-6/h2-3H,4H2,1H3,(H,9,12) FAXQCXBJSPVJFR-UHFFFAOYSA-N FAXQCXBJSPVJFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6117434013066754 CC1=NN(C=C1)CC2=NNC(=O)O2 0.16893805044487062 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 6-methoxy-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137224754 InChI=1S/C7H8N4O2/c1-4-8-7-9-6(12)5(13-2)3-11(7)10-4/h3H,1-2H3,(H,8,9,10,12) MNMLAPDNMZLQEW-UHFFFAOYSA-N MNMLAPDNMZLQEW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.559784041399062 CC1=NN2C=C(C(=O)NC2=N1)OC 0.16886616299165375 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 23.72705310183397 917.0 6-methoxy-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137224754 InChI=1S/C7H8N4O2/c1-4-8-7-9-6(12)5(13-2)3-11(7)10-4/h3H,1-2H3,(H,8,9,10,12) MNMLAPDNMZLQEW-UHFFFAOYSA-N MNMLAPDNMZLQEW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.559784041399062 CC1=NN2C=C(C(=O)NC2=N1)OC 0.1688661629916537 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 5-[(5-methylpyrazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 137773105 InChI=1S/C7H8N4O2/c1-5-2-3-8-11(5)4-6-9-10-7(12)13-6/h2-3H,4H2,1H3,(H,10,12) LLXKAMNUTKYZRM-UHFFFAOYSA-N LLXKAMNUTKYZRM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6112875737438818 CC1=CC=NN1CC2=NNC(=O)O2 0.1688419406701682 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 3-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid 145760729 InChI=1S/C7H8N4O2/c12-7(13)4-3-9-11-6(4)5-1-2-8-10-5/h1-3,6,9,11H,(H,8,10)(H,12,13) XXRKEGSYAAJYPR-UHFFFAOYSA-N XXRKEGSYAAJYPR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5360931833999028 C1=C(NN=C1)C2C(=CNN2)C(=O)O 0.16880396991116764 0.0 -2.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-bis(sulfanyl)heptan-2-ol 18934137 InChI=1S/C7H16OS2/c1-2-3-4-7(10)6(8)5-9/h6-10H,2-5H2,1H3 ZZSMDGHRWDTPLL-UHFFFAOYSA-N ZZSMDGHRWDTPLL UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7995174537390259 CCCCC(C(CS)O)S 0.1685756821692943 0.0 2.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.4062437000251 1574.0 6-(1-hydroxyethyl)-1,4-dihydropyrazolo[3,4-b]pyrazin-5-one 44829121 InChI=1S/C7H8N4O2/c1-3(12)5-7(13)9-4-2-8-11-6(4)10-5/h2-3,12H,1H3,(H,9,13)(H,8,10,11) UUFOUDWQFMTMIB-UHFFFAOYSA-N UUFOUDWQFMTMIB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6111330528014415 CC(C1=NC2=C(C=NN2)NC1=O)O 0.16829258955769202 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 4-(diaminomethylideneamino)pyridine-3-carboxylic acid 129452940 InChI=1S/C7H8N4O2/c8-7(9)11-5-1-2-10-3-4(5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) GMLBDJBZRJSIBU-UHFFFAOYSA-N GMLBDJBZRJSIBU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5321896798354173 C1=CN=CC(=C1N=C(N)N)C(=O)O 0.16798092874658013 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.4062437000251 1574.0 6-(1-hydroxyethyl)-1,4-dihydropyrazolo[3,4-b]pyrazin-5-one 44829121 InChI=1S/C7H8N4O2/c1-3(12)5-7(13)9-4-2-8-11-6(4)10-5/h2-3,12H,1H3,(H,9,13)(H,8,10,11) UUFOUDWQFMTMIB-UHFFFAOYSA-N UUFOUDWQFMTMIB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6111330528014415 CC(C1=NC2=C(C=NN2)NC1=O)O 0.168292589557692 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 4-(diaminomethylideneamino)pyridine-3-carboxylic acid 129452940 InChI=1S/C7H8N4O2/c8-7(9)11-5-1-2-10-3-4(5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) GMLBDJBZRJSIBU-UHFFFAOYSA-N GMLBDJBZRJSIBU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5321896798354173 C1=CN=CC(=C1N=C(N)N)C(=O)O 0.1679809287465801 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 6-[(aminodiazenyl)methyl]pyridine-2-carboxylic acid 135255892 InChI=1S/C7H8N4O2/c8-11-9-4-5-2-1-3-6(10-5)7(12)13/h1-3H,4H2,(H2,8,9)(H,12,13) RXRQVNLWWXXXQH-UHFFFAOYSA-N RXRQVNLWWXXXQH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5936653320144339 C1=CC(=NC(=C1)C(=O)O)CN=NN 0.16793425692337566 0.0 0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.64743278317825 1531.0 5-[(2-methylimidazol-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one 137773625 InChI=1S/C7H8N4O2/c1-5-8-2-3-11(5)4-6-9-10-7(12)13-6/h2-3H,4H2,1H3,(H,10,12) IXNSNQHHXDUTAO-UHFFFAOYSA-N IXNSNQHHXDUTAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6060467309758788 CC1=NC=CN1CC2=NNC(=O)O2 0.16773692583825126 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 1-methyl-1,2,4-triazole-3-carboxylate 131130457 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-9-4-11(2)10-6/h4-5H,1-2H3 ACTYZFVSNIVYMM-UHFFFAOYSA-N ACTYZFVSNIVYMM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5205757910852244 CC(C#N)OC(=O)C1=NN(C=N1)C 0.1676341211536978 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 methyl N-(4-cyano-2-methylpyrazol-3-yl)carbamate 79504046 InChI=1S/C7H8N4O2/c1-11-6(10-7(12)13-2)5(3-8)4-9-11/h4H,1-2H3,(H,10,12) RGXLBVCGPCDZMY-UHFFFAOYSA-N RGXLBVCGPCDZMY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49808872735448123 CN1C(=C(C=N1)C#N)NC(=O)OC 0.16756912511390976 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.192954365081807 305.0 methyl N-(4-cyano-1-methylpyrazol-3-yl)carbamate 104593252 InChI=1S/C7H8N4O2/c1-11-4-5(3-8)6(10-11)9-7(12)13-2/h4H,1-2H3,(H,9,10,12) MMUQUKDTHNPNGO-UHFFFAOYSA-N MMUQUKDTHNPNGO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49806806588188784 CN1C=C(C(=N1)NC(=O)OC)C#N 0.16756476870890474 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 21.888894682746393 405.0 2-cyclopropyl-2-(3,5-dioxo-1,2,4-triazolidin-4-yl)acetonitrile 107409633 InChI=1S/C7H8N4O2/c8-3-5(4-1-2-4)11-6(12)9-10-7(11)13/h4-5H,1-2H2,(H,9,12)(H,10,13) YDCZAZJQDOSOEF-UHFFFAOYSA-N YDCZAZJQDOSOEF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5705756617765805 C1CC1C(C#N)N2C(=O)NNC2=O 0.1672031097489936 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 4-(diaminomethylideneamino)pyridine-2-carboxylic acid 20619274 InChI=1S/C7H8N4O2/c8-7(9)11-4-1-2-10-5(3-4)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) BRZMWLZCLOSXIM-UHFFFAOYSA-N BRZMWLZCLOSXIM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.528244013342168 C1=CN=C(C=C1N=C(N)N)C(=O)O 0.16714899766414856 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.624904361970245 710.0 7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 264342 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10) ZBGAUULEZSORND-UHFFFAOYSA-N ZBGAUULEZSORND UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5904184339768663 CN1C2=CN=CN=C2NC(C1=O)O 0.16653607682713278 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.624904361970245 710.0 (7R)-7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 92270941 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10)/t6-/m1/s1 ZBGAUULEZSORND-ZCFIWIBFSA-N ZBGAUULEZSORND ZCFIWIBFSA 2 C7H8N4O2 180.064726 1 5 0.5904184339768663 CN1C2=CN=CN=C2N[C@@H](C1=O)O 0.16653607682713278 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.624904361970245 710.0 (7S)-7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 92270942 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10)/t6-/m0/s1 ZBGAUULEZSORND-LURJTMIESA-N ZBGAUULEZSORND LURJTMIESA 2 C7H8N4O2 180.064726 1 5 0.5904184339768663 CN1C2=CN=CN=C2N[C@H](C1=O)O 0.16653607682713278 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 1-methyl-1,2,4-triazole-3-carboxylate 131130457 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-9-4-11(2)10-6/h4-5H,1-2H3 ACTYZFVSNIVYMM-UHFFFAOYSA-N ACTYZFVSNIVYMM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5205757910852244 CC(C#N)OC(=O)C1=NN(C=N1)C 0.16763412115369777 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 305.0 methyl N-(4-cyano-2-methylpyrazol-3-yl)carbamate 79504046 InChI=1S/C7H8N4O2/c1-11-6(10-7(12)13-2)5(3-8)4-9-11/h4H,1-2H3,(H,10,12) RGXLBVCGPCDZMY-UHFFFAOYSA-N RGXLBVCGPCDZMY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49808872735448123 CN1C(=C(C=N1)C#N)NC(=O)OC 0.16756912511390976 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 29.19295436508181 305.0 methyl N-(4-cyano-1-methylpyrazol-3-yl)carbamate 104593252 InChI=1S/C7H8N4O2/c1-11-4-5(3-8)6(10-11)9-7(12)13-2/h4H,1-2H3,(H,9,10,12) MMUQUKDTHNPNGO-UHFFFAOYSA-N MMUQUKDTHNPNGO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49806806588188784 CN1C=C(C(=N1)NC(=O)OC)C#N 0.16756476870890474 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 21.8888946827464 405.0 2-cyclopropyl-2-(3,5-dioxo-1,2,4-triazolidin-4-yl)acetonitrile 107409633 InChI=1S/C7H8N4O2/c8-3-5(4-1-2-4)11-6(12)9-10-7(11)13/h4-5H,1-2H2,(H,9,12)(H,10,13) YDCZAZJQDOSOEF-UHFFFAOYSA-N YDCZAZJQDOSOEF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5705756617765805 C1CC1C(C#N)N2C(=O)NNC2=O 0.1672031097489936 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 26.02937565516288 753.0 4-(diaminomethylideneamino)pyridine-2-carboxylic acid 20619274 InChI=1S/C7H8N4O2/c8-7(9)11-4-1-2-10-5(3-4)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) BRZMWLZCLOSXIM-UHFFFAOYSA-N BRZMWLZCLOSXIM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.528244013342168 C1=CN=C(C=C1N=C(N)N)C(=O)O 0.16714899766414854 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.62490436197025 710.0 7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 264342 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10) ZBGAUULEZSORND-UHFFFAOYSA-N ZBGAUULEZSORND UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5904184339768663 CN1C2=CN=CN=C2NC(C1=O)O 0.16653607682713276 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.62490436197025 710.0 (7R)-7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 92270941 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10)/t6-/m1/s1 ZBGAUULEZSORND-ZCFIWIBFSA-N ZBGAUULEZSORND ZCFIWIBFSA 2 C7H8N4O2 180.064726 1 5 0.5904184339768663 CN1C2=CN=CN=C2N[C@@H](C1=O)O 0.16653607682713276 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.62490436197025 710.0 (7S)-7-hydroxy-5-methyl-7,8-dihydropteridin-6-one 92270942 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,6,12H,1H3,(H,8,9,10)/t6-/m0/s1 ZBGAUULEZSORND-LURJTMIESA-N ZBGAUULEZSORND LURJTMIESA 2 C7H8N4O2 180.064726 1 5 0.5904184339768663 CN1C2=CN=CN=C2N[C@H](C1=O)O 0.16653607682713276 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 1-methyltriazole-4-carboxylate 130634389 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-4-11(2)10-9-6/h4-5H,1-2H3 LJOSOUQZCABSMU-UHFFFAOYSA-N LJOSOUQZCABSMU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.515347670719969 CC(C#N)OC(=O)C1=CN(N=N1)C 0.1665317887994578 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 3-methyltriazole-4-carboxylate 130749766 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-4-9-10-11(6)2/h4-5H,1-2H3 KSOJXJOPMIYILJ-UHFFFAOYSA-N KSOJXJOPMIYILJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.515347670719969 CC(C#N)OC(=O)C1=CN=NN1C 0.1665317887994578 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 2-methyltriazole-4-carboxylate 131157293 InChI=1S/C7H8N4O2/c1-5(3-8)13-7(12)6-4-9-11(2)10-6/h4-5H,1-2H3 NHVSMXMSZDXSNG-UHFFFAOYSA-N NHVSMXMSZDXSNG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.515347670719969 CC(C#N)OC(=O)C1=NN(N=C1)C 0.1665317887994578 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.496322472943763 720.0 2-(2-fluoroethylsulfanyl)-3-methylbutanoic acid 105353440 InChI=1S/C7H13FO2S/c1-5(2)6(7(9)10)11-4-3-8/h5-6H,3-4H2,1-2H3,(H,9,10) DJTRXPVWZWODOF-UHFFFAOYSA-N DJTRXPVWZWODOF UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5914217269853633 CC(C)C(C(=O)O)SCCF 0.1664721188325825 0.0 2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 25.18106246925756 808.0 2-(4,5-diaminopyrazol-1-yl)-2H-furan-5-one 22062309 InChI=1S/C7H8N4O2/c8-4-3-10-11(7(4)9)5-1-2-6(12)13-5/h1-3,5H,8-9H2 NMXFXVZNAQWUEN-UHFFFAOYSA-N NMXFXVZNAQWUEN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5334657963278763 C1=CC(=O)OC1N2C(=C(C=N2)N)N 0.1664324009968609 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.496322472943763 720.0 2-(2-fluoroethylsulfanyl)-3-methylbutanoic acid 105353440 InChI=1S/C7H13FO2S/c1-5(2)6(7(9)10)11-4-3-8/h5-6H,3-4H2,1-2H3,(H,9,10) DJTRXPVWZWODOF-UHFFFAOYSA-N DJTRXPVWZWODOF UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5914217269853633 CC(C)C(C(=O)O)SCCF 0.16647211883258248 0.0 2.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 25.18106246925756 808.0 2-(4,5-diaminopyrazol-1-yl)-2H-furan-5-one 22062309 InChI=1S/C7H8N4O2/c8-4-3-10-11(7(4)9)5-1-2-6(12)13-5/h1-3,5H,8-9H2 NMXFXVZNAQWUEN-UHFFFAOYSA-N NMXFXVZNAQWUEN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5334657963278763 C1=CC(=O)OC1N2C(=C(C=N2)N)N 0.16643240099686085 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.249276638658728 2052.0 5-morpholin-2-yl-1,3,4-oxadiazole-2-carbonitrile 131458432 InChI=1S/C7H8N4O2/c8-3-6-10-11-7(13-6)5-4-9-1-2-12-5/h5,9H,1-2,4H2 PLVOSKNIVPZPBZ-UHFFFAOYSA-N PLVOSKNIVPZPBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6241818014141575 C1COC(CN1)C2=NN=C(O2)C#N 0.16642236628021295 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6,7-bis(sulfanyl)heptan-1-ol 20365736 InChI=1S/C7H16OS2/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2 GKZPOCCANJNWTC-UHFFFAOYSA-N GKZPOCCANJNWTC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7879824239333902 C(CCC(CS)S)CCO 0.16614355825600835 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 3-ethyl-4H-pyrrolo[2,3-d]triazole-5-carboxylic acid 137239684 InChI=1S/C7H8N4O2/c1-2-11-6-4(9-10-11)3-5(8-6)7(12)13/h3,8H,2H2,1H3,(H,12,13) MULFIUVFZDFHQT-UHFFFAOYSA-N MULFIUVFZDFHQT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5844640063291325 CCN1C2=C(C=C(N2)C(=O)O)N=N1 0.16599418701369759 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H2N3O2+H]- 22.88131214354371 1625.0;2348.0 3-methyl-5-(pyrazol-1-ylmethoxy)-1,2,4-oxadiazole 130610603 InChI=1S/C7H8N4O2/c1-6-9-7(13-10-6)12-5-11-4-2-3-8-11/h2-4H,5H2,1H3 OGSCYAXYQVJETQ-UHFFFAOYSA-N OGSCYAXYQVJETQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5540088636715153 CC1=NOC(=N1)OCN2C=CC=N2 0.16583640379334258 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 5-amino-1-(2-cyanoethyl)pyrazole-3-carboxylic acid 53719337 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(9)4-5(10-11)7(12)13/h4H,1,3,9H2,(H,12,13) CGDOQYKXSYGUEL-UHFFFAOYSA-N CGDOQYKXSYGUEL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5826841508744747 C1=C(N(N=C1C(=O)O)CCC#N)N 0.16561891021889028 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 1-carbamoyl-3-pyridin-2-ylurea 564989 InChI=1S/C7H8N4O2/c8-6(12)11-7(13)10-5-3-1-2-4-9-5/h1-4H,(H4,8,9,10,11,12,13) JZHDDPZVHRKTSN-UHFFFAOYSA-N JZHDDPZVHRKTSN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5294087625231322 C1=CC=NC(=C1)NC(=O)NC(=O)N 0.16520961635843254 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 5-methyl-2H-triazole-4-carboxylate 127001200 InChI=1S/C7H8N4O2/c1-4(3-8)13-7(12)6-5(2)9-11-10-6/h4H,1-2H3,(H,9,10,11) KFHKHCJJISTAKD-UHFFFAOYSA-N KFHKHCJJISTAKD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5087947671542474 CC1=NNN=C1C(=O)OC(C)C#N 0.16515013017072486 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 3-ethyl-4H-pyrrolo[2,3-d]triazole-5-carboxylic acid 137239684 InChI=1S/C7H8N4O2/c1-2-11-6-4(9-10-11)3-5(8-6)7(12)13/h3,8H,2H2,1H3,(H,12,13) MULFIUVFZDFHQT-UHFFFAOYSA-N MULFIUVFZDFHQT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5844640063291325 CCN1C2=C(C=C(N2)C(=O)O)N=N1 0.16599418701369756 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;101.0234_103.0 59.0138:[C2H2O2+H]-;101.0234:[C2H2N3O2+H]- 22.881312143543717 1625.0;2348.0 3-methyl-5-(pyrazol-1-ylmethoxy)-1,2,4-oxadiazole 130610603 InChI=1S/C7H8N4O2/c1-6-9-7(13-10-6)12-5-11-4-2-3-8-11/h2-4H,5H2,1H3 OGSCYAXYQVJETQ-UHFFFAOYSA-N OGSCYAXYQVJETQ UHFFFAOYSA 2 C7H8N4O2 180.064726 2 5 0.5540088636715153 CC1=NOC(=N1)OCN2C=CC=N2 0.16583640379334258 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 5-amino-1-(2-cyanoethyl)pyrazole-3-carboxylic acid 53719337 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(9)4-5(10-11)7(12)13/h4H,1,3,9H2,(H,12,13) CGDOQYKXSYGUEL-UHFFFAOYSA-N CGDOQYKXSYGUEL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5826841508744747 C1=C(N(N=C1C(=O)O)CCC#N)N 0.16561891021889025 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 1-carbamoyl-3-pyridin-2-ylurea 564989 InChI=1S/C7H8N4O2/c8-6(12)11-7(13)10-5-3-1-2-4-9-5/h1-4H,(H4,8,9,10,11,12,13) JZHDDPZVHRKTSN-UHFFFAOYSA-N JZHDDPZVHRKTSN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5294087625231322 C1=CC=NC(=C1)NC(=O)NC(=O)N 0.16520961635843256 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 27.010401966777323 696.0 1-cyanoethyl 5-methyl-2H-triazole-4-carboxylate 127001200 InChI=1S/C7H8N4O2/c1-4(3-8)13-7(12)6-5(2)9-11-10-6/h4H,1-2H3,(H,9,10,11) KFHKHCJJISTAKD-UHFFFAOYSA-N KFHKHCJJISTAKD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5087947671542474 CC1=NNN=C1C(=O)OC(C)C#N 0.16515013017072483 0.0 0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69577057551735 1937.0 5-amino-1-methyl-2,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione 84657228 InChI=1S/C7H8N4O2/c1-11-6-4(7(13)10-11)5(12)3(8)2-9-6/h2H,8H2,1H3,(H,9,12)(H,10,13) ZGGLSVQZSAMTLW-UHFFFAOYSA-N ZGGLSVQZSAMTLW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6132564704586266 CN1C2=C(C(=O)C(=CN2)N)C(=O)N1 0.16507545172345944 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 1-carbamoyl-1-pyridin-2-ylurea 141245089 InChI=1S/C7H8N4O2/c8-6(12)11(7(9)13)5-3-1-2-4-10-5/h1-4H,(H2,8,12)(H2,9,13) BCHWNDKEBOLXKY-UHFFFAOYSA-N BCHWNDKEBOLXKY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.528686664719568 C1=CC=NC(=C1)N(C(=O)N)C(=O)N 0.1650573643603561 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.392536070178377 918.0 6-hydroxy-5-methyl-6,8-dihydropteridin-7-one 53435949 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12) HGMICOAUKQSYPC-UHFFFAOYSA-N HGMICOAUKQSYPC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6049904428192115 CN1C(C(=O)NC2=NC=NC=C21)O 0.1648254736597332 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 1-carbamoyl-1-pyridin-2-ylurea 141245089 InChI=1S/C7H8N4O2/c8-6(12)11(7(9)13)5-3-1-2-4-10-5/h1-4H,(H2,8,12)(H2,9,13) BCHWNDKEBOLXKY-UHFFFAOYSA-N BCHWNDKEBOLXKY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.528686664719568 C1=CC=NC(=C1)N(C(=O)N)C(=O)N 0.16505736436035612 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.39253607017838 918.0 6-hydroxy-5-methyl-6,8-dihydropteridin-7-one 53435949 InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12) HGMICOAUKQSYPC-UHFFFAOYSA-N HGMICOAUKQSYPC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6049904428192115 CN1C(C(=O)NC2=NC=NC=C21)O 0.1648254736597332 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 4-methyl-3,4-dihydropyrazolo[5,1-c][1,2,4]triazine-8-carboxylic acid 91243283 InChI=1S/C7H8N4O2/c1-4-2-8-10-6-5(7(12)13)3-9-11(4)6/h3-4H,2H2,1H3,(H,12,13) YOYZWGXRASWYOI-UHFFFAOYSA-N YOYZWGXRASWYOI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5786101285613774 CC1CN=NC2=C(C=NN12)C(=O)O 0.16475991572490953 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 2-fluoro-2-(3-methylbutylsulfanyl)acetic acid 107746379 InChI=1S/C7H13FO2S/c1-5(2)3-4-11-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) RZPYYAASCYCXMX-UHFFFAOYSA-N RZPYYAASCYCXMX UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5984397283031208 CC(C)CCSC(C(=O)O)F 0.16468937126019884 0.0 2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 2-fluoro-2-(2-methylbutylsulfanyl)acetic acid 107746298 InChI=1S/C7H13FO2S/c1-3-5(2)4-11-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) WFBOBIWMQOMRSO-UHFFFAOYSA-N WFBOBIWMQOMRSO UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.595635012544393 CCC(C)CSC(C(=O)O)F 0.1640980059684127 0.0 2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 856.0 2-fluoro-2-(3-methylbutylsulfanyl)acetic acid 107746379 InChI=1S/C7H13FO2S/c1-5(2)3-4-11-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) RZPYYAASCYCXMX-UHFFFAOYSA-N RZPYYAASCYCXMX UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5984397283031208 CC(C)CCSC(C(=O)O)F 0.16468937126019884 0.0 2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 856.0 2-fluoro-2-(2-methylbutylsulfanyl)acetic acid 107746298 InChI=1S/C7H13FO2S/c1-3-5(2)4-11-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10) WFBOBIWMQOMRSO-UHFFFAOYSA-N WFBOBIWMQOMRSO UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.595635012544393 CCC(C)CSC(C(=O)O)F 0.1640980059684127 0.0 2.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-bis(dihydroxymethyl)butanoic acid 17848409 InChI=1S/C6H12O6/c1-2-6(3(7)8,4(9)10)5(11)12/h3-4,7-10H,2H2,1H3,(H,11,12) LPJGHRLEOIYSMA-UHFFFAOYSA-N LPJGHRLEOIYSMA UHFFFAOYSA 2 C6H12O6 180.063388 0 5 0.7766390043727072 CCC(C(O)O)(C(O)O)C(=O)O 0.16375183474624389 0.0 -1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 6-(but-3-ynylamino)-2H-1,2,4-triazine-3,5-dione 64087082 InChI=1S/C7H8N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h1H,3-4H2,(H,8,10)(H2,9,11,12,13) JCFDQWXNBVOSDY-UHFFFAOYSA-N JCFDQWXNBVOSDY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.64859899184458 C#CCCNC1=NNC(=O)NC1=O 0.16362246991962193 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 6-(but-3-ynylamino)-2H-1,2,4-triazine-3,5-dione 64087082 InChI=1S/C7H8N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h1H,3-4H2,(H,8,10)(H2,9,11,12,13) JCFDQWXNBVOSDY-UHFFFAOYSA-N JCFDQWXNBVOSDY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.64859899184458 C#CCCNC1=NNC(=O)NC1=O 0.16362246991962193 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 17.732365829859 1704.0 [5-(1-methyltriazol-4-yl)-1,3-oxazol-4-yl]methanol 130521288 InChI=1S/C7H8N4O2/c1-11-2-5(9-10-11)7-6(3-12)8-4-13-7/h2,4,12H,3H2,1H3 OPOUKWZVDQYNFT-UHFFFAOYSA-N OPOUKWZVDQYNFT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5957971243442051 CN1C=C(N=N1)C2=C(N=CO2)CO 0.16361521007519889 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 17.732365829859 1704.0 [5-(2-methyltriazol-4-yl)-1,3-oxazol-4-yl]methanol 130521289 InChI=1S/C7H8N4O2/c1-11-9-2-5(10-11)7-6(3-12)8-4-13-7/h2,4,12H,3H2,1H3 SCGLESNAGHFUIJ-UHFFFAOYSA-N SCGLESNAGHFUIJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5957971243442051 CN1N=CC(=N1)C2=C(N=CO2)CO 0.16361521007519889 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.05604673353702 610.0 6-(1H-pyrrol-2-yl)-1,3,5-triazinane-2,4-dione 129930294 InChI=1S/C7H8N4O2/c12-6-9-5(10-7(13)11-6)4-2-1-3-8-4/h1-3,5,8H,(H3,9,10,11,12,13) XYFBJTQSZBSMDC-UHFFFAOYSA-N XYFBJTQSZBSMDC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5916224243673815 C1=CNC(=C1)C2NC(=O)NC(=O)N2 0.16342850556918267 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877574 961.0 ethyl N-(5-cyano-1H-imidazol-4-yl)carbamate 71364947 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6-5(3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10)(H,11,12) HCGFVYNZIXVWST-UHFFFAOYSA-N HCGFVYNZIXVWST UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6010469891749839 CCOC(=O)NC1=C(NC=N1)C#N 0.16320080484856012 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 6-(but-2-ynylamino)-2H-1,2,4-triazine-3,5-dione 115903964 InChI=1S/C7H8N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h4H2,1H3,(H,8,10)(H2,9,11,12,13) UTAVUVMDAMAMCH-UHFFFAOYSA-N UTAVUVMDAMAMCH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6437542007895015 CC#CCNC1=NNC(=O)NC1=O 0.16260096131682894 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.82606289700061 1685.0 4-amino-5-methoxypyrrolo[2,1-f][1,2,4]triazin-7-ol 145068465 InChI=1S/C7H8N4O2/c1-13-4-2-5(12)11-6(4)7(8)9-3-10-11/h2-3,12H,1H3,(H2,8,9,10) ADFZADKAWJBISI-UHFFFAOYSA-N ADFZADKAWJBISI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5900122780731525 COC1=C2C(=NC=NN2C(=C1)O)N 0.16259624885709636 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.392536070178377 918.0 7-hydroxy-2-methyl-7,8-dihydro-5H-pteridin-6-one 129929800 InChI=1S/C7H8N4O2/c1-3-8-2-4-5(9-3)11-7(13)6(12)10-4/h2,7,13H,1H3,(H,10,12)(H,8,9,11) UCYNVWSOUDEJEB-UHFFFAOYSA-N UCYNVWSOUDEJEB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5935789609244666 CC1=NC=C2C(=N1)NC(C(=O)N2)O 0.16241939942586528 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.392536070178377 918.0 7-hydroxy-4-methyl-7,8-dihydro-5H-pteridin-6-one 129929815 InChI=1S/C7H8N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2,7,13H,1H3,(H,10,12)(H,8,9,11) SNZDMVSQEWRHRA-UHFFFAOYSA-N SNZDMVSQEWRHRA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5935789609244666 CC1=C2C(=NC=N1)NC(C(=O)N2)O 0.16241939942586528 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 (2E)-2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 6399491 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5151974934392539 C1=CC=NC(=C1)NC(=O)/C(=N\O)/N 0.16221321600581667 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 (2Z)-2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 9603203 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5151974934392539 C1=CC=NC(=C1)NC(=O)/C(=N/O)/N 0.16221321600581667 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 85039476 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5151974934392539 C1=CC=NC(=C1)NC(=O)C(=NO)N 0.16221321600581667 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69577057551735 1937.0 2-hydrazinyl-7-methyl-3H-furo[3,2-d]pyrimidin-4-one 144157664 InChI=1S/C7H8N4O2/c1-3-2-13-5-4(3)9-7(11-8)10-6(5)12/h2H,8H2,1H3,(H2,9,10,11,12) QWDJPOPYKBZJEJ-UHFFFAOYSA-N QWDJPOPYKBZJEJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5976020784351664 CC1=COC2=C1N=C(NC2=O)NN 0.16177477354319078 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.345446808568113 732.0 2-methylbutan-2-yl 2-fluorosulfanylacetate 89877622 InChI=1S/C7H13FO2S/c1-4-7(2,3)10-6(9)5-11-8/h4-5H2,1-3H3 CBZPYCCCHNKKOR-UHFFFAOYSA-N CBZPYCCCHNKKOR UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.570019947046286 CCC(C)(C)OC(=O)CSF 0.16163635674596522 0.0 2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 N-(hydrazinecarbonyl)pyridine-4-carboxamide 69840463 InChI=1S/C7H8N4O2/c8-11-7(13)10-6(12)5-1-3-9-4-2-5/h1-4H,8H2,(H2,10,11,12,13) HOMQVIPPISWHRV-UHFFFAOYSA-N HOMQVIPPISWHRV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5258076190918451 C1=CN=CC=C1C(=O)NC(=O)NN 0.16122949495609035 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.056046733537027 610.0 6-(1H-pyrrol-2-yl)-1,3,5-triazinane-2,4-dione 129930294 InChI=1S/C7H8N4O2/c12-6-9-5(10-7(13)11-6)4-2-1-3-8-4/h1-3,5,8H,(H3,9,10,11,12,13) XYFBJTQSZBSMDC-UHFFFAOYSA-N XYFBJTQSZBSMDC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5916224243673815 C1=CNC(=C1)C2NC(=O)NC(=O)N2 0.16342850556918267 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877578 961.0 ethyl N-(5-cyano-1H-imidazol-4-yl)carbamate 71364947 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-6-5(3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10)(H,11,12) HCGFVYNZIXVWST-UHFFFAOYSA-N HCGFVYNZIXVWST UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6010469891749839 CCOC(=O)NC1=C(NC=N1)C#N 0.16320080484856012 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 6-(but-2-ynylamino)-2H-1,2,4-triazine-3,5-dione 115903964 InChI=1S/C7H8N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h4H2,1H3,(H,8,10)(H2,9,11,12,13) UTAVUVMDAMAMCH-UHFFFAOYSA-N UTAVUVMDAMAMCH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6437542007895015 CC#CCNC1=NNC(=O)NC1=O 0.16260096131682894 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.82606289700061 1685.0 4-amino-5-methoxypyrrolo[2,1-f][1,2,4]triazin-7-ol 145068465 InChI=1S/C7H8N4O2/c1-13-4-2-5(12)11-6(4)7(8)9-3-10-11/h2-3,12H,1H3,(H2,8,9,10) ADFZADKAWJBISI-UHFFFAOYSA-N ADFZADKAWJBISI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5900122780731525 COC1=C2C(=NC=NN2C(=C1)O)N 0.16259624885709634 0.0 0.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.39253607017838 918.0 7-hydroxy-2-methyl-7,8-dihydro-5H-pteridin-6-one 129929800 InChI=1S/C7H8N4O2/c1-3-8-2-4-5(9-3)11-7(13)6(12)10-4/h2,7,13H,1H3,(H,10,12)(H,8,9,11) UCYNVWSOUDEJEB-UHFFFAOYSA-N UCYNVWSOUDEJEB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5935789609244666 CC1=NC=C2C(=N1)NC(C(=O)N2)O 0.16241939942586528 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.39253607017838 918.0 7-hydroxy-4-methyl-7,8-dihydro-5H-pteridin-6-one 129929815 InChI=1S/C7H8N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2,7,13H,1H3,(H,10,12)(H,8,9,11) SNZDMVSQEWRHRA-UHFFFAOYSA-N SNZDMVSQEWRHRA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5935789609244666 CC1=C2C(=NC=N1)NC(C(=O)N2)O 0.16241939942586528 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 (2E)-2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 6399491 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5151974934392539 C1=CC=NC(=C1)NC(=O)/C(=N\O)/N 0.16221321600581667 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 (2Z)-2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 9603203 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5151974934392539 C1=CC=NC(=C1)NC(=O)/C(=N/O)/N 0.16221321600581667 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 2-amino-2-hydroxyimino-N-pyridin-2-ylacetamide 85039476 InChI=1S/C7H8N4O2/c8-6(11-13)7(12)10-5-3-1-2-4-9-5/h1-4,13H,(H2,8,11)(H,9,10,12) USQUWRXPIHTIHY-UHFFFAOYSA-N USQUWRXPIHTIHY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5151974934392539 C1=CC=NC(=C1)NC(=O)C(=NO)N 0.16221321600581667 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.69577057551735 1937.0 2-hydrazinyl-7-methyl-3H-furo[3,2-d]pyrimidin-4-one 144157664 InChI=1S/C7H8N4O2/c1-3-2-13-5-4(3)9-7(11-8)10-6(5)12/h2H,8H2,1H3,(H2,9,10,11,12) QWDJPOPYKBZJEJ-UHFFFAOYSA-N QWDJPOPYKBZJEJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5976020784351664 CC1=COC2=C1N=C(NC2=O)NN 0.16177477354319075 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 19.345446808568116 732.0 2-methylbutan-2-yl 2-fluorosulfanylacetate 89877622 InChI=1S/C7H13FO2S/c1-4-7(2,3)10-6(9)5-11-8/h4-5H2,1-3H3 CBZPYCCCHNKKOR-UHFFFAOYSA-N CBZPYCCCHNKKOR UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.570019947046286 CCC(C)(C)OC(=O)CSF 0.16163635674596522 0.0 2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 N-(hydrazinecarbonyl)pyridine-4-carboxamide 69840463 InChI=1S/C7H8N4O2/c8-11-7(13)10-6(12)5-1-3-9-4-2-5/h1-4H,8H2,(H2,10,11,12,13) HOMQVIPPISWHRV-UHFFFAOYSA-N HOMQVIPPISWHRV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5258076190918451 C1=CN=CC=C1C(=O)NC(=O)NN 0.16122949495609035 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 4-methyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-8-carboxylic acid 136071615 InChI=1S/C7H8N4O2/c1-4-2-8-10-6-5(7(12)13)3-9-11(4)6/h2-4,10H,1H3,(H,12,13) MWMWSHNMVKXYCW-UHFFFAOYSA-N MWMWSHNMVKXYCW UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.561795603220998 CC1C=NNC2=C(C=NN12)C(=O)O 0.16121462716822899 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 29.668542239091316 570.0 (cyanoamino) 3-cyanoimino-2-methylbutanoate 57150891 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h5,11H,1-2H3 JSJPQBZGHKXSDX-UHFFFAOYSA-N JSJPQBZGHKXSDX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46250734035558994 CC(C(=NC#N)C)C(=O)ONC#N 0.161085897052758 0.0 1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (2Z)-2-hydroxyimino-2-pyridin-3-ylacetohydrazide 15169612 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12)/b11-6- YWATVBFAQIGQBU-WDZFZDKYSA-N YWATVBFAQIGQBU WDZFZDKYSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC(=CN=C1)/C(=N/O)/C(=O)NN 0.1610334471306285 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (2E)-2-hydroxyimino-2-pyridin-3-ylacetohydrazide 133626863 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12)/b11-6+ YWATVBFAQIGQBU-IZZDOVSWSA-N YWATVBFAQIGQBU IZZDOVSWSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC(=CN=C1)/C(=N\O)/C(=O)NN 0.1610334471306285 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (2Z)-2-hydroxyimino-2-pyridin-2-ylacetohydrazide 135778162 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12)/b11-6- QEKVYIHIWAZUTJ-WDZFZDKYSA-N QEKVYIHIWAZUTJ WDZFZDKYSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC=NC(=C1)/C(=N/O)/C(=O)NN 0.1610334471306285 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (2E)-2-hydroxyimino-2-pyridin-2-ylacetohydrazide 137267838 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12)/b11-6+ QEKVYIHIWAZUTJ-IZZDOVSWSA-N QEKVYIHIWAZUTJ IZZDOVSWSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC=NC(=C1)/C(=N\O)/C(=O)NN 0.1610334471306285 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.163799040363099 1421.0 2-amino-5-(3-methylimidazol-4-yl)-1,3-oxazol-4-one 104369218 InChI=1S/C7H8N4O2/c1-11-3-9-2-4(11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) ZLFANMCJKHBQHA-UHFFFAOYSA-N ZLFANMCJKHBQHA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6185353397755057 CN1C=NC=C1C2C(=O)N=C(O2)N 0.1607634911533709 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.48712834008838 653.0 1-amino-6-ethyl-2,4-dioxopyrimidine-5-carbonitrile 129939977 InChI=1S/C7H8N4O2/c1-2-5-4(3-8)6(12)10-7(13)11(5)9/h2,9H2,1H3,(H,10,12,13) HDRCSZYZQRKGFE-UHFFFAOYSA-N HDRCSZYZQRKGFE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5839947510318366 CCC1=C(C(=O)NC(=O)N1N)C#N 0.16060127267325905 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 N-(cyanomethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide 131133592 InChI=1S/C7H8N4O2/c1-5-10-11-7(13-5)4-6(12)9-3-2-8/h3-4H2,1H3,(H,9,12) NSIGMOQRZWSWFQ-UHFFFAOYSA-N NSIGMOQRZWSWFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5925853934868507 CC1=NN=C(O1)CC(=O)NCC#N 0.16044259207040865 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.674131112802158 1366.0 3-amino-3aH-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid 118619703 InChI=1S/C7H8N4O2/c8-7(6(12)13)4-10-11-3-1-2-9-5(7)11/h1-5H,8H2,(H,12,13) FNMOOSYITHIWSB-UHFFFAOYSA-N FNMOOSYITHIWSB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.560667717490531 C1=CN2C(C(C=N2)(C(=O)O)N)N=C1 0.16036870705837747 0.0 -4.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 1-amino-1-(pyridine-4-carbonyl)urea 131146768 InChI=1S/C7H8N4O2/c8-7(13)11(9)6(12)5-1-3-10-4-2-5/h1-4H,9H2,(H2,8,13) VPSPUQJRYOBTFM-UHFFFAOYSA-N VPSPUQJRYOBTFM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5215827066293294 C1=CN=CC=C1C(=O)N(C(=O)N)N 0.16033868575968896 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 1-amino-1-(pyridine-3-carbonyl)urea 130938514 InChI=1S/C7H8N4O2/c8-7(13)11(9)6(12)5-2-1-3-10-4-5/h1-4H,9H2,(H2,8,13) AXICXQNHUHLWNO-UHFFFAOYSA-N AXICXQNHUHLWNO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5195589139763725 C1=CC(=CN=C1)C(=O)N(C(=O)N)N 0.15991197559164205 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 [3-(imidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol 130950560 InChI=1S/C7H8N4O2/c12-4-7-9-6(10-13-7)3-11-2-1-8-5-11/h1-2,5,12H,3-4H2 ZPINHEYMADPPMX-UHFFFAOYSA-N ZPINHEYMADPPMX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6033500365768244 C1=CN(C=N1)CC2=NOC(=N2)CO 0.1598168629752756 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 2-nitro-N'-pyridin-3-ylethanimidamide 91018061 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-4H,5H2,(H2,8,10) RTPJTPCMGKCHCL-UHFFFAOYSA-N RTPJTPCMGKCHCL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.503744284263886 C1=CC(=CN=C1)N=C(C[N+](=O)[O-])N 0.1597983437091132 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 2-ethyl-1H-imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid 84110112 InChI=1S/C7H8N4O2/c1-2-5-9-7-8-3-4(6(12)13)11(7)10-5/h3H,2H2,1H3,(H,12,13)(H,8,9,10) ROJYFALSCYMLJI-UHFFFAOYSA-N ROJYFALSCYMLJI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5521906652327859 CCC1=NC2=NC=C(N2N1)C(=O)O 0.1591742969642628 0.0 1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 methyl N-[1-(cyanomethyl)pyrazol-4-yl]carbamate 127012701 InChI=1S/C7H8N4O2/c1-13-7(12)10-6-4-9-11(5-6)3-2-8/h4-5H,3H2,1H3,(H,10,12) SLGFQTRAJQQSHN-UHFFFAOYSA-N SLGFQTRAJQQSHN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5392054846560824 COC(=O)NC1=CN(N=C1)CC#N 0.15874369685936593 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 1-(3-cyanopropyl)triazole-4-carboxylic acid 71757531 InChI=1S/C7H8N4O2/c8-3-1-2-4-11-5-6(7(12)13)9-10-11/h5H,1-2,4H2,(H,12,13) ZLPOSUFVPIZAPV-UHFFFAOYSA-N ZLPOSUFVPIZAPV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5496107719855171 C1=C(N=NN1CCCC#N)C(=O)O 0.15863033477550956 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 [3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methanol 81681197 InChI=1S/C7H8N4O2/c1-11-3-2-8-7(11)6-9-5(4-12)13-10-6/h2-3,12H,4H2,1H3 XUWWCWZXNSXFGD-UHFFFAOYSA-N XUWWCWZXNSXFGD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5959225691470894 CN1C=CN=C1C2=NOC(=N2)CO 0.15825080537027614 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 16.923334473614037 973.0 N-(4-cyano-1H-pyrazol-5-yl)-2-methoxyacetamide 78913731 InChI=1S/C7H8N4O2/c1-13-4-6(12)10-7-5(2-8)3-9-11-7/h3H,4H2,1H3,(H2,9,10,11,12) HFZNNOXZAXCFAS-UHFFFAOYSA-N HFZNNOXZAXCFAS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5780779695002838 COCC(=O)NC1=C(C=NN1)C#N 0.15814575560154534 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H4O2]-H- 29.668542239091316 570.0 (cyanoamino) 3-cyanoimino-2-methylbutanoate 57150891 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h5,11H,1-2H3 JSJPQBZGHKXSDX-UHFFFAOYSA-N JSJPQBZGHKXSDX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46250734035558994 CC(C(=NC#N)C)C(=O)ONC#N 0.16108589705275797 0.0 1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (2Z)-2-hydroxyimino-2-pyridin-3-ylacetohydrazide 15169612 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12)/b11-6- YWATVBFAQIGQBU-WDZFZDKYSA-N YWATVBFAQIGQBU WDZFZDKYSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC(=CN=C1)/C(=N/O)/C(=O)NN 0.1610334471306285 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (2E)-2-hydroxyimino-2-pyridin-3-ylacetohydrazide 133626863 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12)/b11-6+ YWATVBFAQIGQBU-IZZDOVSWSA-N YWATVBFAQIGQBU IZZDOVSWSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC(=CN=C1)/C(=N\O)/C(=O)NN 0.1610334471306285 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (2Z)-2-hydroxyimino-2-pyridin-2-ylacetohydrazide 135778162 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12)/b11-6- QEKVYIHIWAZUTJ-WDZFZDKYSA-N QEKVYIHIWAZUTJ WDZFZDKYSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC=NC(=C1)/C(=N/O)/C(=O)NN 0.1610334471306285 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (2E)-2-hydroxyimino-2-pyridin-2-ylacetohydrazide 137267838 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12)/b11-6+ QEKVYIHIWAZUTJ-IZZDOVSWSA-N QEKVYIHIWAZUTJ IZZDOVSWSA 2 C7H8N4O2 180.064726 1 5 0.5248778072933266 C1=CC=NC(=C1)/C(=N\O)/C(=O)NN 0.1610334471306285 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.1637990403631 1421.0 2-amino-5-(3-methylimidazol-4-yl)-1,3-oxazol-4-one 104369218 InChI=1S/C7H8N4O2/c1-11-3-9-2-4(11)5-6(12)10-7(8)13-5/h2-3,5H,1H3,(H2,8,10,12) ZLFANMCJKHBQHA-UHFFFAOYSA-N ZLFANMCJKHBQHA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6185353397755057 CN1C=NC=C1C2C(=O)N=C(O2)N 0.1607634911533709 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.487128340088386 653.0 1-amino-6-ethyl-2,4-dioxopyrimidine-5-carbonitrile 129939977 InChI=1S/C7H8N4O2/c1-2-5-4(3-8)6(12)10-7(13)11(5)9/h2,9H2,1H3,(H,10,12,13) HDRCSZYZQRKGFE-UHFFFAOYSA-N HDRCSZYZQRKGFE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5839947510318366 CCC1=C(C(=O)NC(=O)N1N)C#N 0.16060127267325905 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 N-(cyanomethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide 131133592 InChI=1S/C7H8N4O2/c1-5-10-11-7(13-5)4-6(12)9-3-2-8/h3-4H2,1H3,(H,9,12) NSIGMOQRZWSWFQ-UHFFFAOYSA-N NSIGMOQRZWSWFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5925853934868507 CC1=NN=C(O1)CC(=O)NCC#N 0.16044259207040862 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.674131112802158 1366.0 3-amino-3aH-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid 118619703 InChI=1S/C7H8N4O2/c8-7(6(12)13)4-10-11-3-1-2-9-5(7)11/h1-5H,8H2,(H,12,13) FNMOOSYITHIWSB-UHFFFAOYSA-N FNMOOSYITHIWSB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.560667717490531 C1=CN2C(C(C=N2)(C(=O)O)N)N=C1 0.16036870705837744 0.0 -4.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 1-amino-1-(pyridine-4-carbonyl)urea 131146768 InChI=1S/C7H8N4O2/c8-7(13)11(9)6(12)5-1-3-10-4-2-5/h1-4H,9H2,(H2,8,13) VPSPUQJRYOBTFM-UHFFFAOYSA-N VPSPUQJRYOBTFM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5215827066293294 C1=CN=CC=C1C(=O)N(C(=O)N)N 0.16033868575968896 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 1-amino-1-(pyridine-3-carbonyl)urea 130938514 InChI=1S/C7H8N4O2/c8-7(13)11(9)6(12)5-2-1-3-10-4-5/h1-4H,9H2,(H2,8,13) AXICXQNHUHLWNO-UHFFFAOYSA-N AXICXQNHUHLWNO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5195589139763725 C1=CC(=CN=C1)C(=O)N(C(=O)N)N 0.15991197559164205 0.0 -1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 1220.0 [3-(imidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol 130950560 InChI=1S/C7H8N4O2/c12-4-7-9-6(10-13-7)3-11-2-1-8-5-11/h1-2,5,12H,3-4H2 ZPINHEYMADPPMX-UHFFFAOYSA-N ZPINHEYMADPPMX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.6033500365768244 C1=CN(C=N1)CC2=NOC(=N2)CO 0.15981686297527556 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 2-nitro-N'-pyridin-3-ylethanimidamide 91018061 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-4H,5H2,(H2,8,10) RTPJTPCMGKCHCL-UHFFFAOYSA-N RTPJTPCMGKCHCL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.503744284263886 C1=CC(=CN=C1)N=C(C[N+](=O)[O-])N 0.1597983437091132 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 2-ethyl-1H-imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid 84110112 InChI=1S/C7H8N4O2/c1-2-5-9-7-8-3-4(6(12)13)11(7)10-5/h3H,2H2,1H3,(H,12,13)(H,8,9,10) ROJYFALSCYMLJI-UHFFFAOYSA-N ROJYFALSCYMLJI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5521906652327859 CCC1=NC2=NC=C(N2N1)C(=O)O 0.15917429696426277 0.0 1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 methyl N-[1-(cyanomethyl)pyrazol-4-yl]carbamate 127012701 InChI=1S/C7H8N4O2/c1-13-7(12)10-6-4-9-11(5-6)3-2-8/h4-5H,3H2,1H3,(H,10,12) SLGFQTRAJQQSHN-UHFFFAOYSA-N SLGFQTRAJQQSHN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5392054846560824 COC(=O)NC1=CN(N=C1)CC#N 0.15874369685936593 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 1-(3-cyanopropyl)triazole-4-carboxylic acid 71757531 InChI=1S/C7H8N4O2/c8-3-1-2-4-11-5-6(7(12)13)9-10-11/h5H,1-2,4H2,(H,12,13) ZLPOSUFVPIZAPV-UHFFFAOYSA-N ZLPOSUFVPIZAPV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5496107719855171 C1=C(N=NN1CCCC#N)C(=O)O 0.15863033477550953 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 1220.0 [3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]methanol 81681197 InChI=1S/C7H8N4O2/c1-11-3-2-8-7(11)6-9-5(4-12)13-10-6/h2-3,12H,4H2,1H3 XUWWCWZXNSXFGD-UHFFFAOYSA-N XUWWCWZXNSXFGD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5959225691470894 CN1C=CN=C1C2=NOC(=N2)CO 0.1582508053702761 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 16.92333447361404 973.0 N-(4-cyano-1H-pyrazol-5-yl)-2-methoxyacetamide 78913731 InChI=1S/C7H8N4O2/c1-13-4-6(12)10-7-5(2-8)3-9-11-7/h3H,4H2,1H3,(H2,9,10,11,12) HFZNNOXZAXCFAS-UHFFFAOYSA-N HFZNNOXZAXCFAS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5780779695002838 COCC(=O)NC1=C(C=NN1)C#N 0.15814575560154534 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 16.190066731474385 2068.0 N-(2-azidoethyl)furan-3-carboxamide 61343415 InChI=1S/C7H8N4O2/c8-11-10-3-2-9-7(12)6-1-4-13-5-6/h1,4-5H,2-3H2,(H,9,12) CVSGVZFJNHLGEY-UHFFFAOYSA-N CVSGVZFJNHLGEY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5830193927021028 C1=COC=C1C(=O)NCCN=[N+]=[N-] 0.15761654193340346 0.0 1.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.71572435456933 1224.0 1-(2,4-dihydroxyphenyl)iminoguanidine 136157449 InChI=1S/C7H8N4O2/c8-7(9)11-10-5-2-1-4(12)3-6(5)13/h1-3,12-13H,(H3,8,9) WOOCZSFIJUOXLT-UHFFFAOYSA-N WOOCZSFIJUOXLT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.53625825339488 C1=CC(=C(C=C1O)O)N=NC(=N)N 0.1574537640701877 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 20.71572435456933 1224.0 1-(2,4-dihydroxyphenyl)iminoguanidine 136157449 InChI=1S/C7H8N4O2/c8-7(9)11-10-5-2-1-4(12)3-6(5)13/h1-3,12-13H,(H3,8,9) WOOCZSFIJUOXLT-UHFFFAOYSA-N WOOCZSFIJUOXLT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.53625825339488 C1=CC(=C(C=C1O)O)N=NC(=N)N 0.15745376407018769 0.0 0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 3-amino-1-methyl-4H-pyrrolo[3,2-c]pyrazole-5-carboxylic acid 137184702 InChI=1S/C7H8N4O2/c1-11-4-2-3(7(12)13)9-5(4)6(8)10-11/h2,9H,1H3,(H2,8,10)(H,12,13) MZGATLJZQWYRQJ-UHFFFAOYSA-N MZGATLJZQWYRQJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5436952666755284 CN1C2=C(C(=N1)N)NC(=C2)C(=O)O 0.15739822945686355 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 [3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methanol 82902968 InChI=1S/C7H8N4O2/c1-11-4-8-2-5(11)7-9-6(3-12)13-10-7/h2,4,12H,3H2,1H3 PVIZWNKSJWSJSA-UHFFFAOYSA-N PVIZWNKSJWSJSA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5916861419758338 CN1C=NC=C1C2=NOC(=N2)CO 0.15735756833459277 0.0 -0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 1220.0 [3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methanol 82902968 InChI=1S/C7H8N4O2/c1-11-4-8-2-5(11)7-9-6(3-12)13-10-7/h2,4,12H,3H2,1H3 PVIZWNKSJWSJSA-UHFFFAOYSA-N PVIZWNKSJWSJSA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5916861419758338 CN1C=NC=C1C2=NOC(=N2)CO 0.15735756833459277 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-5,6-bis(sulfanyl)hexan-1-ol 91260778 InChI=1S/C7H16OS2/c1-6(3-2-4-8)7(10)5-9/h6-10H,2-5H2,1H3 RYZZQIFDBOLQDV-UHFFFAOYSA-N RYZZQIFDBOLQDV UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7452233178462154 CC(CCCO)C(CS)S 0.15712793834191505 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.35153755000751 1584.0 6,7-dimethoxytetrazolo[1,5-a]pyridine 22131932 InChI=1S/C7H8N4O2/c1-12-5-3-7-8-9-10-11(7)4-6(5)13-2/h3-4H,1-2H3 OYWUXMXSHSRXDA-UHFFFAOYSA-N OYWUXMXSHSRXDA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5583096361713324 COC1=CC2=NN=NN2C=C1OC 0.15703772895204376 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (pyridine-4-carbonylamino)urea 571597 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-1-3-9-4-2-5/h1-4H,(H,10,12)(H3,8,11,13) RXNSCGZBLRNHOK-UHFFFAOYSA-N RXNSCGZBLRNHOK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5052575710228908 C1=CN=CC=C1C(=O)NNC(=O)N 0.15689658345348975 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 [3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol 130861760 InChI=1S/C7H8N4O2/c12-5-7-9-6(10-13-7)4-11-3-1-2-8-11/h1-3,12H,4-5H2 KCLZWZTVSMVKMM-UHFFFAOYSA-N KCLZWZTVSMVKMM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5891447794552667 C1=CN(N=C1)CC2=NOC(=N2)CO 0.15682173022556767 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 6-[methyl(prop-2-ynyl)amino]-2H-1,2,4-triazine-3,5-dione 133669543 InChI=1S/C7H8N4O2/c1-3-4-11(2)5-6(12)8-7(13)10-9-5/h1H,4H2,2H3,(H2,8,10,12,13) AKAGKNFXAGFIAX-UHFFFAOYSA-N AKAGKNFXAGFIAX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.616126643856771 CN(CC#C)C1=NNC(=O)NC1=O 0.15677577984664895 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 2-hydrazinyl-2-oxo-N-pyridin-2-ylacetamide 1713168 InChI=1S/C7H8N4O2/c8-11-7(13)6(12)10-5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)(H,9,10,12) JMCVJNPXUVYEFA-UHFFFAOYSA-N JMCVJNPXUVYEFA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.48930212799715334 C1=CC=NC(=C1)NC(=O)C(=O)NN 0.15675326153701755 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (pyridine-3-carbonylamino)urea 3575798 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-2-1-3-9-4-5/h1-4H,(H,10,12)(H3,8,11,13) SAZRDMBNSXYCLJ-UHFFFAOYSA-N SAZRDMBNSXYCLJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5044167578331189 C1=CC(=CN=C1)C(=O)NNC(=O)N 0.156719300698273 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (pyridine-4-carbonylamino)urea 571597 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-1-3-9-4-2-5/h1-4H,(H,10,12)(H3,8,11,13) RXNSCGZBLRNHOK-UHFFFAOYSA-N RXNSCGZBLRNHOK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5052575710228908 C1=CN=CC=C1C(=O)NNC(=O)N 0.15689658345348975 0.0 -1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 1220.0 [3-(pyrazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol 130861760 InChI=1S/C7H8N4O2/c12-5-7-9-6(10-13-7)4-11-3-1-2-8-11/h1-3,12H,4-5H2 KCLZWZTVSMVKMM-UHFFFAOYSA-N KCLZWZTVSMVKMM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5891447794552667 C1=CN(N=C1)CC2=NOC(=N2)CO 0.15682173022556767 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 6-[methyl(prop-2-ynyl)amino]-2H-1,2,4-triazine-3,5-dione 133669543 InChI=1S/C7H8N4O2/c1-3-4-11(2)5-6(12)8-7(13)10-9-5/h1H,4H2,2H3,(H2,8,10,12,13) AKAGKNFXAGFIAX-UHFFFAOYSA-N AKAGKNFXAGFIAX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.616126643856771 CN(CC#C)C1=NNC(=O)NC1=O 0.15677577984664895 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 2-hydrazinyl-2-oxo-N-pyridin-2-ylacetamide 1713168 InChI=1S/C7H8N4O2/c8-11-7(13)6(12)10-5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)(H,9,10,12) JMCVJNPXUVYEFA-UHFFFAOYSA-N JMCVJNPXUVYEFA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.48930212799715334 C1=CC=NC(=C1)NC(=O)C(=O)NN 0.15675326153701757 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (pyridine-3-carbonylamino)urea 3575798 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-2-1-3-9-4-5/h1-4H,(H,10,12)(H3,8,11,13) SAZRDMBNSXYCLJ-UHFFFAOYSA-N SAZRDMBNSXYCLJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5044167578331189 C1=CC(=CN=C1)C(=O)NNC(=O)N 0.156719300698273 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 18.137689306573655 1624.0 2-amino-1-(5-methyl-4H-imidazo[4,5-c][1,2]oxazol-3-yl)ethanone 136922811 InChI=1S/C7H8N4O2/c1-3-9-5-6(4(12)2-8)13-11-7(5)10-3/h2,8H2,1H3,(H,9,10,11) XEVPFCWMHHLUDS-UHFFFAOYSA-N XEVPFCWMHHLUDS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.558966033012564 CC1=NC2=NOC(=C2N1)C(=O)CN 0.15671793763024927 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 2-hydroxyimino-2-pyridin-3-ylacetohydrazide 72746827 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12) YWATVBFAQIGQBU-UHFFFAOYSA-N YWATVBFAQIGQBU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5035399385092552 C1=CC(=CN=C1)C(=NO)C(=O)NN 0.15653442616555543 0.0 0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 2-hydroxyimino-2-pyridin-2-ylacetohydrazide 137216493 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12) QEKVYIHIWAZUTJ-UHFFFAOYSA-N QEKVYIHIWAZUTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5035399385092552 C1=CC=NC(=C1)C(=NO)C(=O)NN 0.15653442616555543 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 2-ethyl-1H-imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid 84110110 InChI=1S/C7H8N4O2/c1-2-5-9-7-8-4(6(12)13)3-11(7)10-5/h3H,2H2,1H3,(H,12,13)(H,8,9,10) QSMJKHDXAIUACG-UHFFFAOYSA-N QSMJKHDXAIUACG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5395426222042132 CCC1=NC2=NC(=CN2N1)C(=O)O 0.1565074977947425 0.0 1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (pyridine-2-carbonylamino)urea 5018444 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-3-1-2-4-9-5/h1-4H,(H,10,12)(H3,8,11,13) DJXHVDKRFZZERE-UHFFFAOYSA-N DJXHVDKRFZZERE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5033684417029148 C1=CC=NC(=C1)C(=O)NNC(=O)N 0.15649826661583768 0.0 -1.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 methyl N-[(Z)-pyrazin-2-ylmethylideneamino]carbamate 131232670 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-5-6-4-8-2-3-9-6/h2-5H,1H3,(H,11,12)/b10-5- JHDYPTCABSJJLM-YHYXMXQVSA-N JHDYPTCABSJJLM YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5270396187178857 COC(=O)N/N=C\C1=NC=CN=C1 0.15617856317764256 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 methyl N-[(E)-pyrazin-2-ylmethylideneamino]carbamate 133663662 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-5-6-4-8-2-3-9-6/h2-5H,1H3,(H,11,12)/b10-5+ JHDYPTCABSJJLM-BJMVGYQFSA-N JHDYPTCABSJJLM BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5270396187178857 COC(=O)N/N=C/C1=NC=CN=C1 0.15617856317764256 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.220367041854354 1409.0 4-amino-5-(3-methylimidazol-4-yl)-5H-1,3-oxazol-2-one 130491025 InChI=1S/C7H8N4O2/c1-11-3-9-2-4(11)5-6(8)10-7(12)13-5/h2-3,5H,1H3,(H2,8,10,12) MSIDTBQVNIMNIJ-UHFFFAOYSA-N MSIDTBQVNIMNIJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.59582080117502 CN1C=NC=C1C2C(=NC(=O)O2)N 0.1560954061859777 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 2-hydroxyimino-2-pyridin-3-ylacetohydrazide 72746827 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-2-1-3-9-4-5/h1-4,13H,8H2,(H,10,12) YWATVBFAQIGQBU-UHFFFAOYSA-N YWATVBFAQIGQBU UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5035399385092552 C1=CC(=CN=C1)C(=NO)C(=O)NN 0.15653442616555543 0.0 0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 2-hydroxyimino-2-pyridin-2-ylacetohydrazide 137216493 InChI=1S/C7H8N4O2/c8-10-7(12)6(11-13)5-3-1-2-4-9-5/h1-4,13H,8H2,(H,10,12) QEKVYIHIWAZUTJ-UHFFFAOYSA-N QEKVYIHIWAZUTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5035399385092552 C1=CC=NC(=C1)C(=NO)C(=O)NN 0.15653442616555543 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 2-ethyl-1H-imidazo[1,2-b][1,2,4]triazole-5-carboxylic acid 84110110 InChI=1S/C7H8N4O2/c1-2-5-9-7-8-4(6(12)13)3-11(7)10-5/h3H,2H2,1H3,(H,12,13)(H,8,9,10) QSMJKHDXAIUACG-UHFFFAOYSA-N QSMJKHDXAIUACG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5395426222042132 CCC1=NC2=NC(=CN2N1)C(=O)O 0.15650749779474246 0.0 1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (pyridine-2-carbonylamino)urea 5018444 InChI=1S/C7H8N4O2/c8-7(13)11-10-6(12)5-3-1-2-4-9-5/h1-4H,(H,10,12)(H3,8,11,13) DJXHVDKRFZZERE-UHFFFAOYSA-N DJXHVDKRFZZERE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5033684417029148 C1=CC=NC(=C1)C(=O)NNC(=O)N 0.15649826661583768 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 methyl N-[(Z)-pyrazin-2-ylmethylideneamino]carbamate 131232670 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-5-6-4-8-2-3-9-6/h2-5H,1H3,(H,11,12)/b10-5- JHDYPTCABSJJLM-YHYXMXQVSA-N JHDYPTCABSJJLM YHYXMXQVSA 2 C7H8N4O2 180.064726 1 5 0.5270396187178857 COC(=O)N/N=C\C1=NC=CN=C1 0.15617856317764256 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 methyl N-[(E)-pyrazin-2-ylmethylideneamino]carbamate 133663662 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-5-6-4-8-2-3-9-6/h2-5H,1H3,(H,11,12)/b10-5+ JHDYPTCABSJJLM-BJMVGYQFSA-N JHDYPTCABSJJLM BJMVGYQFSA 2 C7H8N4O2 180.064726 1 5 0.5270396187178857 COC(=O)N/N=C/C1=NC=CN=C1 0.15617856317764256 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.220367041854356 1409.0 4-amino-5-(3-methylimidazol-4-yl)-5H-1,3-oxazol-2-one 130491025 InChI=1S/C7H8N4O2/c1-11-3-9-2-4(11)5-6(8)10-7(12)13-5/h2-3,5H,1H3,(H2,8,10,12) MSIDTBQVNIMNIJ-UHFFFAOYSA-N MSIDTBQVNIMNIJ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.59582080117502 CN1C=NC=C1C2C(=NC(=O)O2)N 0.1560954061859777 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-butylsulfanyl-3-sulfanylpropan-2-ol 85750729 InChI=1S/C7H16OS2/c1-2-3-4-10-6-7(8)5-9/h7-9H,2-6H2,1H3 FXARORCWXFJYTF-UHFFFAOYSA-N FXARORCWXFJYTF UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7398199935975563 CCCCSCC(CS)O 0.1559886648126884 0.0 1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 methyl N-(pyrimidin-5-ylmethylideneamino)carbamate 130945852 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-4-6-2-8-5-9-3-6/h2-5H,1H3,(H,11,12) DRKGAOALECLDMH-UHFFFAOYSA-N DRKGAOALECLDMH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5257533738493794 COC(=O)NN=CC1=CN=CN=C1 0.15590736258642196 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 1-hydroxy-3-[(E)-pyridin-3-ylmethylideneamino]urea 10965118 InChI=1S/C7H8N4O2/c12-7(11-13)10-9-5-6-2-1-3-8-4-6/h1-5,13H,(H2,10,11,12)/b9-5+ HTPKGNSSLQBQRI-WEVVVXLNSA-N HTPKGNSSLQBQRI WEVVVXLNSA 2 C7H8N4O2 180.064726 1 5 0.49992185227862557 C1=CC(=CN=C1)/C=N/NC(=O)NO 0.15577156432730116 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 1-hydroxy-3-[(Z)-pyridin-3-ylmethylideneamino]urea 101171450 InChI=1S/C7H8N4O2/c12-7(11-13)10-9-5-6-2-1-3-8-4-6/h1-5,13H,(H2,10,11,12)/b9-5- HTPKGNSSLQBQRI-UITAMQMPSA-N HTPKGNSSLQBQRI UITAMQMPSA 2 C7H8N4O2 180.064726 1 5 0.49992185227862557 C1=CC(=CN=C1)/C=N\NC(=O)NO 0.15577156432730116 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 methyl N-(pyrimidin-5-ylmethylideneamino)carbamate 130945852 InChI=1S/C7H8N4O2/c1-13-7(12)11-10-4-6-2-8-5-9-3-6/h2-5H,1H3,(H,11,12) DRKGAOALECLDMH-UHFFFAOYSA-N DRKGAOALECLDMH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5257533738493794 COC(=O)NN=CC1=CN=CN=C1 0.15590736258642196 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 1-hydroxy-3-[(E)-pyridin-3-ylmethylideneamino]urea 10965118 InChI=1S/C7H8N4O2/c12-7(11-13)10-9-5-6-2-1-3-8-4-6/h1-5,13H,(H2,10,11,12)/b9-5+ HTPKGNSSLQBQRI-WEVVVXLNSA-N HTPKGNSSLQBQRI WEVVVXLNSA 2 C7H8N4O2 180.064726 1 5 0.49992185227862557 C1=CC(=CN=C1)/C=N/NC(=O)NO 0.15577156432730116 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 1-hydroxy-3-[(Z)-pyridin-3-ylmethylideneamino]urea 101171450 InChI=1S/C7H8N4O2/c12-7(11-13)10-9-5-6-2-1-3-8-4-6/h1-5,13H,(H2,10,11,12)/b9-5- HTPKGNSSLQBQRI-UITAMQMPSA-N HTPKGNSSLQBQRI UITAMQMPSA 2 C7H8N4O2 180.064726 1 5 0.49992185227862557 C1=CC(=CN=C1)/C=N\NC(=O)NO 0.15577156432730116 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 3-(diaminomethylideneamino)pyridine-4-carboxylic acid 129453163 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-10-2-1-4(5)6(12)13/h1-3H,(H,12,13)(H4,8,9,11) WGGCPCCASGHIER-UHFFFAOYSA-N WGGCPCCASGHIER UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5345531318197793 C1=CN=CC(=C1C(=O)O)N=C(N)N 0.1554858165104965 0.0 -1.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 [3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methanol 65197807 InChI=1S/C7H8N4O2/c1-11-3-5(2-8-11)7-9-6(4-12)13-10-7/h2-3,12H,4H2,1H3 XJFABMKIYYPTRV-UHFFFAOYSA-N XJFABMKIYYPTRV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5825057964252706 CN1C=C(C=N1)C2=NOC(=N2)CO 0.1554219220188074 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697572 1220.0 [3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methanol 65198279 InChI=1S/C7H8N4O2/c1-11-3-2-5(9-11)7-8-6(4-12)13-10-7/h2-3,12H,4H2,1H3 POAYULCDUYNIFC-UHFFFAOYSA-N POAYULCDUYNIFC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5825057964252706 CN1C=CC(=N1)C2=NOC(=N2)CO 0.1554219220188074 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877574 961.0 ethyl N-(2,2-dicyanoethenylamino)carbamate 131065351 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-5-6(3-8)4-9/h5,10H,2H2,1H3,(H,11,12) VIHKIWCLBWDLFR-UHFFFAOYSA-N VIHKIWCLBWDLFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5621229284111146 CCOC(=O)NNC=C(C#N)C#N 0.1549937918992091 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 3-ethyl-3H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid 67340620 InChI=1S/C7H8N4O2/c1-2-5-8-9-6-3-4(7(12)13)10-11(5)6/h3,5H,2H2,1H3,(H,12,13) KRBAIDZWWVQNTG-UHFFFAOYSA-N KRBAIDZWWVQNTG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5317876748565529 CCC1N=NC2=CC(=NN12)C(=O)O 0.15488755204201812 0.0 1.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 1220.0 [3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methanol 65197807 InChI=1S/C7H8N4O2/c1-11-3-5(2-8-11)7-9-6(4-12)13-10-7/h2-3,12H,4H2,1H3 XJFABMKIYYPTRV-UHFFFAOYSA-N XJFABMKIYYPTRV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5825057964252706 CN1C=C(C=N1)C2=NOC(=N2)CO 0.1554219220188074 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 15.216327691697574 1220.0 [3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methanol 65198279 InChI=1S/C7H8N4O2/c1-11-3-2-5(9-11)7-8-6(4-12)13-10-7/h2-3,12H,4H2,1H3 POAYULCDUYNIFC-UHFFFAOYSA-N POAYULCDUYNIFC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5825057964252706 CN1C=CC(=N1)C2=NOC(=N2)CO 0.1554219220188074 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H3O2]- 17.022329021877578 961.0 ethyl N-(2,2-dicyanoethenylamino)carbamate 131065351 InChI=1S/C7H8N4O2/c1-2-13-7(12)11-10-5-6(3-8)4-9/h5,10H,2H2,1H3,(H,11,12) VIHKIWCLBWDLFR-UHFFFAOYSA-N VIHKIWCLBWDLFR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5621229284111146 CCOC(=O)NNC=C(C#N)C#N 0.1549937918992091 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 3-ethyl-3H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid 67340620 InChI=1S/C7H8N4O2/c1-2-5-8-9-6-3-4(7(12)13)10-11(5)6/h3,5H,2H2,1H3,(H,12,13) KRBAIDZWWVQNTG-UHFFFAOYSA-N KRBAIDZWWVQNTG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5317876748565529 CCC1N=NC2=CC(=NN12)C(=O)O 0.1548875520420181 0.0 1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 2-(diaminomethylideneamino)pyridine-3-carboxylic acid 89955564 InChI=1S/C7H8N4O2/c8-7(9)11-5-4(6(12)13)2-1-3-10-5/h1-3H,(H,12,13)(H4,8,9,10,11) ZNJNYXHZDZUPSO-UHFFFAOYSA-N ZNJNYXHZDZUPSO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5306871168385505 C1=CC(=C(N=C1)N=C(N)N)C(=O)O 0.15467067969304552 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 24.8090049748394 834.0 (iminomethylideneamino) (E)-3-(iminomethylideneamino)-2-methylbut-2-enoate 88419014 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h8-9H,1-2H3/b6-5+ WCNGSRLNTUFNDX-AATRIKPKSA-N WCNGSRLNTUFNDX AATRIKPKSA 2 C7H8N4O2 180.064726 1 5 0.4806570103167666 C/C(=C(/C)\N=C=N)/C(=O)ON=C=N 0.15450066935190293 0.0 3.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 N'-hydroxy-2-hydroxyimino-2-pyridin-3-ylethanimidamide 136341185 InChI=1S/C7H8N4O2/c8-7(11-13)6(10-12)5-2-1-3-9-4-5/h1-4,12-13H,(H2,8,11) AGYUTCXGSUAMCC-UHFFFAOYSA-N AGYUTCXGSUAMCC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.493664031927604 C1=CC(=CN=C1)C(=NO)C(=NO)N 0.1544521230447714 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.027737644755756 613.0 methyl N-(5H-imidazo[1,2-b]pyrazol-7-yl)carbamate 10607449 InChI=1S/C7H8N4O2/c1-13-7(12)10-5-4-9-11-3-2-8-6(5)11/h2-4,9H,1H3,(H,10,12) ZPLOCASVZARIHS-UHFFFAOYSA-N ZPLOCASVZARIHS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.518830919254479 COC(=O)NC1=CNN2C1=NC=C2 0.15444778531245013 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.02579460553816 1222.0 6-amino-3-oxo-4-prop-2-enyl-1,2,4-oxadiazine-5-carbonitrile 5298440 InChI=1S/C7H8N4O2/c1-2-3-11-5(4-8)6(9)13-10-7(11)12/h2H,1,3,9H2,(H,10,12) DQXHPWBEJTYAOX-UHFFFAOYSA-N DQXHPWBEJTYAOX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5998542208898439 C=CCN1C(=C(ONC1=O)N)C#N 0.1543863531128119 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (2E)-N'-hydroxy-2-hydroxyimino-2-pyridin-3-ylethanimidamide 136482629 InChI=1S/C7H8N4O2/c8-7(11-13)6(10-12)5-2-1-3-9-4-5/h1-4,12-13H,(H2,8,11)/b10-6+ AGYUTCXGSUAMCC-UXBLZVDNSA-N AGYUTCXGSUAMCC UXBLZVDNSA 2 C7H8N4O2 180.064726 1 5 0.4905388385360326 C1=CC(=CN=C1)/C(=N\O)/C(=N/O)/N 0.15379318607543904 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729102 348.0 (diaminomethylideneamino) pyridine-2-carboxylate 14832306 InChI=1S/C7H8N4O2/c8-7(9)11-13-6(12)5-3-1-2-4-10-5/h1-4H,(H4,8,9,11) FMLXZATYIXZUDE-UHFFFAOYSA-N FMLXZATYIXZUDE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4879085415751523 C1=CC=NC(=C1)C(=O)ON=C(N)N 0.15323859642587653 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 18.137689306573655 1624.0 2-amino-1-(4-methylimidazo[4,5-c][1,2]oxazol-3-yl)ethanone 96628964 InChI=1S/C7H8N4O2/c1-11-3-9-7-5(11)6(13-10-7)4(12)2-8/h3H,2,8H2,1H3 BVKQFLZMNIVENO-UHFFFAOYSA-N BVKQFLZMNIVENO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5404265962695665 CN1C=NC2=NOC(=C21)C(=O)CN 0.15280895705531686 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 24.8090049748394 834.0 NA 88419014 InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h8-9H,1-2H3/b6-5+ WCNGSRLNTUFNDX-AATRIKPKSA-N WCNGSRLNTUFNDX AATRIKPKSA 2 C7H8N4O2 180.064726 1 5 0.4806570103167666 C/C(=C(/C)\N=C=N)/C(=O)ON=C=N 0.15450066935190293 0.0 3.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 N'-hydroxy-2-hydroxyimino-2-pyridin-3-ylethanimidamide 136341185 InChI=1S/C7H8N4O2/c8-7(11-13)6(10-12)5-2-1-3-9-4-5/h1-4,12-13H,(H2,8,11) AGYUTCXGSUAMCC-UHFFFAOYSA-N AGYUTCXGSUAMCC UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.493664031927604 C1=CC(=CN=C1)C(=NO)C(=NO)N 0.1544521230447714 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H4O2]-H- 21.02773764475576 613.0 methyl N-(5H-imidazo[1,2-b]pyrazol-7-yl)carbamate 10607449 InChI=1S/C7H8N4O2/c1-13-7(12)10-5-4-9-11-3-2-8-6(5)11/h2-4,9H,1H3,(H,10,12) ZPLOCASVZARIHS-UHFFFAOYSA-N ZPLOCASVZARIHS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.518830919254479 COC(=O)NC1=CNN2C1=NC=C2 0.15444778531245013 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.025794605538165 1222.0 6-amino-3-oxo-4-prop-2-enyl-1,2,4-oxadiazine-5-carbonitrile 5298440 InChI=1S/C7H8N4O2/c1-2-3-11-5(4-8)6(9)13-10-7(11)12/h2H,1,3,9H2,(H,10,12) DQXHPWBEJTYAOX-UHFFFAOYSA-N DQXHPWBEJTYAOX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5998542208898439 C=CCN1C(=C(ONC1=O)N)C#N 0.1543863531128119 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (2E)-N'-hydroxy-2-hydroxyimino-2-pyridin-3-ylethanimidamide 136482629 InChI=1S/C7H8N4O2/c8-7(11-13)6(10-12)5-2-1-3-9-4-5/h1-4,12-13H,(H2,8,11)/b10-6+ AGYUTCXGSUAMCC-UXBLZVDNSA-N AGYUTCXGSUAMCC UXBLZVDNSA 2 C7H8N4O2 180.064726 1 5 0.4905388385360326 C1=CC(=CN=C1)/C(=N\O)/C(=N/O)/N 0.15379318607543904 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 23.506363509729113 348.0 (diaminomethylideneamino) pyridine-2-carboxylate 14832306 InChI=1S/C7H8N4O2/c8-7(9)11-13-6(12)5-3-1-2-4-10-5/h1-4H,(H4,8,9,11) FMLXZATYIXZUDE-UHFFFAOYSA-N FMLXZATYIXZUDE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4879085415751523 C1=CC=NC(=C1)C(=O)ON=C(N)N 0.15323859642587653 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 18.137689306573655 1624.0 2-amino-1-(4-methylimidazo[4,5-c][1,2]oxazol-3-yl)ethanone 96628964 InChI=1S/C7H8N4O2/c1-11-3-9-7-5(11)6(13-10-7)4(12)2-8/h3H,2,8H2,1H3 BVKQFLZMNIVENO-UHFFFAOYSA-N BVKQFLZMNIVENO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5404265962695665 CN1C=NC2=NOC(=C21)C(=O)CN 0.15280895705531683 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 2,3-dimethylimidazo[1,2-b][1,2,4]triazole-5-carboxylic acid 84110114 InChI=1S/C7H8N4O2/c1-4-9-11-3-5(6(12)13)8-7(11)10(4)2/h3H,1-2H3,(H,12,13) DNCRWMPZXREFHA-UHFFFAOYSA-N DNCRWMPZXREFHA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5208260499472955 CC1=NN2C=C(N=C2N1C)C(=O)O 0.1525611687667452 0.0 0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.950874360050914 1326.0 2,3-dimethylimidazo[1,2-b][1,2,4]triazole-6-carboxylic acid 84110115 InChI=1S/C7H8N4O2/c1-4-9-11-5(6(12)13)3-8-7(11)10(4)2/h3H,1-2H3,(H,12,13) RWTCQTSXVSQNPI-UHFFFAOYSA-N RWTCQTSXVSQNPI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5208260499472955 CC1=NN2C(=CN=C2N1C)C(=O)O 0.1525611687667452 0.0 0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 5-(diaminomethylideneamino)pyridine-3-carboxylic acid 20619300 InChI=1S/C7H8N4O2/c8-7(9)11-5-1-4(6(12)13)2-10-3-5/h1-3H,(H,12,13)(H4,8,9,11) KELOEMONGKDWGK-UHFFFAOYSA-N KELOEMONGKDWGK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5198484820829996 C1=C(C=NC=C1N=C(N)N)C(=O)O 0.15238538843497973 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 5-(diaminomethylideneamino)pyridine-3-carboxylic acid 20619300 InChI=1S/C7H8N4O2/c8-7(9)11-5-1-4(6(12)13)2-10-3-5/h1-3H,(H,12,13)(H4,8,9,11) KELOEMONGKDWGK-UHFFFAOYSA-N KELOEMONGKDWGK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5198484820829996 C1=C(C=NC=C1N=C(N)N)C(=O)O 0.1523853884349797 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 3,4-dimethylpyrrolo[2,3-d]triazole-5-carboxylic acid 129975303 InChI=1S/C7H8N4O2/c1-10-5(7(12)13)3-4-6(10)11(2)9-8-4/h3H,1-2H3,(H,12,13) YNGLNQDZZKNIQX-UHFFFAOYSA-N YNGLNQDZZKNIQX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5194983541286358 CN1C(=CC2=C1N(N=N2)C)C(=O)O 0.15229638831517583 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 1,4-dimethylpyrrolo[2,3-d]triazole-5-carboxylic acid 131605170 InChI=1S/C7H8N4O2/c1-10-5(7(12)13)3-4-6(10)8-9-11(4)2/h3H,1-2H3,(H,12,13) ASKHNQAIYBXULG-UHFFFAOYSA-N ASKHNQAIYBXULG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5194983541286358 CN1C(=CC2=C1N=NN2C)C(=O)O 0.15229638831517583 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-sulfanylethylsulfanyl)pentan-1-ol 12233637 InChI=1S/C7H16OS2/c8-4-2-1-3-6-10-7-5-9/h8-9H,1-7H2 MWFKRJWWNDNNIQ-UHFFFAOYSA-N MWFKRJWWNDNNIQ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7221873456080524 C(CCO)CCSCCS 0.15227087772826545 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(4-sulfanylbutylsulfanyl)propan-1-ol 85518826 InChI=1S/C7H16OS2/c8-4-3-7-10-6-2-1-5-9/h8-9H,1-7H2 ZQSQCBZBXKVESW-UHFFFAOYSA-N ZQSQCBZBXKVESW UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7221873456080524 C(CCSCCCO)CS 0.15227087772826545 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 5-(diaminomethylideneamino)pyridine-2-carboxylic acid 141483194 InChI=1S/C7H8N4O2/c8-7(9)11-4-1-2-5(6(12)13)10-3-4/h1-3H,(H,12,13)(H4,8,9,11) BSXQYQUZOIBUBL-UHFFFAOYSA-N BSXQYQUZOIBUBL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5186897107007965 C1=CC(=NC=C1N=C(N)N)C(=O)O 0.15212588845073607 0.0 -0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 5-(diaminomethylideneamino)pyridine-2-carboxylic acid 141483194 InChI=1S/C7H8N4O2/c8-7(9)11-4-1-2-5(6(12)13)10-3-4/h1-3H,(H,12,13)(H4,8,9,11) BSXQYQUZOIBUBL-UHFFFAOYSA-N BSXQYQUZOIBUBL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5186897107007965 C1=CC(=NC=C1N=C(N)N)C(=O)O 0.15212588845073605 0.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 N-[(1S)-1-cyanoethyl]-2-(1,3,4-oxadiazol-2-yl)acetamide 130637445 InChI=1S/C7H8N4O2/c1-5(3-8)10-6(12)2-7-11-9-4-13-7/h4-5H,2H2,1H3,(H,10,12)/t5-/m0/s1 OHOAEUFSEIZIOM-YFKPBYRVSA-N OHOAEUFSEIZIOM YFKPBYRVSA 2 C7H8N4O2 180.064726 1 5 0.5519457206281544 C[C@@H](C#N)NC(=O)CC1=NN=CO1 0.15187384783192714 0.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 16.567687847635174 1969.0 N-(1-cyanoethyl)-2-(1,3,4-oxadiazol-2-yl)acetamide 130735157 InChI=1S/C7H8N4O2/c1-5(3-8)10-6(12)2-7-11-9-4-13-7/h4-5H,2H2,1H3,(H,10,12) OHOAEUFSEIZIOM-UHFFFAOYSA-N OHOAEUFSEIZIOM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5519457206281544 CC(C#N)NC(=O)CC1=NN=CO1 0.15187384783192714 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.346094859039294 1585.0 5-azido-2,3-dimethoxypyridine 142621273 InChI=1S/C7H8N4O2/c1-12-6-3-5(10-11-8)4-9-7(6)13-2/h3-4H,1-2H3 SIHMNPPHSQKHNT-UHFFFAOYSA-N SIHMNPPHSQKHNT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5336656476913391 COC1=C(N=CC(=C1)N=[N+]=[N-])OC 0.15182996179836084 0.0 2.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.346094859039294 1585.0 5-azido-2,3-dimethoxypyridine 142621273 InChI=1S/C7H8N4O2/c1-12-6-3-5(10-11-8)4-9-7(6)13-2/h3-4H,1-2H3 SIHMNPPHSQKHNT-UHFFFAOYSA-N SIHMNPPHSQKHNT UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5336656476913391 COC1=C(N=CC(=C1)N=[N+]=[N-])OC 0.1518299617983608 0.0 2.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(aminomethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione 144469517 InChI=1S/C7H8N4O2/c8-1-3-2-9-5-4(3)10-7(13)11-6(5)12/h2,9H,1,8H2,(H2,10,11,12,13) JKABYHBRCDSLCZ-UHFFFAOYSA-N JKABYHBRCDSLCZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.7196720370692562 C1=C(C2=C(N1)C(=O)NC(=O)N2)CN 0.15174053301745163 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 6-(diaminomethylideneamino)pyridine-3-carboxylic acid 129452878 InChI=1S/C7H8N4O2/c8-7(9)11-5-2-1-4(3-10-5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) AGFJCZPSJZKBTM-UHFFFAOYSA-N AGFJCZPSJZKBTM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5164308668532291 C1=CC(=NC=C1C(=O)O)N=C(N)N 0.15166479526211474 0.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 2-(diaminomethylideneamino)pyridine-4-carboxylic acid 20619190 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-4(6(12)13)1-2-10-5/h1-3H,(H,12,13)(H4,8,9,10,11) FXOPUKPENFUOIY-UHFFFAOYSA-N FXOPUKPENFUOIY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5161765609629639 C1=CN=C(C=C1C(=O)O)N=C(N)N 0.1516111756835419 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.346094859039294 1585.0 6-azido-2,3-dimethoxypyridine 142621223 InChI=1S/C7H8N4O2/c1-12-5-3-4-6(10-11-8)9-7(5)13-2/h3-4H,1-2H3 OLCVLBZUOMQEDG-UHFFFAOYSA-N OLCVLBZUOMQEDG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5318751951013385 COC1=C(N=C(C=C1)N=[N+]=[N-])OC 0.15145245063166948 0.0 2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 18.346094859039294 1585.0 6-azido-2,3-dimethoxypyridine 142621223 InChI=1S/C7H8N4O2/c1-12-5-3-4-6(10-11-8)9-7(5)13-2/h3-4H,1-2H3 OLCVLBZUOMQEDG-UHFFFAOYSA-N OLCVLBZUOMQEDG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5318751951013385 COC1=C(N=C(C=C1)N=[N+]=[N-])OC 0.15145245063166946 0.0 2.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.46491338365716 1760.0 2-azido-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone 126619397 InChI=1S/C7H8N4O2/c1-4-7(13-5(2)10-4)6(12)3-9-11-8/h3H2,1-2H3 YUBMGUFDSOOMMP-UHFFFAOYSA-N YUBMGUFDSOOMMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5407328279373479 CC1=C(OC(=N1)C)C(=O)CN=[N+]=[N-] 0.15143203772491506 0.0 2.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 6-(diaminomethylideneamino)pyridine-2-carboxylic acid 20619313 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-1-2-4(10-5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) UDNIKYHYKOKXFD-UHFFFAOYSA-N UDNIKYHYKOKXFD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5153182786232675 C1=CC(=NC(=C1)N=C(N)N)C(=O)O 0.1514150328468978 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 14.923125055368132 915.0 1,3-dihydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-2-carboxylic acid 126520473 InChI=1S/C7H8N4O2/c12-7(13)11-5-10-3-1-2-8-4-6(10)9-11/h1-4,9H,5H2,(H,12,13) HHCSQTNWTYAANF-UHFFFAOYSA-N HHCSQTNWTYAANF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5661523146565345 C1N2C=CC=NC=C2NN1C(=O)O 0.15134562809302055 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.02579460553816 1222.0 6-amino-2-oxo-3-prop-2-enyl-4H-1,3,4-oxadiazine-5-carbonitrile 5297473 InChI=1S/C7H8N4O2/c1-2-3-11-7(12)13-6(9)5(4-8)10-11/h2,10H,1,3,9H2 IYRHMFCUMYQSJS-UHFFFAOYSA-N IYRHMFCUMYQSJS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5842959445424195 C=CCN1C(=O)OC(=C(N1)C#N)N 0.15110594061352256 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.957949859136605 1325.0 6-(diaminomethylideneamino)pyridine-2-carboxylic acid 20619313 InChI=1S/C7H8N4O2/c8-7(9)11-5-3-1-2-4(10-5)6(12)13/h1-3H,(H,12,13)(H4,8,9,10,11) UDNIKYHYKOKXFD-UHFFFAOYSA-N UDNIKYHYKOKXFD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5153182786232675 C1=CC(=NC(=C1)N=C(N)N)C(=O)O 0.15141503284689778 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 14.92312505536814 915.0 1,3-dihydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-2-carboxylic acid 126520473 InChI=1S/C7H8N4O2/c12-7(13)11-5-10-3-1-2-8-4-6(10)9-11/h1-4,9H,5H2,(H,12,13) HHCSQTNWTYAANF-UHFFFAOYSA-N HHCSQTNWTYAANF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5661523146565345 C1N2C=CC=NC=C2NN1C(=O)O 0.15134562809302055 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.025794605538165 1222.0 6-amino-2-oxo-3-prop-2-enyl-4H-1,3,4-oxadiazine-5-carbonitrile 5297473 InChI=1S/C7H8N4O2/c1-2-3-11-7(12)13-6(9)5(4-8)10-11/h2,10H,1,3,9H2 IYRHMFCUMYQSJS-UHFFFAOYSA-N IYRHMFCUMYQSJS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5842959445424195 C=CCN1C(=O)OC(=C(N1)C#N)N 0.1511059406135226 0.0 0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H3O2]- 17.737258909988356 1703.0 furan-3-yl-(2-methyltetrazol-5-yl)methanol 131046434 InChI=1S/C7H8N4O2/c1-11-9-7(8-10-11)6(12)5-2-3-13-4-5/h2-4,6,12H,1H3 LEDOGIFEODEFST-UHFFFAOYSA-N LEDOGIFEODEFST UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5355134856251359 CN1N=C(N=N1)C(C2=COC=C2)O 0.15091508274793258 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-sulfanylbutan-2-ylsulfanyl)propan-1-ol 135281958 InChI=1S/C7H16OS2/c1-6(9)7(2)10-5-3-4-8/h6-9H,3-5H2,1-2H3 YQYHLJZAWLDYLA-UHFFFAOYSA-N YQYHLJZAWLDYLA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.7154814581104102 CC(C(C)SCCCO)S 0.1508569629298093 0.0 1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862417 1113.0 1-(cyanomethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea 108864766 InChI=1S/C7H8N4O2/c1-5-4-6(11-13-5)10-7(12)9-3-2-8/h4H,3H2,1H3,(H2,9,10,11,12) AUOZCUJTKHMLDB-UHFFFAOYSA-N AUOZCUJTKHMLDB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5760442140166059 CC1=CC(=NO1)NC(=O)NCC#N 0.15061893693607517 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862417 1113.0 1-(2-cyanoethyl)-3-(1,2-oxazol-3-yl)urea 108812076 InChI=1S/C7H8N4O2/c8-3-1-4-9-7(12)10-6-2-5-13-11-6/h2,5H,1,4H2,(H2,9,10,11,12) MQBHAYMXTTUJLD-UHFFFAOYSA-N MQBHAYMXTTUJLD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.574305197697874 C1=CON=C1NC(=O)NCCC#N 0.1502522709416522 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 13.136111651429724 1668.0 3-methyl-5-(1H-pyrazol-5-ylmethoxy)-1,2,4-oxadiazole 131105839 InChI=1S/C7H8N4O2/c1-5-9-7(13-11-5)12-4-6-2-3-8-10-6/h2-3H,4H2,1H3,(H,8,10) FAIWLMVVBYHLCY-UHFFFAOYSA-N FAIWLMVVBYHLCY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5781130670985598 CC1=NOC(=N1)OCC2=CC=NN2 0.15003866571072158 0.0 0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.970357873076578 1761.0 1-(2-cyanoethyl)-3-(1,3-oxazol-2-yl)urea 130618813 InChI=1S/C7H8N4O2/c8-2-1-3-9-6(12)11-7-10-4-5-13-7/h4-5H,1,3H2,(H2,9,10,11,12) WGYOITXQWISEDS-UHFFFAOYSA-N WGYOITXQWISEDS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5996406309398439 C1=COC(=N1)NC(=O)NCCC#N 0.14993734694978544 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862422 1113.0 1-(cyanomethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea 108864766 InChI=1S/C7H8N4O2/c1-5-4-6(11-13-5)10-7(12)9-3-2-8/h4H,3H2,1H3,(H2,9,10,11,12) AUOZCUJTKHMLDB-UHFFFAOYSA-N AUOZCUJTKHMLDB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5760442140166059 CC1=CC(=NO1)NC(=O)NCC#N 0.15061893693607517 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.610527749862422 1113.0 1-(2-cyanoethyl)-3-(1,2-oxazol-3-yl)urea 108812076 InChI=1S/C7H8N4O2/c8-3-1-4-9-7(12)10-6-2-5-13-11-6/h2,5H,1,4H2,(H2,9,10,11,12) MQBHAYMXTTUJLD-UHFFFAOYSA-N MQBHAYMXTTUJLD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.574305197697874 C1=CON=C1NC(=O)NCCC#N 0.1502522709416522 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 13.136111651429726 1668.0 3-methyl-5-(1H-pyrazol-5-ylmethoxy)-1,2,4-oxadiazole 131105839 InChI=1S/C7H8N4O2/c1-5-9-7(13-11-5)12-4-6-2-3-8-10-6/h2-3H,4H2,1H3,(H,8,10) FAIWLMVVBYHLCY-UHFFFAOYSA-N FAIWLMVVBYHLCY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5781130670985598 CC1=NOC(=N1)OCC2=CC=NN2 0.15003866571072158 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.970357873076583 1761.0 1-(2-cyanoethyl)-3-(1,3-oxazol-2-yl)urea 130618813 InChI=1S/C7H8N4O2/c8-2-1-3-9-6(12)11-7-10-4-5-13-7/h4-5H,1,3H2,(H2,9,10,11,12) WGYOITXQWISEDS-UHFFFAOYSA-N WGYOITXQWISEDS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5996406309398439 C1=COC(=N1)NC(=O)NCCC#N 0.14993734694978544 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,4-dioxo-1,4a,5,6,7,7a-hexahydropyrrolo[3,2-d]pyrimidine-7-carbonitrile 129919178 InChI=1S/C7H8N4O2/c8-1-3-2-9-5-4(3)10-7(13)11-6(5)12/h3-5,9H,2H2,(H2,10,11,12,13) WNCHEOSKIDYYPW-UHFFFAOYSA-N WNCHEOSKIDYYPW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.7104631845327696 C1C(C2C(N1)C(=O)NC(=O)N2)C#N 0.14979887609542353 0.0 -1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.965033212378597 1324.0 3-amino-5-(aminodiazenyl)benzoic acid 140772119 InChI=1S/C7H8N4O2/c8-5-1-4(7(12)13)2-6(3-5)10-11-9/h1-3H,8H2,(H2,9,10)(H,12,13) MIFAOSNVCUWVGS-UHFFFAOYSA-N MIFAOSNVCUWVGS UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5049116324106929 C1=C(C=C(C=C1N)N=NN)C(=O)O 0.14923600175030677 0.0 0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 6-(but-3-yn-2-ylamino)-2H-1,2,4-triazine-3,5-dione 114382941 InChI=1S/C7H8N4O2/c1-3-4(2)8-5-6(12)9-7(13)11-10-5/h1,4H,2H3,(H,8,10)(H2,9,11,12,13) ALORZHRFXMDPCH-UHFFFAOYSA-N ALORZHRFXMDPCH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5782070001425579 CC(C#C)NC1=NNC(=O)NC1=O 0.1487805449998727 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 N'-(1H-pyrrol-2-ylmethylideneamino)oxamide 4196750 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13) FFZGXSCUFQJTOF-UHFFFAOYSA-N FFZGXSCUFQJTOF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5221724825162464 C1=CNC(=C1)C=NNC(=O)C(=O)N 0.14869610713385167 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 6-(but-3-yn-2-ylamino)-2H-1,2,4-triazine-3,5-dione 114382941 InChI=1S/C7H8N4O2/c1-3-4(2)8-5-6(12)9-7(13)11-10-5/h1,4H,2H3,(H,8,10)(H2,9,11,12,13) ALORZHRFXMDPCH-UHFFFAOYSA-N ALORZHRFXMDPCH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5782070001425579 CC(C#C)NC1=NNC(=O)NC1=O 0.1487805449998727 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 N'-(1H-pyrrol-2-ylmethylideneamino)oxamide 4196750 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13) FFZGXSCUFQJTOF-UHFFFAOYSA-N FFZGXSCUFQJTOF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5221724825162464 C1=CNC(=C1)C=NNC(=O)C(=O)N 0.14869610713385167 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [hydroxymethyl-methyl-(3-sulfanylpropyl)silyl]methanol 140708428 InChI=1S/C6H16O2SSi/c1-10(5-7,6-8)4-2-3-9/h7-9H,2-6H2,1H3 IZKUOUZCBKYYTF-UHFFFAOYSA-N IZKUOUZCBKYYTF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.7039084188279946 C[Si](CCCS)(CO)CO 0.1484168248406638 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.193393288891247 1018.0 N'-(cyanomethylideneamino)-N-cyclopropyloxamide 130830569 InChI=1S/C7H8N4O2/c8-3-4-9-11-7(13)6(12)10-5-1-2-5/h4-5H,1-2H2,(H,10,12)(H,11,13) LZRCBCYFUNGZRB-UHFFFAOYSA-N LZRCBCYFUNGZRB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5588284944586571 C1CC1NC(=O)C(=O)NN=CC#N 0.14823790349404686 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 5-(1-aminobut-3-ynyl)-2H-triazole-4-carboxylic acid 90050578 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11) BRCYGZSEYVOLRI-UHFFFAOYSA-N BRCYGZSEYVOLRI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5755141213732584 C#CCC(C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 5-[(1S)-1-aminobut-3-ynyl]-2H-triazole-4-carboxylic acid 90050713 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11)/t4-/m0/s1 BRCYGZSEYVOLRI-BYPYZUCNSA-N BRCYGZSEYVOLRI BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.5755141213732584 C#CC[C@@H](C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 5-[(1R)-1-aminobut-3-ynyl]-2H-triazole-4-carboxylic acid 90050716 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11)/t4-/m1/s1 BRCYGZSEYVOLRI-SCSAIBSYSA-N BRCYGZSEYVOLRI SCSAIBSYSA 2 C7H8N4O2 180.064726 1 5 0.5755141213732584 C#CC[C@H](C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.759039174794935 1277.0 3-amino-N-prop-2-ynoxy-1H-pyrazole-5-carboxamide 133642545 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)5-4-6(8)10-9-5/h1,4H,3H2,(H,11,12)(H3,8,9,10) ORSUTJLKSOMCKG-UHFFFAOYSA-N ORSUTJLKSOMCKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5719606871692352 C#CCONC(=O)C1=CC(=NN1)N 0.14793354205869563 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 (E)-2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine 18770689 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-5,10H,8H2/b7-5+ NFPFNBZJNUMEKI-FNORWQNLSA-N NFPFNBZJNUMEKI FNORWQNLSA 2 C7H8N4O2 180.064726 1 5 0.4469293571360965 C1=CC(=CN=C1)N/C(=C/[N+](=O)[O-])/N 0.14781909916207403 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727546 305.0 2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine 69141751 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-5,10H,8H2 NFPFNBZJNUMEKI-UHFFFAOYSA-N NFPFNBZJNUMEKI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4469293571360965 C1=CC(=CN=C1)NC(=C[N+](=O)[O-])N 0.14781909916207403 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.79558637597864 1295.0 2-[[cyano(dihydroxy)methyl]-(cyanomethyl)amino]propanenitrile 88447442 InChI=1S/C7H8N4O2/c1-6(4-9)11(3-2-8)7(12,13)5-10/h6,12-13H,3H2,1H3 XNIVJBIAMZNJOE-UHFFFAOYSA-N XNIVJBIAMZNJOE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.550630243578549 CC(C#N)N(CC#N)C(C#N)(O)O 0.14779958543886135 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.193393288891253 1018.0 N'-(cyanomethylideneamino)-N-cyclopropyloxamide 130830569 InChI=1S/C7H8N4O2/c8-3-4-9-11-7(13)6(12)10-5-1-2-5/h4-5H,1-2H2,(H,10,12)(H,11,13) LZRCBCYFUNGZRB-UHFFFAOYSA-N LZRCBCYFUNGZRB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5588284944586571 C1CC1NC(=O)C(=O)NN=CC#N 0.14823790349404686 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 5-(1-aminobut-3-ynyl)-2H-triazole-4-carboxylic acid 90050578 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11) BRCYGZSEYVOLRI-UHFFFAOYSA-N BRCYGZSEYVOLRI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5755141213732584 C#CCC(C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 5-[(1S)-1-aminobut-3-ynyl]-2H-triazole-4-carboxylic acid 90050713 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11)/t4-/m0/s1 BRCYGZSEYVOLRI-BYPYZUCNSA-N BRCYGZSEYVOLRI BYPYZUCNSA 2 C7H8N4O2 180.064726 1 5 0.5755141213732584 C#CC[C@@H](C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 5-[(1R)-1-aminobut-3-ynyl]-2H-triazole-4-carboxylic acid 90050716 InChI=1S/C7H8N4O2/c1-2-3-4(8)5-6(7(12)13)10-11-9-5/h1,4H,3,8H2,(H,12,13)(H,9,10,11)/t4-/m1/s1 BRCYGZSEYVOLRI-SCSAIBSYSA-N BRCYGZSEYVOLRI SCSAIBSYSA 2 C7H8N4O2 180.064726 1 5 0.5755141213732584 C#CC[C@H](C1=NNN=C1C(=O)O)N 0.14821276017740148 0.0 -3.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.75903917479494 1277.0 3-amino-N-prop-2-ynoxy-1H-pyrazole-5-carboxamide 133642545 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)5-4-6(8)10-9-5/h1,4H,3H2,(H,11,12)(H3,8,9,10) ORSUTJLKSOMCKG-UHFFFAOYSA-N ORSUTJLKSOMCKG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5719606871692352 C#CCONC(=O)C1=CC(=NN1)N 0.14793354205869563 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 (E)-2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine 18770689 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-5,10H,8H2/b7-5+ NFPFNBZJNUMEKI-FNORWQNLSA-N NFPFNBZJNUMEKI FNORWQNLSA 2 C7H8N4O2 180.064726 1 5 0.4469293571360965 C1=CC(=CN=C1)N/C(=C/[N+](=O)[O-])/N 0.14781909916207403 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 25.00960128727547 305.0 2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine 69141751 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-2-1-3-9-4-6/h1-5,10H,8H2 NFPFNBZJNUMEKI-UHFFFAOYSA-N NFPFNBZJNUMEKI UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4469293571360965 C1=CC(=CN=C1)NC(=C[N+](=O)[O-])N 0.14781909916207403 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 14.795586375978642 1295.0 2-[[cyano(dihydroxy)methyl]-(cyanomethyl)amino]propanenitrile 88447442 InChI=1S/C7H8N4O2/c1-6(4-9)11(3-2-8)7(12,13)5-10/h6,12-13H,3H2,1H3 XNIVJBIAMZNJOE-UHFFFAOYSA-N XNIVJBIAMZNJOE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.550630243578549 CC(C#N)N(CC#N)C(C#N)(O)O 0.14779958543886135 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one 67450168 InChI=1S/C7H8N4O2/c8-5-4-6(12)9-1-2-13-7(4)11-3-10-5/h3H,1-2H2,(H,9,12)(H2,8,10,11) RDGLADDXPVHWLF-UHFFFAOYSA-N RDGLADDXPVHWLF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.7008943194560953 C1COC2=NC=NC(=C2C(=O)N1)N 0.1477813116878642 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.831037321900087 1684.0 [3-(furan-2-yloxy)-1H-pyrazol-5-yl]hydrazine 14093716 InChI=1S/C7H8N4O2/c8-9-5-4-6(11-10-5)13-7-2-1-3-12-7/h1-4H,8H2,(H2,9,10,11) ZRDXVNHMDIQIBL-UHFFFAOYSA-N ZRDXVNHMDIQIBL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5146147740367463 C1=COC(=C1)OC2=NNC(=C2)NN 0.14670958595507616 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 17.831037321900087 1684.0 [3-(furan-2-yloxy)-1H-pyrazol-5-yl]hydrazine 14093716 InChI=1S/C7H8N4O2/c8-9-5-4-6(11-10-5)13-7-2-1-3-12-7/h1-4H,8H2,(H2,9,10,11) ZRDXVNHMDIQIBL-UHFFFAOYSA-N ZRDXVNHMDIQIBL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5146147740367463 C1=COC(=C1)OC2=NNC(=C2)NN 0.14670958595507613 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(4,5-dihydro-1H-imidazol-2-yl)-1H-pyrimidine-2,4-dione 22618164 InChI=1S/C7H8N4O2/c12-5-3-4(10-7(13)11-5)6-8-1-2-9-6/h3H,1-2H2,(H,8,9)(H2,10,11,12,13) PBMLUEGBKKTZIY-UHFFFAOYSA-N PBMLUEGBKKTZIY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6957413343824361 C1CN=C(N1)C2=CC(=O)NC(=O)N2 0.1466948213680621 0.0 -1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.37626024591038 1630.0 1-(2-cyanoethyl)-3-(1,2-oxazol-5-yl)urea 108814261 InChI=1S/C7H8N4O2/c8-3-1-4-9-7(12)11-6-2-5-10-13-6/h2,5H,1,4H2,(H2,9,11,12) JJRASIUHWZVWCF-UHFFFAOYSA-N JJRASIUHWZVWCF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5783122817903827 C1=C(ON=C1)NC(=O)NCCC#N 0.14631001814485897 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.376260245910386 1630.0 1-(2-cyanoethyl)-3-(1,2-oxazol-5-yl)urea 108814261 InChI=1S/C7H8N4O2/c8-3-1-4-9-7(12)11-6-2-5-10-13-6/h2,5H,1,4H2,(H2,9,11,12) JJRASIUHWZVWCF-UHFFFAOYSA-N JJRASIUHWZVWCF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5783122817903827 C1=C(ON=C1)NC(=O)NCCC#N 0.14631001814485897 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(2-hydroxyethyl)-1H-purin-6-one 135599130 InChI=1S/C7H8N4O2/c12-2-1-11-4-10-6-5(11)7(13)9-3-8-6/h3-4,12H,1-2H2,(H,8,9,13) UVNDSQVTZHFLSG-UHFFFAOYSA-N UVNDSQVTZHFLSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6938117826586149 C1=NC2=C(C(=O)N1)N(C=N2)CCO 0.14628798159664383 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide 61260619 InChI=1S/C7H8N4O2/c8-3-4-9-7(13)5-1-2-6(12)11-10-5/h1-2,4H2,(H,9,13)(H,11,12) RGPKLHBWMHCTDB-UHFFFAOYSA-N RGPKLHBWMHCTDB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6937290992808991 C1CC(=O)NN=C1C(=O)NCC#N 0.14627054807253836 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.90054401870299 1481.0 5-methyl-N-prop-2-ynoxy-2H-triazole-4-carboxamide 130842499 InChI=1S/C7H8N4O2/c1-3-4-13-10-7(12)6-5(2)8-11-9-6/h1H,4H2,2H3,(H,10,12)(H,8,9,11) INCJYAGOAJUQFM-UHFFFAOYSA-N INCJYAGOAJUQFM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.57166948521596 CC1=NNN=C1C(=O)NOCC#C 0.1460327344055349 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.973650953252335 856.0 2-fluoro-2-(3-methylbutan-2-ylsulfanyl)acetic acid 107746216 InChI=1S/C7H13FO2S/c1-4(2)5(3)11-6(8)7(9)10/h4-6H,1-3H3,(H,9,10) WRSZKLJHZYSEDJ-UHFFFAOYSA-N WRSZKLJHZYSEDJ UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5092439427277602 CC(C)C(C)SC(C(=O)O)F 0.14588272691532062 0.0 2.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.900544018702995 1481.0 5-methyl-N-prop-2-ynoxy-2H-triazole-4-carboxamide 130842499 InChI=1S/C7H8N4O2/c1-3-4-13-10-7(12)6-5(2)8-11-9-6/h1H,4H2,2H3,(H,10,12)(H,8,9,11) INCJYAGOAJUQFM-UHFFFAOYSA-N INCJYAGOAJUQFM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.57166948521596 CC1=NNN=C1C(=O)NOCC#C 0.1460327344055349 0.0 -0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8 59.0138:[C2H2O2+H]- 17.97365095325234 856.0 2-fluoro-2-(3-methylbutan-2-ylsulfanyl)acetic acid 107746216 InChI=1S/C7H13FO2S/c1-4(2)5(3)11-6(8)7(9)10/h4-6H,1-3H3,(H,9,10) WRSZKLJHZYSEDJ-UHFFFAOYSA-N WRSZKLJHZYSEDJ UHFFFAOYSA 2 C7H13FO2S 180.062029 1 5 0.5092439427277602 CC(C)C(C)SC(C(=O)O)F 0.14588272691532062 0.0 2.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-1-(2-hydroxyethyl)-4-oxopyrimidine-5-carbonitrile 129933464 InChI=1S/C7H8N4O2/c8-3-5-4-11(1-2-12)7(9)10-6(5)13/h4,12H,1-2H2,(H2,9,10,13) KMAAYBOSGRGDPB-UHFFFAOYSA-N KMAAYBOSGRGDPB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6897974210256538 C1=C(C(=O)N=C(N1CCO)N)C#N 0.14544156636507397 0.0 -1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443586 1470.0 2,3-dimethyl-5,6-dihydropyrazolo[1,5-d][1,2,4]triazine-4,7-dione 91614862 InChI=1S/C7H8N4O2/c1-3-4(2)10-11-5(3)6(12)8-9-7(11)13/h1-2H3,(H,8,12)(H,9,13) QMHSOJWSJLMITA-UHFFFAOYSA-N QMHSOJWSJLMITA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5672287793688859 CC1=C2C(=O)NNC(=O)N2N=C1C 0.14518592557687277 0.0 0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443591 1470.0 2,3-dimethyl-5,6-dihydropyrazolo[1,5-d][1,2,4]triazine-4,7-dione 91614862 InChI=1S/C7H8N4O2/c1-3-4(2)10-11-5(3)6(12)8-9-7(11)13/h1-2H3,(H,8,12)(H,9,13) QMHSOJWSJLMITA-UHFFFAOYSA-N QMHSOJWSJLMITA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5672287793688859 CC1=C2C(=O)NNC(=O)N2N=C1C 0.14518592557687277 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [2-(hydroxymethyl)-7H-purin-6-yl]methanol 11492038 InChI=1S/C7H8N4O2/c12-1-4-6-7(9-3-8-6)11-5(2-13)10-4/h3,12-13H,1-2H2,(H,8,9,10,11) ZEYZEQCIYXNGDV-UHFFFAOYSA-N ZEYZEQCIYXNGDV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6858134777765343 C1=NC2=NC(=NC(=C2N1)CO)CO 0.1446015647518468 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-sulfanyl-3-(2-sulfanylethyl)pentan-1-ol 87063800 InChI=1S/C7H16OS2/c8-4-1-7(2-5-9)3-6-10/h7-10H,1-6H2 CAMJBRBUPQAGNC-UHFFFAOYSA-N CAMJBRBUPQAGNC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6848735921407514 C(CO)C(CCS)CCS 0.14440339289021667 0.0 1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-oxo-1,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxamide 126733775 InChI=1S/C7H8N4O2/c8-6(12)4-3-1-2-9-7(13)5(3)11-10-4/h1-2H2,(H2,8,12)(H,9,13)(H,10,11) DMGPTRHNSVLDBY-UHFFFAOYSA-N DMGPTRHNSVLDBY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6846148179697724 C1CNC(=O)C2=C1C(=NN2)C(=O)N 0.14434883118903483 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443586 1470.0 N-(5-oxo-1H-1,2,4-triazol-4-yl)pent-4-ynamide 131065657 InChI=1S/C7H8N4O2/c1-2-3-4-6(12)10-11-5-8-9-7(11)13/h1,5H,3-4H2,(H,9,13)(H,10,12) NNWAMYKWVCVSJM-UHFFFAOYSA-N NNWAMYKWVCVSJM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5622439559744001 C#CCCC(=O)NN1C=NNC1=O 0.14413489160595813 0.0 -0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.942315631443591 1470.0 N-(5-oxo-1H-1,2,4-triazol-4-yl)pent-4-ynamide 131065657 InChI=1S/C7H8N4O2/c1-2-3-4-6(12)10-11-5-8-9-7(11)13/h1,5H,3-4H2,(H,9,13)(H,10,12) NNWAMYKWVCVSJM-UHFFFAOYSA-N NNWAMYKWVCVSJM UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5622439559744001 C#CCCC(=O)NN1C=NNC1=O 0.14413489160595813 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-aminoethyl)-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 83671857 InChI=1S/C7H8N4O2/c8-2-1-4-11-5-6(12)9-3-10-7(5)13-4/h3H,1-2,8H2,(H,9,10,12) BQFCYOBSCGMYGA-UHFFFAOYSA-N BQFCYOBSCGMYGA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6819490874826976 C1=NC2=C(C(=O)N1)N=C(O2)CCN 0.14378677049450395 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methyl-2-sulfanylpropyl)sulfanylpropan-1-ol 101445728 InChI=1S/C7H16OS2/c1-7(2,9)6-10-5-3-4-8/h8-9H,3-6H2,1-2H3 WYQKJGOQMYBHOS-UHFFFAOYSA-N WYQKJGOQMYBHOS UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6817725787175678 CC(C)(CSCCCO)S 0.1437495541894046 0.0 1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-(hydroxymethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 136321357 InChI=1S/C7H8N4O2/c8-7-10-5-4(6(13)11-7)3(2-12)1-9-5/h1,12H,2H2,(H4,8,9,10,11,13) VXLHSCARPLIDSK-UHFFFAOYSA-N VXLHSCARPLIDSK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6800829126574528 C1=C(C2=C(N1)N=C(NC2=O)N)CO 0.14339329353819538 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.01079190782097 1225.0 2-(hydroxyamino)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 144157639 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(3)6(12)10-7(9-5)11-13/h2,13H,1H3,(H3,8,9,10,11,12) IRAJZFIGYZHWAQ-UHFFFAOYSA-N IRAJZFIGYZHWAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5474018092474752 CC1=CNC2=C1C(=O)NC(=N2)NO 0.14329478619012806 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.200198949888325 1685.0 4-amino-N-prop-2-ynoxy-1H-pyrazole-5-carboxamide 130699978 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)6-5(8)4-9-10-6/h1,4H,3,8H2,(H,9,10)(H,11,12) WCDWZYCRSOEHFL-UHFFFAOYSA-N WCDWZYCRSOEHFL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.565382132545312 C#CCONC(=O)C1=C(C=NN1)N 0.14320650948275265 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.010791907820977 1225.0 2-(hydroxyamino)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 144157639 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(3)6(12)10-7(9-5)11-13/h2,13H,1H3,(H3,8,9,10,11,12) IRAJZFIGYZHWAQ-UHFFFAOYSA-N IRAJZFIGYZHWAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5474018092474752 CC1=CNC2=C1C(=O)NC(=N2)NO 0.14329478619012806 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.20019894988833 1685.0 4-amino-N-prop-2-ynoxy-1H-pyrazole-5-carboxamide 130699978 InChI=1S/C7H8N4O2/c1-2-3-13-11-7(12)6-5(8)4-9-10-6/h1,4H,3,8H2,(H,9,10)(H,11,12) WCDWZYCRSOEHFL-UHFFFAOYSA-N WCDWZYCRSOEHFL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.565382132545312 C#CCONC(=O)C1=C(C=NN1)N 0.14320650948275265 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-sulfanylethoxy)pentane-1-thiol 87697060 InChI=1S/C7H16OS2/c1-7(10)8-5-3-2-4-6-9/h7,9-10H,2-6H2,1H3 PXQDSEYZEIFZDX-UHFFFAOYSA-N PXQDSEYZEIFZDX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6789214195099289 CC(OCCCCCS)S 0.14314839644587662 0.0 2.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [methoxy-methyl-(3-sulfanylpropyl)silyl]methanol 58340330 InChI=1S/C6H16O2SSi/c1-8-10(2,6-7)5-3-4-9/h7,9H,3-6H2,1-2H3 HFRYJSWEXGEKDM-UHFFFAOYSA-N HFRYJSWEXGEKDM UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.6783966533578909 CO[Si](C)(CCCS)CO 0.1430377511914854 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid 96628972 InChI=1S/C7H8N4O2/c8-7-10-3-1-2-9-4(3)5(11-7)6(12)13/h9H,1-2H2,(H,12,13)(H2,8,10,11) XQXDQOKQPLZDSA-UHFFFAOYSA-N XQXDQOKQPLZDSA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6777239302241228 C1CNC2=C1N=C(N=C2C(=O)O)N 0.1428959096836413 0.0 -0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6-(hydroxymethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one 137287085 InChI=1S/C7H8N4O2/c8-7-10-5-4(6(13)11-7)1-3(2-12)9-5/h1,12H,2H2,(H4,8,9,10,11,13) JRZHOCCOBKOGBS-UHFFFAOYSA-N JRZHOCCOBKOGBS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6774503766486921 C1=C(NC2=C1C(=O)NC(=N2)N)CO 0.14283823179259286 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide 391123 InChI=1S/C7H8N4O2/c8-7(13)6-4-1-9-5(12)2-11(4)3-10-6/h3H,1-2H2,(H2,8,13)(H,9,12) BJLDFRKSDBEREC-UHFFFAOYSA-N BJLDFRKSDBEREC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6768130940497117 C1C2=C(N=CN2CC(=O)N1)C(=O)N 0.14270386280745648 0.0 -1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.197076220855152 1686.0 5-methyl-N-prop-2-ynoxy-1H-1,2,4-triazole-3-carboxamide 130882636 InChI=1S/C7H8N4O2/c1-3-4-13-11-7(12)6-8-5(2)9-10-6/h1H,4H2,2H3,(H,11,12)(H,8,9,10) SFMUOFSTIUZIJG-UHFFFAOYSA-N SFMUOFSTIUZIJG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5624311210654365 CC1=NC(=NN1)C(=O)NOCC#C 0.14257760746087628 0.0 0.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.197076220855157 1686.0 5-methyl-N-prop-2-ynoxy-1H-1,2,4-triazole-3-carboxamide 130882636 InChI=1S/C7H8N4O2/c1-3-4-13-11-7(12)6-8-5(2)9-10-6/h1H,4H2,2H3,(H,11,12)(H,8,9,10) SFMUOFSTIUZIJG-UHFFFAOYSA-N SFMUOFSTIUZIJG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5624311210654365 CC1=NC(=NN1)C(=O)NOCC#C 0.14257760746087628 0.0 0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(2-hydroxyethyl)-1H-purin-6-one 135408581 InChI=1S/C7H8N4O2/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13/h3-4,12H,1-2H2,(H,8,9,13) ABRQSAMTUHCYEW-UHFFFAOYSA-N ABRQSAMTUHCYEW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6745737158113829 C1=NC2=C(C(=O)N1)N=CN2CCO 0.1422316971125165 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-aminoethyl)-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 83671828 InChI=1S/C7H8N4O2/c8-2-1-4-10-6(12)5-7(11-4)13-3-9-5/h3H,1-2,8H2,(H,10,11,12) DHMTZRBIINKEPW-UHFFFAOYSA-N DHMTZRBIINKEPW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6732976998601775 C1=NC2=C(O1)N=C(NC2=O)CCN 0.1419626532555908 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-fluoro-3-methoxy-2-(methoxymethyl)thiolane 54237547 InChI=1S/C7H13FO2S/c1-9-3-6-7(10-2)5(8)4-11-6/h5-7H,3-4H2,1-2H3 QNQGSIZXFSZVHW-UHFFFAOYSA-N QNQGSIZXFSZVHW UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.6730085355840998 COCC1C(C(CS1)F)OC 0.1419016838985482 0.0 0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567947 1938.0 7-hydroxy-2,6-dimethyl-9H-purin-8-one 129637686 InChI=1S/C7H8N4O2/c1-3-5-6(9-4(2)8-3)10-7(12)11(5)13/h13H,1-2H3,(H,8,9,10,12) VKSTZPQQSPONSZ-UHFFFAOYSA-N VKSTZPQQSPONSZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.566073829690091 CC1=C2C(=NC(=N1)C)NC(=O)N2O 0.14182529668654142 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567952 1938.0 7-hydroxy-2,6-dimethyl-9H-purin-8-one 129637686 InChI=1S/C7H8N4O2/c1-3-5-6(9-4(2)8-3)10-7(12)11(5)13/h13H,1-2H3,(H,8,9,10,12) VKSTZPQQSPONSZ-UHFFFAOYSA-N VKSTZPQQSPONSZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.566073829690091 CC1=C2C(=NC(=N1)C)NC(=O)N2O 0.14182529668654142 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-sulfanylethoxy)pentane-1-thiol 87755428 InChI=1S/C7H16OS2/c9-6-3-1-2-4-8-5-7-10/h9-10H,1-7H2 RGISWZUUDDAJPU-UHFFFAOYSA-N RGISWZUUDDAJPU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6715453706545698 C(CCOCCS)CCS 0.14159318028181264 0.0 1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567947 1938.0 2,8-dimethyl-3,6-dihydropyrazolo[1,5-a][1,3,5]triazine-4,7-dione 135779223 InChI=1S/C7H8N4O2/c1-3-5-8-4(2)9-7(13)11(5)10-6(3)12/h1-2H3,(H,10,12)(H,8,9,13) POCYTMKJHMTTHE-UHFFFAOYSA-N POCYTMKJHMTTHE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5642343320480422 CC1=C2N=C(NC(=O)N2NC1=O)C 0.14143744452845908 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 N'-[(E)-1H-pyrrol-2-ylmethylideneamino]oxamide 135683324 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4+ FFZGXSCUFQJTOF-ONNFQVAWSA-N FFZGXSCUFQJTOF ONNFQVAWSA 2 C7H8N4O2 180.064726 1 5 0.48757915487017284 C1=CNC(=C1)/C=N/NC(=O)C(=O)N 0.14140221532552316 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]oxamide 137195030 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4- FFZGXSCUFQJTOF-WMZJFQQLSA-N FFZGXSCUFQJTOF WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.48757915487017284 C1=CNC(=C1)/C=N\NC(=O)C(=O)N 0.14140221532552316 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.487486611567952 1938.0 2,8-dimethyl-3,6-dihydropyrazolo[1,5-a][1,3,5]triazine-4,7-dione 135779223 InChI=1S/C7H8N4O2/c1-3-5-8-4(2)9-7(13)11(5)10-6(3)12/h1-2H3,(H,10,12)(H,8,9,13) POCYTMKJHMTTHE-UHFFFAOYSA-N POCYTMKJHMTTHE UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5642343320480422 CC1=C2N=C(NC(=O)N2NC1=O)C 0.14143744452845908 0.0 -1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 N'-[(E)-1H-pyrrol-2-ylmethylideneamino]oxamide 135683324 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4+ FFZGXSCUFQJTOF-ONNFQVAWSA-N FFZGXSCUFQJTOF ONNFQVAWSA 2 C7H8N4O2 180.064726 1 5 0.48757915487017284 C1=CNC(=C1)/C=N/NC(=O)C(=O)N 0.14140221532552316 0.0 -0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]oxamide 137195030 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-2-1-3-9-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4- FFZGXSCUFQJTOF-WMZJFQQLSA-N FFZGXSCUFQJTOF WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.48757915487017284 C1=CNC(=C1)/C=N\NC(=O)C(=O)N 0.14140221532552316 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 71.014_679.7 71.014:[C3H2O2+H]- 19.099050767536315 1455.0 2-[(5-formylfuran-2-yl)methylideneamino]guanidine 140931984 InChI=1S/C7H8N4O2/c8-7(9)11-10-3-5-1-2-6(4-12)13-5/h1-4H,(H4,8,9,11) RSXVSGNGAIZNGH-UHFFFAOYSA-N RSXVSGNGAIZNGH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47622262503695517 C1=C(OC(=C1)C=O)C=NN=C(N)N 0.14133156597392527 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(aminomethyl)-5-methyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one 83671851 InChI=1S/C7H8N4O2/c1-3-9-6(12)5-7(10-3)13-4(2-8)11-5/h2,8H2,1H3,(H,9,10,12) SBHAFDIQZTTWBL-UHFFFAOYSA-N SBHAFDIQZTTWBL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6695337028986996 CC1=NC2=C(C(=O)N1)N=C(O2)CN 0.14116902660929695 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydroxymethyl)-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one 83383721 InChI=1S/C7H8N4O2/c1-4-2-5(13)7-9-8-6(3-12)11(7)10-4/h2,10,12H,3H2,1H3 YSDZCLJSCIKMBX-UHFFFAOYSA-N YSDZCLJSCIKMBX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6694763900297772 CC1=CC(=O)C2=NN=C(N2N1)CO 0.14115694237532497 0.0 -0.6 @@ -1332,7 +1334,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one 136257904 InChI=1S/C7H8N4O2/c12-2-1-11-6-5(3-10-11)8-4-9-7(6)13/h3-4,12H,1-2H2,(H,8,9,13) JNMIVXXVNIVRGC-UHFFFAOYSA-N JNMIVXXVNIVRGC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6676000135688881 C1=NN(C2=C1N=CNC2=O)CCO 0.14076131443697099 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-sulfanylethoxy)pentane-2-thiol 139697636 InChI=1S/C7H16OS2/c1-7(10)3-2-4-8-5-6-9/h7,9-10H,2-6H2,1H3 DCNOPWIPGSVDGU-UHFFFAOYSA-N DCNOPWIPGSVDGU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6673634867423297 CC(CCCOCCS)S 0.14071144351676537 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethoxy-7,9-dihydropurin-8-one 141220650 InChI=1S/C7H8N4O2/c1-2-13-7-8-3-4-5(11-7)10-6(12)9-4/h3H,2H2,1H3,(H2,8,9,10,11,12) MADPIGNYLAWIND-UHFFFAOYSA-N MADPIGNYLAWIND UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6667068999665371 CCOC1=NC=C2C(=N1)NC(=O)N2 0.14057300430807151 0.0 -0.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.544124034106993 1324.0 3-(4-aminophenyl)oxatriazolidin-5-one 74433096 InChI=1S/C7H8N4O2/c8-5-1-3-6(4-2-5)11-9-7(12)13-10-11/h1-4,10H,8H2,(H,9,12) YMNHFHDKYOKSIB-UHFFFAOYSA-N YMNHFHDKYOKSIB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5390016051272102 C1=CC(=CC=C1N)N2NC(=O)ON2 0.1405237492631175 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.544124034106998 1324.0 3-(4-aminophenyl)oxatriazolidin-5-one 74433096 InChI=1S/C7H8N4O2/c8-5-1-3-6(4-2-5)11-9-7(12)13-10-11/h1-4,10H,8H2,(H,9,12) YMNHFHDKYOKSIB-UHFFFAOYSA-N YMNHFHDKYOKSIB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5390016051272102 C1=CC(=CC=C1N)N2NC(=O)ON2 0.1405237492631175 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-ethyl-3H-purine-2,6-dione 53668684 InChI=1S/C7H8N4O2/c1-2-11-3-8-5-4(11)6(12)10-7(13)9-5/h3H,2H2,1H3,(H2,9,10,12,13) SKOAJXWMCSRMSK-UHFFFAOYSA-N SKOAJXWMCSRMSK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6662739760191669 CCN1C=NC2=C1C(=O)NC(=O)N2 0.14048172368697429 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-bis(sulfanylmethyl)pentan-1-ol 19373302 InChI=1S/C7H16OS2/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3 SIFBLHJZWQKFEO-UHFFFAOYSA-N SIFBLHJZWQKFEO UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6658381591959404 CCCC(CO)(CS)CS 0.14038983311231243 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-7H-purin-6-one 141118371 InChI=1S/C7H8N4O2/c12-2-1-11-4-10-6-5(7(11)13)8-3-9-6/h3-4,12H,1-2H2,(H,8,9) LWUFSWXZTDKNBL-UHFFFAOYSA-N LWUFSWXZTDKNBL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6657676286006313 C1=NC2=C(N1)C(=O)N(C=N2)CCO 0.14037496196326818 0.0 -1.0 @@ -1347,8 +1349,8 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1H-imidazol-2-yl)-1,3-diazinane-2,4-dione 129930229 InChI=1S/C7H8N4O2/c12-6-4(3-10-7(13)11-6)5-8-1-2-9-5/h1-2,4H,3H2,(H,8,9)(H2,10,11,12,13) XVPVOOKWGRXERV-UHFFFAOYSA-N XVPVOOKWGRXERV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6614574427399394 C1C(C(=O)NC(=O)N1)C2=NC=CN2 0.13946617314528229 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-aminoacetyl)pyrimidine-5-carboxamide 54133786 InChI=1S/C7H8N4O2/c8-1-6(12)11-7(13)5-2-9-4-10-3-5/h2-4H,1,8H2,(H,11,12,13) NWFCVIXAEGQXRT-UHFFFAOYSA-N NWFCVIXAEGQXRT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6613635532324141 C1=C(C=NC=N1)C(=O)NC(=O)CN 0.1394463768447693 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-sulfanylbutylsulfanyl)propan-2-ol 118314235 InChI=1S/C7H16OS2/c1-7(2,8)10-6-4-3-5-9/h8-9H,3-6H2,1-2H3 JXOJRUUPAMRMNT-UHFFFAOYSA-N JXOJRUUPAMRMNT UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6601557527003289 CC(C)(O)SCCCCS 0.13919171598943894 0.0 1.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 N'-[(Z)-1H-pyrrol-3-ylmethylideneamino]oxamide 137179659 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-1-2-9-3-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4- VGRWVYPUXGQVDV-WMZJFQQLSA-N VGRWVYPUXGQVDV WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.47665139244515325 C1=CNC=C1/C=N\NC(=O)C(=O)N 0.13909813178517436 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 N'-[(E)-1H-pyrrol-3-ylmethylideneamino]oxamide 137261824 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-1-2-9-3-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4+ VGRWVYPUXGQVDV-ONNFQVAWSA-N VGRWVYPUXGQVDV ONNFQVAWSA 2 C7H8N4O2 180.064726 1 5 0.47665139244515325 C1=CNC=C1/C=N/NC(=O)C(=O)N 0.13909813178517436 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 N'-[(Z)-1H-pyrrol-3-ylmethylideneamino]oxamide 137179659 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-1-2-9-3-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4- VGRWVYPUXGQVDV-WMZJFQQLSA-N VGRWVYPUXGQVDV WMZJFQQLSA 2 C7H8N4O2 180.064726 1 5 0.47665139244515325 C1=CNC=C1/C=N\NC(=O)C(=O)N 0.13909813178517436 0.0 -0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 N'-[(E)-1H-pyrrol-3-ylmethylideneamino]oxamide 137261824 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-10-4-5-1-2-9-3-5/h1-4,9H,(H2,8,12)(H,11,13)/b10-4+ VGRWVYPUXGQVDV-ONNFQVAWSA-N VGRWVYPUXGQVDV ONNFQVAWSA 2 C7H8N4O2 180.064726 1 5 0.47665139244515325 C1=CNC=C1/C=N/NC(=O)C(=O)N 0.13909813178517436 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,5-bis(methylsulfanyl)pentan-1-ol 130124794 InChI=1S/C7H16OS2/c1-9-7(10-2)5-3-4-6-8/h7-8H,3-6H2,1-2H3 VVQWXEAYNVUXFD-UHFFFAOYSA-N VVQWXEAYNVUXFD UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6595054209318428 CSC(CCCCO)SC 0.13905459562890624 0.0 2.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethyl-7H-purine-2,6-dione 350737 InChI=1S/C7H8N4O2/c1-2-11-5-4(8-3-9-5)6(12)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,12,13) OTUCSVCIIQRSNG-UHFFFAOYSA-N OTUCSVCIIQRSNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6594726200101977 CCN1C2=C(C(=O)NC1=O)NC=N2 0.139047679660135 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethyl-3,7-dihydropurine-2,6-dione 15931307 InChI=1S/C7H8N4O2/c1-2-11-6(12)4-5(9-3-8-4)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,13) KKWIVMCCCHOXGV-UHFFFAOYSA-N KKWIVMCCCHOXGV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6594726200101977 CCN1C(=O)C2=C(NC1=O)N=CN2 0.139047679660135 0.0 0.1 @@ -1356,7 +1358,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(2-hydroxyethyl)-3H-purin-2-one 130131267 InChI=1S/C7H8N4O2/c12-2-1-11-4-9-5-3-8-7(13)10-6(5)11/h3-4,12H,1-2H2,(H,8,10,13) NHXQOXULFCOVFO-UHFFFAOYSA-N NHXQOXULFCOVFO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6593145372532065 C1=NC(=O)NC2=C1N=CN2CCO 0.13901434841955437 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-sulfanylethoxy)pentane-3-thiol 139697669 InChI=1S/C7H16OS2/c1-2-7(10)3-4-8-5-6-9/h7,9-10H,2-6H2,1H3 MRSPNWSXTYHDJJ-UHFFFAOYSA-N MRSPNWSXTYHDJJ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6588394665686593 CCC(CCOCCS)S 0.1389141812945571 0.0 2.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-imidazol-1-yl-1,3-diazinane-2,4-dione 129940049 InChI=1S/C7H8N4O2/c12-6-5(3-9-7(13)10-6)11-2-1-8-4-11/h1-2,4-5H,3H2,(H2,9,10,12,13) PRXNJLTULZDKCX-UHFFFAOYSA-N PRXNJLTULZDKCX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6582327058523357 C1C(C(=O)NC(=O)N1)N2C=CN=C2 0.1387862477501555 0.0 -1.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 2-hydrazinyl-2-oxo-N-pyridin-4-ylacetamide 130007864 InChI=1S/C7H8N4O2/c8-11-7(13)6(12)10-5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)(H,9,10,12) YETKTRQZBQFDQV-UHFFFAOYSA-N YETKTRQZBQFDQV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47305650283415845 C1=CN=CC=C1NC(=O)C(=O)NN 0.13834016087952036 0.0 -0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 2-hydrazinyl-2-oxo-N-pyridin-4-ylacetamide 130007864 InChI=1S/C7H8N4O2/c8-11-7(13)6(12)10-5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)(H,9,10,12) YETKTRQZBQFDQV-UHFFFAOYSA-N YETKTRQZBQFDQV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47305650283415845 C1=CN=CC=C1NC(=O)C(=O)NN 0.13834016087952036 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5,6-diamino-3-prop-2-ynyl-1H-pyrimidine-2,4-dione 10932030 InChI=1S/C7H8N4O2/c1-2-3-11-6(12)4(8)5(9)10-7(11)13/h1H,3,8-9H2,(H,10,13) XRDGFNFUJLSBAK-UHFFFAOYSA-N XRDGFNFUJLSBAK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6560057993226134 C#CCN1C(=O)C(=C(NC1=O)N)N 0.13831671167483955 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-oxo-3,4-dihydro-1H-imidazo[1,5-a]pyrimidine-8-carboxamide 361518 InChI=1S/C7H8N4O2/c8-6(13)5-7-10-4(12)1-2-11(7)3-9-5/h3H,1-2H2,(H2,8,13)(H,10,12) NIFCQJMXJDJZPB-UHFFFAOYSA-N NIFCQJMXJDJZPB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6559994096319277 C1CN2C=NC(=C2NC1=O)C(=O)N 0.13831536442912137 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methoxy-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one 59351835 InChI=1S/C7H8N4O2/c1-13-5-3-9-6-7(11-5)10-4(12)2-8-6/h3H,2H2,1H3,(H,8,9)(H,10,11,12) ZVEZKQJFQIQLDL-UHFFFAOYSA-N ZVEZKQJFQIQLDL UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6556796576540426 COC1=CN=C2C(=N1)NC(=O)CN2 0.1382479457535879 0.0 -0.3 @@ -1377,8 +1379,8 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-ethyl-3H-purine-2,6-dione 227475 InChI=1S/C7H8N4O2/c1-2-11-3-8-4-5(11)9-7(13)10-6(4)12/h3H,2H2,1H3,(H2,9,10,12,13) DGYYSFOHNFAMAB-UHFFFAOYSA-N DGYYSFOHNFAMAB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6495707004125556 CCN1C=NC2=C1NC(=O)NC2=O 0.13695989177864257 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethoxy-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one 135703349 InChI=1S/C7H8N4O2/c1-2-13-7-4-5(10-11-7)8-3-9-6(4)12/h3H,2H2,1H3,(H2,8,9,10,11,12) LEFYZFUCRZVPQN-UHFFFAOYSA-N LEFYZFUCRZVPQN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6491785716410585 CCOC1=C2C(=O)NC=NC2=NN1 0.136877212689094 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2Z)-2-[hydroxy(2H-tetrazol-5-yl)methylidene]cyclopentan-1-one 87924978 InChI=1S/C7H8N4O2/c12-5-3-1-2-4(5)6(13)7-8-10-11-9-7/h13H,1-3H2,(H,8,9,10,11)/b6-4- ZCRSENKLRBYNQE-XQRVVYSFSA-N ZCRSENKLRBYNQE XQRVVYSFSA 2 C7H8N4O2 180.064726 0 5 0.6490094439089144 C1C/C(=C(\C2=NNN=N2)/O)/C(=O)C1 0.13684155265104656 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959106 1633.0 1-(benzotriazol-1-yl)-N,N-dihydroxymethanamine 88335661 InChI=1S/C7H8N4O2/c12-11(13)5-10-7-4-2-1-3-6(7)8-9-10/h1-4,12-13H,5H2 IVDDPKWVFUIPGD-UHFFFAOYSA-N IVDDPKWVFUIPGD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5331779681728583 C1=CC=C2C(=C1)N=NN2CN(O)O 0.1367725369532501 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide 102790166 InChI=1S/C7H8N4O2/c1-2-3-9-4-5-10-7(6(8)12)11-13-5/h1,9H,3-4H2,(H2,8,12) GIMHVUAKOXEYTD-UHFFFAOYSA-N GIMHVUAKOXEYTD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.526544257976512 C#CCNCC1=NC(=NO1)C(=O)N 0.13672306805730183 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959111 1633.0 1-(benzotriazol-1-yl)-N,N-dihydroxymethanamine 88335661 InChI=1S/C7H8N4O2/c12-11(13)5-10-7-4-2-1-3-6(7)8-9-10/h1-4,12-13H,5H2 IVDDPKWVFUIPGD-UHFFFAOYSA-N IVDDPKWVFUIPGD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5331779681728583 C1=CC=C2C(=C1)N=NN2CN(O)O 0.1367725369532501 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 1456.0 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide 102790166 InChI=1S/C7H8N4O2/c1-2-3-9-4-5-10-7(6(8)12)11-13-5/h1,9H,3-4H2,(H2,8,12) GIMHVUAKOXEYTD-UHFFFAOYSA-N GIMHVUAKOXEYTD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.526544257976512 C#CCNCC1=NC(=NO1)C(=O)N 0.13672306805730183 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-amino-7-methyl-1,3-dihydroimidazo[1,2-a]pyrimidine-2,5-dione 136316534 InChI=1S/C7H8N4O2/c1-3-5(8)6(13)11-2-4(12)10-7(11)9-3/h2,8H2,1H3,(H,9,10,12) MZRHJNZOTHAPAA-UHFFFAOYSA-N MZRHJNZOTHAPAA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6469217254485766 CC1=C(C(=O)N2CC(=O)NC2=N1)N 0.13640136393223498 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-(2-sulfanylpropoxy)propane-1-thiol 134565695 InChI=1S/C7H16OS2/c1-6(10)4-8-7(2,3)5-9/h6,9-10H,4-5H2,1-3H3 UWHWYDWJUVFRDY-UHFFFAOYSA-N UWHWYDWJUVFRDY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6466374077735588 CC(COC(C)(C)CS)S 0.13634141646542888 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methyl-6,7-dihydro-1H-imidazo[4,5-e][1,4]diazepine-5,8-dione 14860059 InChI=1S/C7H8N4O2/c1-11-4(12)2-8-7(13)5-6(11)10-3-9-5/h3H,2H2,1H3,(H,8,13)(H,9,10) JIGPAFCOQQTZTQ-UHFFFAOYSA-N JIGPAFCOQQTZTQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6465951435923026 CN1C(=O)CNC(=O)C2=C1N=CN2 0.13633250519882267 0.0 -1.0 @@ -1386,15 +1388,15 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 9-(hydroxymethyl)-2-methyl-1H-purin-6-one 136490801 InChI=1S/C7H8N4O2/c1-4-9-6-5(7(13)10-4)8-2-11(6)3-12/h2,12H,3H2,1H3,(H,9,10,13) IFZQCLUREHKWRR-UHFFFAOYSA-N IFZQCLUREHKWRR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6460887120466122 CC1=NC2=C(C(=O)N1)N=CN2CO 0.1362257257371767 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA hydroxy-[[hydroxy(dimethyl)silyl]methoxy]-dimethylsilane 18720700 InChI=1S/C5H16O3Si2/c1-9(2,6)5-8-10(3,4)7/h6-7H,5H2,1-4H3 ZPPCOGDPACTDTC-UHFFFAOYSA-N ZPPCOGDPACTDTC UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.6459223865295456 C[Si](C)(CO[Si](C)(C)O)O 0.13619065653716045 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbaldehyde 136446930 InChI=1S/C7H8N4O2/c8-7-9-5-2-11(3-12)1-4(5)6(13)10-7/h3H,1-2H2,(H3,8,9,10,13) RZRCNTWHMLWSQM-UHFFFAOYSA-N RZRCNTWHMLWSQM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6458729433569621 C1C2=C(CN1C=O)N=C(NC2=O)N 0.13618023160333578 0.0 -2.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.035069287174466 1446.0 1H-2,1,3-benzoxadiazole-3-carbohydrazide 91149170 InChI=1S/C7H8N4O2/c8-9-7(12)11-6-4-2-1-3-5(6)10-13-11/h1-4,10H,8H2,(H,9,12) WROPEKCOMUMCPP-UHFFFAOYSA-N WROPEKCOMUMCPP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5231574094241174 C1=CC=C2C(=C1)NON2C(=O)NN 0.1360923527032778 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.03506928717447 1446.0 1H-2,1,3-benzoxadiazole-3-carbohydrazide 91149170 InChI=1S/C7H8N4O2/c8-9-7(12)11-6-4-2-1-3-5(6)10-13-11/h1-4,10H,8H2,(H,9,12) WROPEKCOMUMCPP-UHFFFAOYSA-N WROPEKCOMUMCPP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5231574094241174 C1=CC=C2C(=C1)NON2C(=O)NN 0.1360923527032778 0.0 1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-7aH-pyrazolo[3,4-b]pyrazin-5-one 73183712 InChI=1S/C7H8N4O2/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3-4,7,12H,1-2H2 MDOJJCYNZFQZJR-UHFFFAOYSA-N MDOJJCYNZFQZJR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6451535258373097 C1=NN(C2C1=NC(=O)C=N2)CCO 0.1360285447344966 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-6-methyl-3,7-dihydropyrimido[4,5-b][1,4]oxazin-4-one 12242320 InChI=1S/C7H8N4O2/c1-3-2-13-6-4(9-3)5(12)10-7(8)11-6/h2H2,1H3,(H3,8,10,11,12) OMSJWRBHYTYHHG-UHFFFAOYSA-N OMSJWRBHYTYHHG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6449318751636028 CC1=NC2=C(N=C(NC2=O)N)OC1 0.13598181040324633 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-pyrazol-4-yl)-1,3-diazinane-2,4-dione 138987766 InChI=1S/C7H8N4O2/c12-6-1-2-11(7(13)10-6)5-3-8-9-4-5/h3-4H,1-2H2,(H,8,9)(H,10,12,13) IMCRUYKFWKFYJO-UHFFFAOYSA-N IMCRUYKFWKFYJO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6447673651471023 C1CN(C(=O)NC1=O)C2=CNN=C2 0.13594712399568193 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(2-aminoethyl)-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one 136320734 InChI=1S/C7H8N4O2/c8-2-1-5-10-6(12)4-3-9-13-7(4)11-5/h3H,1-2,8H2,(H,10,11,12) CEEUSAMFDKECSY-UHFFFAOYSA-N CEEUSAMFDKECSY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6447013624811266 C1=NOC2=C1C(=O)NC(=N2)CCN 0.13593320754596613 0.0 -1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(methoxymethyl)-6-oxo-5H-pyrimidin-2-ylidene]cyanamide 137238938 InChI=1S/C7H8N4O2/c1-13-3-5-2-6(12)11-7(10-5)9-4-8/h2-3H2,1H3,(H,9,11,12) FWVKOGRPFVBHAX-UHFFFAOYSA-N FWVKOGRPFVBHAX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.643512395024114 COCC1=NC(=NC#N)NC(=O)C1 0.13568251758390756 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.035069287174466 1446.0 1H-2,1,3-benzoxadiazol-3-ylurea 89824620 InChI=1S/C7H8N4O2/c8-7(12)9-11-6-4-2-1-3-5(6)10-13-11/h1-4,10H,(H3,8,9,12) JIRDJKXOACIKKL-UHFFFAOYSA-N JIRDJKXOACIKKL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5206097456453768 C1=CC=C2C(=C1)NON2NC(=O)N 0.1355551859942451 0.0 1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 12.03506928717447 1446.0 1H-2,1,3-benzoxadiazol-3-ylurea 89824620 InChI=1S/C7H8N4O2/c8-7(12)9-11-6-4-2-1-3-5(6)10-13-11/h1-4,10H,(H3,8,9,12) JIRDJKXOACIKKL-UHFFFAOYSA-N JIRDJKXOACIKKL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5206097456453768 C1=CC=C2C(=C1)NON2NC(=O)N 0.1355551859942451 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-N-(4-cyano-5-methyl-1,3-oxazol-2-yl)acetamide 131605174 InChI=1S/C7H8N4O2/c1-4-5(2-8)10-7(13-4)11-6(12)3-9/h3,9H2,1H3,(H,10,11,12) TWABBWHCCZKEHO-UHFFFAOYSA-N TWABBWHCCZKEHO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6427835263034556 CC1=C(N=C(O1)NC(=O)CN)C#N 0.13552883795975149 0.0 -0.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.576178889378399 1119.0 1-(azidomethyl)-2H-pyridin-1-ium-1-carboxylate 145805990 InChI=1S/C7H8N4O2/c8-10-9-6-11(7(12)13)4-2-1-3-5-11/h1-4H,5-6H2 SXMKWRVLRHPSQG-UHFFFAOYSA-N SXMKWRVLRHPSQG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5046710311228823 C1C=CC=C[N+]1(CN=[N+]=[N-])C(=O)[O-] 0.13549653526523653 0.0 2.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.576178889378406 1119.0 1-(azidomethyl)-2H-pyridin-1-ium-1-carboxylate 145805990 InChI=1S/C7H8N4O2/c8-10-9-6-11(7(12)13)4-2-1-3-5-11/h1-4H,5-6H2 SXMKWRVLRHPSQG-UHFFFAOYSA-N SXMKWRVLRHPSQG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5046710311228823 C1C=CC=C[N+]1(CN=[N+]=[N-])C(=O)[O-] 0.13549653526523653 0.0 2.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-2,3-dihydro-1H-pteridine-4,7-dione 129930080 InChI=1S/C7H8N4O2/c1-11-4(12)2-8-5-6(11)9-3-10-7(5)13/h2,9H,3H2,1H3,(H,10,13) IZWLUSNEXRHMBQ-UHFFFAOYSA-N IZWLUSNEXRHMBQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6423513627293079 CN1C(=O)C=NC2=C1NCNC2=O 0.13543771766090126 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]cyanamide 136159832 InChI=1S/C7H8N4O2/c1-13-3-5-2-6(12)11-7(10-5)9-4-8/h2H,3H2,1H3,(H2,9,10,11,12) WYLNRUZRVHUFPB-UHFFFAOYSA-N WYLNRUZRVHUFPB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6421831619280238 COCC1=CC(=O)NC(=N1)NC#N 0.13540225306324266 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-imidazol-2-ylmethyl)imidazolidine-2,4-dione 129694681 InChI=1S/C7H8N4O2/c12-6-4-11(7(13)10-6)3-5-8-1-2-9-5/h1-2H,3-4H2,(H,8,9)(H,10,12,13) VRSDFYSNOAZESX-UHFFFAOYSA-N VRSDFYSNOAZESX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6417216968028456 C1C(=O)NC(=O)N1CC2=NC=CN2 0.13530495462665387 0.0 -1.2 @@ -1416,13 +1418,13 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one 135408778 InChI=1S/C7H8N4O2/c12-2-1-11-6-5(3-10-11)7(13)9-4-8-6/h3-4,12H,1-2H2,(H,8,9,13) XUYUXVGUZXUGLJ-UHFFFAOYSA-N XUYUXVGUZXUGLJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6371362964949113 C1=NN(C2=C1C(=O)NC=N2)CCO 0.13433813772814296 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-7,8-dihydropteridine-2,4-dione 57080834 InChI=1S/C7H8N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2,9H,3H2,1H3,(H,10,12,13) RZYMQRWIVYTUAF-UHFFFAOYSA-N RZYMQRWIVYTUAF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6370590028548175 CN1C2=C(C(=O)NC1=O)N=CCN2 0.1343218406128702 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl-hydroxy-[hydroxy(dimethyl)silyl]oxy-methylsilane 88450943 InChI=1S/C5H16O3Si2/c1-5-10(4,7)8-9(2,3)6/h6-7H,5H2,1-4H3 WSYLIUYXFAQQBX-UHFFFAOYSA-N WSYLIUYXFAQQBX UHFFFAOYSA 2 C5H16O3Si2 180.063797 0 5 0.6368984573170405 CC[Si](C)(O)O[Si](C)(C)O 0.13428799010288645 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.48712834008838 653.0 6-N-ethenyl-3-nitropyridine-2,6-diamine 145230391 InChI=1S/C7H8N4O2/c1-2-9-6-4-3-5(11(12)13)7(8)10-6/h2-4H,1H2,(H3,8,9,10) RJQNVGTYQXVNSH-UHFFFAOYSA-N RJQNVGTYQXVNSH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.45885850973279757 C=CNC1=NC(=C(C=C1)[N+](=O)[O-])N 0.13421669890012336 0.0 1.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 17.487128340088386 653.0 6-N-ethenyl-3-nitropyridine-2,6-diamine 145230391 InChI=1S/C7H8N4O2/c1-2-9-6-4-3-5(11(12)13)7(8)10-6/h2-4H,1H2,(H3,8,9,10) RJQNVGTYQXVNSH-UHFFFAOYSA-N RJQNVGTYQXVNSH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.45885850973279757 C=CNC1=NC(=C(C=C1)[N+](=O)[O-])N 0.13421669890012336 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2-hydroxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-one 130724478 InChI=1S/C7H8N4O2/c12-2-1-11-4-8-6-5(7(11)13)3-9-10-6/h3-4,12H,1-2H2,(H,9,10) CRCUMSVDKZMYKM-UHFFFAOYSA-N CRCUMSVDKZMYKM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6364607962043963 C1=NNC2=C1C(=O)N(C=N2)CCO 0.13419571066573602 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(methoxymethyl)-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one 137272900 InChI=1S/C7H8N4O2/c1-13-3-5-9-6-4(2-8-11-6)7(12)10-5/h2H,3H2,1H3,(H2,8,9,10,11,12) TZCLPIRPQYHIHM-UHFFFAOYSA-N TZCLPIRPQYHIHM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6358860185351204 COCC1=NC2=C(C=NN2)C(=O)N1 0.13407452064387881 0.0 -0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-ethylsulfanylpropylsulfanyl)ethanol 22572389 InChI=1S/C7H16OS2/c1-2-9-5-3-6-10-7-4-8/h8H,2-7H2,1H3 KGRCSSVJRYVOIX-UHFFFAOYSA-N KGRCSSVJRYVOIX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.635779579467866 CCSCCCSCCO 0.13405207830908303 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-ethylsulfanylethylsulfanyl)propan-1-ol 104626039 InChI=1S/C7H16OS2/c1-2-9-6-7-10-5-3-4-8/h8H,2-7H2,1H3 OWDUOIJWNWKXCH-UHFFFAOYSA-N OWDUOIJWNWKXCH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6350226026331024 CCSCCSCCCO 0.13389247217952344 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyrimidine-2-carboxamide 115635328 InChI=1S/C7H8N4O2/c8-5(12)4-11-7(13)6-9-2-1-3-10-6/h1-3H,4H2,(H2,8,12)(H,11,13) SLKXPPRTOAELCT-UHFFFAOYSA-N SLKXPPRTOAELCT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6345495255582212 C1=CN=C(N=C1)C(=O)NCC(=O)N 0.13379272540070855 0.0 -1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862552 1017.0 2-cyclopropyl-5-nitropyrimidin-4-amine 82409207 InChI=1S/C7H8N4O2/c8-6-5(11(12)13)3-9-7(10-6)4-1-2-4/h3-4H,1-2H2,(H2,8,9,10) BQAUGLPZNGDRKF-UHFFFAOYSA-N BQAUGLPZNGDRKF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4900850927990934 C1CC1C2=NC=C(C(=N2)N)[N+](=O)[O-] 0.1337576289346537 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862557 1017.0 2-cyclopropyl-5-nitropyrimidin-4-amine 82409207 InChI=1S/C7H8N4O2/c8-6-5(11(12)13)3-9-7(10-6)4-1-2-4/h3-4H,1-2H2,(H2,8,9,10) BQAUGLPZNGDRKF-UHFFFAOYSA-N BQAUGLPZNGDRKF UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4900850927990934 C1CC1C2=NC=C(C(=N2)N)[N+](=O)[O-] 0.1337576289346537 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-hydroxyethyl)-6H-pyrazolo[3,4-b]pyrazin-5-one 129919127 InChI=1S/C7H8N4O2/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3,12H,1-2,4H2 PYSRAQFOLYUKLO-UHFFFAOYSA-N PYSRAQFOLYUKLO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6339241906240536 C1C(=O)N=C2C=NN(C2=N1)CCO 0.13366087554224879 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanenitrile 131501684 InChI=1S/C7H8N4O2/c8-3-5(9)4-11-6(12)1-2-10-7(11)13/h1-2,5H,4,9H2,(H,10,13) TYVKKBLYXKNNBW-UHFFFAOYSA-N TYVKKBLYXKNNBW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6335375269045183 C1=CNC(=O)N(C1=O)CC(C#N)N 0.1335793487413191 0.0 -1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methoxyethylsulfanyl)ethoxyboronic acid 22420330 InChI=1S/C5H13BO4S/c1-9-2-4-11-5-3-10-6(7)8/h7-8H,2-5H2,1H3 YTCOMVFEXJNKPG-UHFFFAOYSA-N YTCOMVFEXJNKPG UHFFFAOYSA 2 C5H13BO4S 180.06276 0 5 0.633516937795149 B(O)(O)OCCSCCOC 0.13357500759386703 0.0 NA @@ -1431,7 +1433,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methoxy-7,8-dihydro-5H-pteridin-6-one 55252542 InChI=1S/C7H8N4O2/c1-13-7-9-2-4-6(11-7)8-3-5(12)10-4/h2H,3H2,1H3,(H,10,12)(H,8,9,11) PUGZQNNDLYSPSG-UHFFFAOYSA-N PUGZQNNDLYSPSG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.633041311347626 COC1=NC=C2C(=N1)NCC(=O)N2 0.13347472328803484 0.0 -0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-methylsulfanylbutylsulfanyl)ethanol 91694280 InChI=1S/C7H16OS2/c1-9-5-2-3-6-10-7-4-8/h8H,2-7H2,1H3 IVYDNZZDOXUHHP-UHFFFAOYSA-N IVYDNZZDOXUHHP UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6330263468288416 CSCCCCSCCO 0.13347156806740693 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(methyldisulfanyl)hexan-1-ol 58856644 InChI=1S/C7H16OS2/c1-9-10-7-5-3-2-4-6-8/h8H,2-7H2,1H3 HHEABJVVAXJPJA-UHFFFAOYSA-N HHEABJVVAXJPJA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6330069513488665 CSSCCCCCCO 0.13346747859287136 0.0 1.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959106 1633.0 amino(benzotriazol-1-yl)methanediol 67645848 InChI=1S/C7H8N4O2/c8-7(12,13)11-6-4-2-1-3-5(6)9-10-11/h1-4,12-13H,8H2 DRRAJFNRRUPCOD-UHFFFAOYSA-N DRRAJFNRRUPCOD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5170993087867841 C1=CC=C2C(=C1)N=NN2C(N)(O)O 0.13338240336492202 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 11.366432723959111 1633.0 amino(benzotriazol-1-yl)methanediol 67645848 InChI=1S/C7H8N4O2/c8-7(12,13)11-6-4-2-1-3-5(6)9-10-11/h1-4,12-13H,8H2 DRRAJFNRRUPCOD-UHFFFAOYSA-N DRRAJFNRRUPCOD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5170993087867841 C1=CC=C2C(=C1)N=NN2C(N)(O)O 0.13338240336492205 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methylsulfanylpropylsulfanyl)propan-1-ol 18546538 InChI=1S/C7H16OS2/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3 PWQNFXHFLCVNGZ-UHFFFAOYSA-N PWQNFXHFLCVNGZ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6323236367153662 CSCCCSCCCO 0.13332340390139355 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-2,4-dihydro-1H-pyrimido[2,1-c][1,2,4]triazine-3,6-dione 4049729 InChI=1S/C7H8N4O2/c1-4-2-6(13)11-3-5(12)9-10-7(11)8-4/h2H,3H2,1H3,(H,8,10)(H,9,12) IIDKSBNAGASKIR-UHFFFAOYSA-N IIDKSBNAGASKIR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6321981574089094 CC1=CC(=O)N2CC(=O)NNC2=N1 0.13329694699343592 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5S)-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione 191043 InChI=1S/C7H8N4O2/c12-6-5(10-7(13)11-6)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H2,10,11,12,13)/t5-/m0/s1 BLKGOXMBLUVZLQ-YFKPBYRVSA-N BLKGOXMBLUVZLQ YFKPBYRVSA 2 C7H8N4O2 180.064726 0 5 0.6315228780949623 C1=C(NC=N1)C[C@H]2C(=O)NC(=O)N2 0.1331545665232272 0.0 -0.9 @@ -1442,11 +1444,11 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-4H-pyrazolo[4,3-d]pyrimidine-5,7-dione 124172475 InChI=1S/C7H8N4O2/c1-2-11-3-4-5(10-11)6(12)9-7(13)8-4/h3H,2H2,1H3,(H2,8,9,12,13) WKCGHCDHVCMSKZ-UHFFFAOYSA-N WKCGHCDHVCMSKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.631313561861501 CCN1C=C2C(=N1)C(=O)NC(=O)N2 0.13311043286900887 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(5-amino-2,4-dioxopyrimidin-1-yl)propanenitrile 131501680 InChI=1S/C7H8N4O2/c8-2-1-3-11-4-5(9)6(12)10-7(11)13/h4H,1,3,9H2,(H,10,12,13) HRLPCRNAUGXXIH-UHFFFAOYSA-N HRLPCRNAUGXXIH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6311443838178952 C1=C(C(=O)NC(=O)N1CCC#N)N 0.13307476222295161 0.0 -1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(hydroxymethyl)-6-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 137219457 InChI=1S/C7H8N4O2/c1-4-2-11-7(9-6(4)13)8-5(3-12)10-11/h2,12H,3H2,1H3,(H,8,9,10,13) XDGSSWPWDIQQEW-UHFFFAOYSA-N XDGSSWPWDIQQEW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6309520223343276 CC1=CN2C(=NC(=N2)CO)NC1=O 0.13303420342318575 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.311240560902961 1650.0 1-hydroxy-4-oxido-5-phenyl-2,5-dihydrotetrazol-4-ium 136406116 InChI=1S/C7H8N4O2/c12-10-7(11(13)9-8-10)6-4-2-1-3-5-6/h1-5,7-8,12H BJJLSAJELCNXHO-UHFFFAOYSA-N BJJLSAJELCNXHO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.514957835850156 C1=CC=C(C=C1)C2N(NN=[N+]2[O-])O 0.13281262615612824 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.311240560902966 1650.0 1-hydroxy-4-oxido-5-phenyl-2,5-dihydrotetrazol-4-ium 136406116 InChI=1S/C7H8N4O2/c12-10-7(11(13)9-8-10)6-4-2-1-3-5-6/h1-5,7-8,12H BJJLSAJELCNXHO-UHFFFAOYSA-N BJJLSAJELCNXHO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.514957835850156 C1=CC=C(C=C1)C2N(NN=[N+]2[O-])O 0.13281262615612827 0.0 1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-3,8-dihydro-2H-pteridine-4,7-dione 88472238 InChI=1S/C7H8N4O2/c1-11-3-9-7(13)5-6(11)10-4(12)2-8-5/h2H,3H2,1H3,(H,9,13)(H,10,12) YZNPACAHHMLKFP-UHFFFAOYSA-N YZNPACAHHMLKFP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6298002048405561 CN1CNC(=O)C2=C1NC(=O)C=N2 0.13279134641132315 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydroxymethyl)-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 136072570 InChI=1S/C7H8N4O2/c1-11-6-5(4(2-12)10-11)7(13)9-3-8-6/h3,12H,2H2,1H3,(H,8,9,13) WVBOGVTUZWACBM-UHFFFAOYSA-N WVBOGVTUZWACBM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6295967686120044 CN1C2=C(C(=N1)CO)C(=O)NC=N2 0.1327484525372174 0.0 -1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(hydroxymethyl)-1-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one 135746917 InChI=1S/C7H8N4O2/c1-11-6-5(4(2-12)10-11)8-3-9-7(6)13/h3,12H,2H2,1H3,(H,8,9,13) VHBIBRMFSWQNQQ-UHFFFAOYSA-N VHBIBRMFSWQNQQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6288172807316318 CN1C2=C(C(=N1)CO)N=CNC2=O 0.1325841000261346 0.0 -1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.014460882993284 613.0 2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine 139887311 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-1-3-9-4-2-6/h1-5H,8H2,(H,9,10) HJOIGVFNQVMIML-UHFFFAOYSA-N HJOIGVFNQVMIML UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4456541079619468 C1=CN=CC=C1NC(=C[N+](=O)[O-])N 0.13256245410519985 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 18.01446088299329 613.0 2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine 139887311 InChI=1S/C7H8N4O2/c8-7(5-11(12)13)10-6-1-3-9-4-2-6/h1-5H,8H2,(H,9,10) HJOIGVFNQVMIML-UHFFFAOYSA-N HJOIGVFNQVMIML UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4456541079619468 C1=CN=CC=C1NC(=C[N+](=O)[O-])N 0.13256245410519987 0.0 0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-2,7-dione 129732867 InChI=1S/C7H8N4O2/c8-5-3-1-2-4(12)9-6(3)11-7(13)10-5/h1-2H2,(H4,8,9,10,11,12,13) RJYIFCBHVGNEOX-UHFFFAOYSA-N RJYIFCBHVGNEOX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6286955745678521 C1CC(=O)NC2=NC(=O)NC(=C21)N 0.132558438673168 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl 5-cyano-2-oxo-1,3-dihydroimidazole-4-carboximidate 136642562 InChI=1S/C7H8N4O2/c1-2-13-6(9)5-4(3-8)10-7(12)11-5/h9H,2H2,1H3,(H2,10,11,12) AJVQISSPYLLCTJ-UHFFFAOYSA-N AJVQISSPYLLCTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6284251992993025 CCOC(=N)C1=C(NC(=O)N1)C#N 0.13250143091789723 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-[amino-(2-oxocyclopropyl)amino]-1H-pyrimidin-6-one 57026021 InChI=1S/C7H8N4O2/c8-11(4-1-6(4)12)5-2-9-3-10-7(5)13/h2-4H,1,8H2,(H,9,10,13) UIURRORFXDSTJF-UHFFFAOYSA-N UIURRORFXDSTJF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6283919817208771 C1C(C1=O)N(C2=CN=CNC2=O)N 0.13249442709838474 0.0 -1.0 @@ -1475,7 +1477,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-1-(3-methylsulfanylpropylsulfanyl)propan-2-ol 131167651 InChI=1S/C7H16OS2/c1-7(8)6-10-5-3-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1 GESWYRBRLMMOHY-ZETCQYMHSA-N GESWYRBRLMMOHY ZETCQYMHSA 2 C7H16OS2 180.064257 0 5 0.6226437727954689 C[C@@H](CSCCCSC)O 0.13128243574494944 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[(2-oxo-1,3-dihydroimidazol-4-yl)methyl]acetamide 127014936 InChI=1S/C7H8N4O2/c8-2-1-6(12)9-3-5-4-10-7(13)11-5/h4H,1,3H2,(H,9,12)(H2,10,11,13) RDJUBXMXSSHPDH-UHFFFAOYSA-N RDJUBXMXSSHPDH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6226401757968866 C1=C(NC(=O)N1)CNC(=O)CC#N 0.13128167732937396 0.0 -1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6-methoxypurin-9-yl)methanol 86115042 InChI=1S/C7H8N4O2/c1-13-7-5-6(8-2-9-7)11(4-12)3-10-5/h2-3,12H,4H2,1H3 OIPPXJRKUHPTHH-UHFFFAOYSA-N OIPPXJRKUHPTHH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6222728144933054 COC1=NC=NC2=C1N=CN2CO 0.1312042203807305 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 10.762917389232689 1834.0 NA 100990329 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12-13H,(H2,8,9)/q+1 ODVGQWSNZOTLSV-UHFFFAOYSA-N ODVGQWSNZOTLSV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.512733424242891 C1=CC=C2C(=C1)N(N=C([N+]2O)N)O 0.13116878085591172 0.0 2.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H4N3O2]-H- 10.762917389232692 1834.0 NA 100990329 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12-13H,(H2,8,9)/q+1 ODVGQWSNZOTLSV-UHFFFAOYSA-N ODVGQWSNZOTLSV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.512733424242891 C1=CC=C2C(=C1)N(N=C([N+]2O)N)O 0.13116878085591172 0.0 2.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-ethyl-3,7-dihydropurine-2,6-dione 54081333 InChI=1S/C7H8N4O2/c1-2-3-8-4-5(9-3)10-7(13)11-6(4)12/h2H2,1H3,(H3,8,9,10,11,12,13) MNIKDKWDJXTNON-UHFFFAOYSA-N MNIKDKWDJXTNON UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6220256996390383 CCC1=NC2=C(N1)C(=O)NC(=O)N2 0.13115211700895618 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione 136301520 InChI=1S/C7H8N4O2/c8-7-10-5-3(6(13)11-7)1-2-4(12)9-5/h1-2H2,(H4,8,9,10,11,12,13) IGONLDGWBIRBBX-UHFFFAOYSA-N IGONLDGWBIRBBX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6219224906818975 C1CC(=O)NC2=C1C(=O)NC(=N2)N 0.13113035573248297 0.0 -1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-propan-2-ylsulfanylethylsulfanyl)ethanol 126973529 InChI=1S/C7H16OS2/c1-7(2)10-6-5-9-4-3-8/h7-8H,3-6H2,1-2H3 UUYAYVRUFKSLJM-UHFFFAOYSA-N UUYAYVRUFKSLJM UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6218989388931189 CC(C)SCCSCCO 0.1311253899136117 0.0 1.6 @@ -1487,7 +1489,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,3-dihydropyrazino[2,3-b][1,4]oxazine-4-carboxamide 67171525 InChI=1S/C7H8N4O2/c8-7(12)11-3-4-13-6-5(11)9-1-2-10-6/h1-2H,3-4H2,(H2,8,12) TZQWUZDYTPSCGP-UHFFFAOYSA-N TZQWUZDYTPSCGP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6201871244631688 C1COC2=NC=CN=C2N1C(=O)N 0.13076445934989914 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-([1,2]oxazolo[5,4-d]pyrimidin-4-ylamino)ethanol 130608923 InChI=1S/C7H8N4O2/c12-2-1-8-6-5-3-11-13-7(5)10-4-9-6/h3-4,12H,1-2H2,(H,8,9,10) XZPRYOZZYDRABV-UHFFFAOYSA-N XZPRYOZZYDRABV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6198963831464734 C1=NOC2=NC=NC(=C21)NCCO 0.13070315747891742 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1H-imidazol-2-ylamino)pyrrolidine-2,5-dione 63563868 InChI=1S/C7H8N4O2/c12-5-3-4(6(13)11-5)10-7-8-1-2-9-7/h1-2,4H,3H2,(H2,8,9,10)(H,11,12,13) CYRYTONKLVUKMZ-UHFFFAOYSA-N CYRYTONKLVUKMZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6197650920608329 C1C(C(=O)NC1=O)NC2=NC=CN2 0.13067547517602196 0.0 -0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.93860878029479 1058.0 1-methyl-4-nitro-N-prop-2-ynylpyrazol-3-amine 103079866 InChI=1S/C7H8N4O2/c1-3-4-8-7-6(11(12)13)5-10(2)9-7/h1,5H,4H2,2H3,(H,8,9) XCNFBKKSEWYTLH-UHFFFAOYSA-N XCNFBKKSEWYTLH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47791449086055554 CN1C=C(C(=N1)NCC#C)[N+](=O)[O-] 0.1306315458481384 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.938608780294796 1058.0 1-methyl-4-nitro-N-prop-2-ynylpyrazol-3-amine 103079866 InChI=1S/C7H8N4O2/c1-3-4-8-7-6(11(12)13)5-10(2)9-7/h1,5H,4H2,2H3,(H,8,9) XCNFBKKSEWYTLH-UHFFFAOYSA-N XCNFBKKSEWYTLH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47791449086055554 CN1C=C(C(=N1)NCC#C)[N+](=O)[O-] 0.1306315458481384 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(hydroxymethyl)-5-methyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 125268082 InChI=1S/C7H8N4O2/c1-4-2-6(13)11-7(8-4)9-5(3-12)10-11/h12H,2-3H2,1H3 CYKZZSFJVCWECT-UHFFFAOYSA-N CYKZZSFJVCWECT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.61904418082746 CC1=NC2=NC(=NN2C(=O)C1)CO 0.13052347336245182 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxa-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-one 138976721 InChI=1S/C7H8N4O2/c12-5-4-1-2-13-6(4)11-7(10-5)8-3-9-11/h3-4,6H,1-2H2,(H,8,9,10,12) HLQFTGPOADVHPI-UHFFFAOYSA-N HLQFTGPOADVHPI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6189748953994755 C1COC2C1C(=O)NC3=NC=NN23 0.13050886475293083 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-methyl-8-methylidene-7,9-dihydro-3H-purine-2,6-dione 90749597 InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h8-9H,1H2,2H3,(H,10,13) HFLNWPJJNBUFFQ-UHFFFAOYSA-N HFLNWPJJNBUFFQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6184620764417207 CN1C(=O)C2=C(NC(=C)N2)NC1=O 0.13040073852600662 0.0 -0.1 @@ -1496,28 +1498,28 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4-methoxy-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)methanamine 82600478 InChI=1S/C7H8N4O2/c1-12-7-5-4(2-8)13-11-6(5)9-3-10-7/h3H,2,8H2,1H3 APPRRGDKUYDWOP-UHFFFAOYSA-N APPRRGDKUYDWOP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6181697063038645 COC1=NC=NC2=NOC(=C21)CN 0.1303390932233249 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(2-methylsulfanylethylsulfanyl)butan-2-ol 131212606 InChI=1S/C7H16OS2/c1-7(8)3-4-10-6-5-9-2/h7-8H,3-6H2,1-2H3 GMLDVZRKNIEZBK-UHFFFAOYSA-N GMLDVZRKNIEZBK UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6180931054199136 CC(CCSCCSC)O 0.13032294217345552 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methyl-2,4-dihydro-1H-pyrimido[6,1-c][1,2,4]triazine-3,6-dione 129791967 InChI=1S/C7H8N4O2/c1-4-2-5-9-10-6(12)3-11(5)7(13)8-4/h2,9H,3H2,1H3,(H,10,12) HIQBRCIJZMPYDN-UHFFFAOYSA-N HIQBRCIJZMPYDN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6180017148950534 CC1=NC(=O)N2CC(=O)NNC2=C1 0.1303036727753954 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862552 1017.0 6-cyclopropyl-5-nitropyrimidin-4-amine 65644713 InChI=1S/C7H8N4O2/c8-7-6(11(12)13)5(4-1-2-4)9-3-10-7/h3-4H,1-2H2,(H2,8,9,10) NKHCFCBUZCUWBZ-UHFFFAOYSA-N NKHCFCBUZCUWBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4729525323978037 C1CC1C2=C(C(=NC=N2)N)[N+](=O)[O-] 0.13014528370885856 0.0 0.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 5-(1-aminobut-3-ynyl)-1,2,4-oxadiazole-3-carboxamide 102790170 InChI=1S/C7H8N4O2/c1-2-3-4(8)7-10-6(5(9)12)11-13-7/h1,4H,3,8H2,(H2,9,12) BGIBEQQVZOWOMV-UHFFFAOYSA-N BGIBEQQVZOWOMV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4950017442945527 C#CCC(C1=NC(=NO1)C(=O)N)N 0.130072430555389 0.0 -1.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 14.199950965862557 1017.0 6-cyclopropyl-5-nitropyrimidin-4-amine 65644713 InChI=1S/C7H8N4O2/c8-7-6(11(12)13)5(4-1-2-4)9-3-10-7/h3-4H,1-2H2,(H2,8,9,10) NKHCFCBUZCUWBZ-UHFFFAOYSA-N NKHCFCBUZCUWBZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4729525323978037 C1CC1C2=C(C(=NC=N2)N)[N+](=O)[O-] 0.13014528370885856 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 1456.0 5-(1-aminobut-3-ynyl)-1,2,4-oxadiazole-3-carboxamide 102790170 InChI=1S/C7H8N4O2/c1-2-3-4(8)7-10-6(5(9)12)11-13-7/h1,4H,3,8H2,(H2,9,12) BGIBEQQVZOWOMV-UHFFFAOYSA-N BGIBEQQVZOWOMV UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4950017442945527 C#CCC(C1=NC(=NO1)C(=O)N)N 0.13007243055538903 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2R)-1-(2-methylsulfanylethylsulfanyl)butan-2-ol 130624320 InChI=1S/C7H16OS2/c1-3-7(8)6-10-5-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1 GBTJVDFYYRYEIN-SSDOTTSWSA-N GBTJVDFYYRYEIN SSDOTTSWSA 2 C7H16OS2 180.064257 0 5 0.616801765446412 CC[C@H](CSCCSC)O 0.13005066729574338 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (2S)-1-(2-methylsulfanylethylsulfanyl)butan-2-ol 130640872 InChI=1S/C7H16OS2/c1-3-7(8)6-10-5-4-9-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1 GBTJVDFYYRYEIN-ZETCQYMHSA-N GBTJVDFYYRYEIN ZETCQYMHSA 2 C7H16OS2 180.064257 0 5 0.616801765446412 CC[C@@H](CSCCSC)O 0.13005066729574338 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-methylsulfanylethylsulfanyl)butan-2-ol 131072908 InChI=1S/C7H16OS2/c1-3-7(8)6-10-5-4-9-2/h7-8H,3-6H2,1-2H3 GBTJVDFYYRYEIN-UHFFFAOYSA-N GBTJVDFYYRYEIN UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.616801765446412 CCC(CSCCSC)O 0.13005066729574338 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(5-oxo-1,4-dihydroimidazol-2-yl)propanamide 133664351 InChI=1S/C7H8N4O2/c1-4(2-8)6(13)11-7-9-3-5(12)10-7/h4H,3H2,1H3,(H2,9,10,11,12,13) FAVBLAWWLUZJKQ-UHFFFAOYSA-N FAVBLAWWLUZJKQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6165708514597202 CC(C#N)C(=O)NC1=NCC(=O)N1 0.13000197982476078 0.0 -0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5-dihydro-1H-pyridazin-6-one 56766723 InChI=1S/C7H8N4O2/c1-4-8-11-7(13-4)5-2-3-6(12)10-9-5/h2-3H2,1H3,(H,10,12) ACDZEWIFAJQNEP-UHFFFAOYSA-N ACDZEWIFAJQNEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.616480550882675 CC1=NN=C(O1)C2=NNC(=O)CC2 0.12998294023868984 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 5-(2-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 106527830 InChI=1S/C7H8N4O2/c1-4(3-8)2-5-10-7(6(9)12)11-13-5/h4H,2H2,1H3,(H2,9,12) RSQXMHMTXDEYIH-UHFFFAOYSA-N RSQXMHMTXDEYIH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4945305317810487 CC(CC1=NC(=NO1)C(=O)N)C#N 0.12997307691334012 0.0 -0.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 1456.0 5-(2-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 106527830 InChI=1S/C7H8N4O2/c1-4(3-8)2-5-10-7(6(9)12)11-13-5/h4H,2H2,1H3,(H2,9,12) RSQXMHMTXDEYIH-UHFFFAOYSA-N RSQXMHMTXDEYIH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4945305317810487 CC(CC1=NC(=NO1)C(=O)N)C#N 0.12997307691334012 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1H-pyrazol-4-ylamino)pyrrolidine-2,5-dione 43637910 InChI=1S/C7H8N4O2/c12-6-1-5(7(13)11-6)10-4-2-8-9-3-4/h2-3,5,10H,1H2,(H,8,9)(H,11,12,13) ZKPPYNDXPGUONU-UHFFFAOYSA-N ZKPPYNDXPGUONU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6159446220107214 C1C(C(=O)NC1=O)NC2=CNN=C2 0.12986994136072755 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-ethylimidazo[1,2-a][1,3,5]triazine-2,4-dione 145236982 InChI=1S/C7H8N4O2/c1-2-10-3-4-11-6(10)8-5(12)9-7(11)13/h3-4H,2H2,1H3,(H,9,12,13) LRTWYWUDORNOJK-UHFFFAOYSA-N LRTWYWUDORNOJK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.615723670052516 CCN1C=CN2C1=NC(=O)NC2=O 0.1298233543513922 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-bis(ethylsulfanyl)propan-2-ol 59266773 InChI=1S/C7H16OS2/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3 ARXLDZDVKAODES-UHFFFAOYSA-N ARXLDZDVKAODES UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6154429691285414 CCSCC(CSCC)O 0.12976416946490435 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl)-2-hydroxyacetonitrile 131467943 InChI=1S/C7H8N4O2/c8-3-5(12)7-9-6-4-13-2-1-11(6)10-7/h5,12H,1-2,4H2 WKLFZPJCSOHCEG-UHFFFAOYSA-N WKLFZPJCSOHCEG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6153750313448325 C1COCC2=NC(=NN21)C(C#N)O 0.12974984500184203 0.0 -1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(1H-pyrazole-5-carbonyl)imidazolidin-2-one 67153569 InChI=1S/C7H8N4O2/c12-6(5-1-2-9-10-5)11-4-3-8-7(11)13/h1-2H,3-4H2,(H,8,13)(H,9,10) ZAJWDEQPKCMSBS-UHFFFAOYSA-N ZAJWDEQPKCMSBS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6151627679829701 C1CN(C(=O)N1)C(=O)C2=CC=NN2 0.12970508995508453 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-sulfanyloxyheptane-1-thiol 141117281 InChI=1S/C7H16OS2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-7H2 VCWMQNCMHOREFO-UHFFFAOYSA-N VCWMQNCMHOREFO UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6149959346935137 C(CCCOS)CCCS 0.12966991369289396 0.0 2.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232689 1834.0 1,4-dihydroxy-1,2,4-benzotriazin-3-amine 23820683 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12-13H,(H2,8,9) IOCLAGHYLDAVBK-UHFFFAOYSA-N IOCLAGHYLDAVBK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5051474786106829 C1=CC=C2C(=C1)N(C(=NN2O)N)O 0.12956930863192437 0.0 2.1 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232692 1834.0 1,4-dihydroxy-1,2,4-benzotriazin-3-amine 23820683 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12-13H,(H2,8,9) IOCLAGHYLDAVBK-UHFFFAOYSA-N IOCLAGHYLDAVBK UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.5051474786106829 C1=CC=C2C(=C1)N(C(=NN2O)N)O 0.12956930863192437 0.0 2.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[(4-cyano-5-methyl-1,3-oxazol-2-yl)amino]acetamide 131605173 InChI=1S/C7H8N4O2/c1-4-5(2-8)11-7(13-4)10-3-6(9)12/h3H2,1H3,(H2,9,12)(H,10,11) MHSGJEICOYEOLE-UHFFFAOYSA-N MHSGJEICOYEOLE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6139480972730479 CC1=C(N=C(O1)NCC(=O)N)C#N 0.12944898054486642 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(triazol-1-ylmethyl)pyrrolidine-2,5-dione 129939945 InChI=1S/C7H8N4O2/c12-6-3-5(7(13)9-6)4-11-2-1-8-10-11/h1-2,5H,3-4H2,(H,9,12,13) UJARGTDTNVEXCI-UHFFFAOYSA-N UJARGTDTNVEXCI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6138246019041802 C1C(C(=O)NC1=O)CN2C=CN=N2 0.12942294194376489 0.0 -1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,8-dimethyl-7H-purine-2,6-dione 17995918 InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)11(2)7(13)10-6(4)12/h1-2H3,(H,8,9)(H,10,12,13) PMVNCSJILAJACU-UHFFFAOYSA-N PMVNCSJILAJACU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6137400534932457 CC1=NC2=C(N1)C(=O)NC(=O)N2C 0.12940511518340717 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,8-dimethyl-3,7-dihydropurine-2,6-dione 20248995 InChI=1S/C7H8N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h1-2H3,(H,8,9)(H,10,13) WCHVJOYEIMQTQK-UHFFFAOYSA-N WCHVJOYEIMQTQK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6137400534932457 CC1=NC2=C(N1)C(=O)N(C(=O)N2)C 0.12940511518340717 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]prop-2-ynamide 137266600 InChI=1S/C7H8N4O2/c1-2-6(12)8-4-3-5-9-7(13)11-10-5/h1H,3-4H2,(H,8,12)(H2,9,10,11,13) PUIVQORDCKRESP-UHFFFAOYSA-N PUIVQORDCKRESP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6135084159443871 C#CC(=O)NCCC1=NNC(=O)N1 0.12935627515167022 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(hydroxymethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 15672774 InChI=1S/C7H8N4O2/c1-4-8-7-9-5(3-12)2-6(13)11(7)10-4/h2,12H,3H2,1H3,(H,8,9,10) AYVGWSJOFCFOKC-UHFFFAOYSA-N AYVGWSJOFCFOKC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6134901241416757 CC1=NC2=NC(=CC(=O)N2N1)CO 0.12935241838393394 0.0 -1.8 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087807 1456.0 5-(3-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 106527840 InChI=1S/C7H8N4O2/c8-4-2-1-3-5-10-7(6(9)12)11-13-5/h1-3H2,(H2,9,12) LKMCOMABZIBFAX-UHFFFAOYSA-N LKMCOMABZIBFAX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49122632463039506 C(CC#N)CC1=NC(=NO1)C(=O)N 0.12927639546899491 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.996148862087813 1456.0 5-(3-cyanopropyl)-1,2,4-oxadiazole-3-carboxamide 106527840 InChI=1S/C7H8N4O2/c8-4-2-1-3-5-10-7(6(9)12)11-13-5/h1-3H2,(H2,9,12) LKMCOMABZIBFAX-UHFFFAOYSA-N LKMCOMABZIBFAX UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49122632463039506 C(CC#N)CC1=NC(=NO1)C(=O)N 0.12927639546899494 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-1,4,6,7-tetrahydropyridazino[3,4-d]pyridazine-5,8-dione 12637552 InChI=1S/C7H8N4O2/c1-3-2-4-5(9-8-3)7(13)11-10-6(4)12/h9H,2H2,1H3,(H,10,12)(H,11,13) KKEKLNQUGGILED-UHFFFAOYSA-N KKEKLNQUGGILED UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.613086088380622 CC1=NNC2=C(C1)C(=O)NNC2=O 0.1292672287439556 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(butyldisulfanyl)propan-1-ol 89712253 InChI=1S/C7H16OS2/c1-2-3-6-9-10-7-4-5-8/h8H,2-7H2,1H3 DKNAWELUUSNJEK-UHFFFAOYSA-N DKNAWELUUSNJEK UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6127005736503832 CCCCSSCCCO 0.1291859442037215 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(3-hydroxypyrrolidin-1-yl)-1,2,5-oxadiazole-3-carbonitrile 131509388 InChI=1S/C7H8N4O2/c8-3-6-7(10-13-9-6)11-2-1-5(12)4-11/h5,12H,1-2,4H2 FGZIUNCDPDTAQS-UHFFFAOYSA-N FGZIUNCDPDTAQS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6126741659583161 C1CN(CC1O)C2=NON=C2C#N 0.12918037622683257 0.0 -0.2 @@ -1537,10 +1539,10 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(1-ethylsulfanylpropylsulfanyl)ethanol 87789830 InChI=1S/C7H16OS2/c1-3-7(9-4-2)10-6-5-8/h7-8H,3-6H2,1-2H3 UJYYAIWGFWMZKH-UHFFFAOYSA-N UJYYAIWGFWMZKH UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6091416620929417 CCC(SCC)SCCO 0.12843555915487714 0.0 2.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (1-hydroxy-2H-pteridin-6-yl)methanol 144786869 InChI=1S/C7H8N4O2/c12-3-5-1-9-7-6(10-5)2-8-4-11(7)13/h1-2,12-13H,3-4H2 VIKYNKHIZRASJZ-UHFFFAOYSA-N VIKYNKHIZRASJZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.608925817633098 C1N=CC2=NC(=CN=C2N1O)CO 0.12839004904513476 0.0 -1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(2-amino-2-oxoethyl)pyridazine-4-carboxamide 115769344 InChI=1S/C7H8N4O2/c8-6(12)4-9-7(13)5-1-2-10-11-3-5/h1-3H,4H2,(H2,8,12)(H,9,13) BCWZNWPQODKUHH-UHFFFAOYSA-N BCWZNWPQODKUHH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6087676321779638 C1=CN=NC=C1C(=O)NCC(=O)N 0.12835669615098116 0.0 -1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.01079190782097 1225.0 1-methyl-5-nitro-N-prop-2-ynylpyrazol-4-amine 130617093 InChI=1S/C7H8N4O2/c1-3-4-8-6-5-9-10(2)7(6)11(12)13/h1,5,8H,4H2,2H3 JFZZYOQUMGUZMP-UHFFFAOYSA-N JFZZYOQUMGUZMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4763445168621302 CN1C(=C(C=N1)NCC#C)[N+](=O)[O-] 0.1283125847623247 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 13.010791907820977 1225.0 1-methyl-5-nitro-N-prop-2-ynylpyrazol-4-amine 130617093 InChI=1S/C7H8N4O2/c1-3-4-8-6-5-9-10(2)7(6)11(12)13/h1,5,8H,4H2,2H3 JFZZYOQUMGUZMP-UHFFFAOYSA-N JFZZYOQUMGUZMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4763445168621302 CN1C(=C(C=N1)NCC#C)[N+](=O)[O-] 0.1283125847623247 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(cyanomethyl)-5-hydroxy-1-methylimidazole-4-carboxamide 131501686 InChI=1S/C7H8N4O2/c1-11-4(2-3-8)10-5(6(9)12)7(11)13/h13H,2H2,1H3,(H2,9,12) CXTZPHFORXRGJB-UHFFFAOYSA-N CXTZPHFORXRGJB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6084533577493353 CN1C(=NC(=C1O)C(=O)N)CC#N 0.128290432399081 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid 136965090 InChI=1S/C7H8N4O2/c8-5-4(7(12)13)6-9-2-1-3-11(6)10-5/h1,3,9H,2H2,(H2,8,10)(H,12,13) VUTHPHVBWQIXIZ-UHFFFAOYSA-N VUTHPHVBWQIXIZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6082215376947254 C1C=CN2C(=C(C(=N2)N)C(=O)O)N1 0.1282415538865937 0.0 0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804568 1426.0 2-but-3-ynyl-4-nitropyrazol-3-amine 131063870 InChI=1S/C7H8N4O2/c1-2-3-4-10-7(8)6(5-9-10)11(12)13/h1,5H,3-4,8H2 UPHIYJNXRHYDFA-UHFFFAOYSA-N UPHIYJNXRHYDFA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4848709637746799 C#CCCN1C(=C(C=N1)[N+](=O)[O-])N 0.12818913136058718 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804573 1426.0 2-but-3-ynyl-4-nitropyrazol-3-amine 131063870 InChI=1S/C7H8N4O2/c1-2-3-4-10-7(8)6(5-9-10)11(12)13/h1,5H,3-4,8H2 UPHIYJNXRHYDFA-UHFFFAOYSA-N UPHIYJNXRHYDFA UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4848709637746799 C#CCCN1C(=C(C=N1)[N+](=O)[O-])N 0.12818913136058718 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-[(3-hydroxyazetidin-1-yl)methyl]-1,2,5-oxadiazole-3-carbonitrile 131509389 InChI=1S/C7H8N4O2/c8-1-6-7(10-13-9-6)4-11-2-5(12)3-11/h5,12H,2-4H2 PPWBLEAWOJTEJX-UHFFFAOYSA-N PPWBLEAWOJTEJX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6079309950761587 C1C(CN1CC2=NON=C2C#N)O 0.128180293910473 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-cyanoethyl)-3-oxo-1H-pyrazole-5-carboxamide 20513520 InChI=1S/C7H8N4O2/c8-2-1-3-11-6(12)4-5(10-11)7(9)13/h4,10H,1,3H2,(H2,9,13) YIYBFSDNEAJIJP-UHFFFAOYSA-N YIYBFSDNEAJIJP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6075882105673668 C1=C(NN(C1=O)CCC#N)C(=O)N 0.12810801889991955 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-ethoxy-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one 208337 InChI=1S/C7H8N4O2/c1-2-13-6-3-5(12)7-9-8-4-11(7)10-6/h3-4,10H,2H2,1H3 BGJGKWYENWOHQP-UHFFFAOYSA-N BGJGKWYENWOHQP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6074436625997861 CCOC1=CC(=O)C2=NN=CN2N1 0.1280775414261294 0.0 0.4 @@ -1575,7 +1577,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-3-(1,3-oxazol-4-ylmethyl)-1,4-dihydropyrazol-5-one 82409211 InChI=1S/C7H8N4O2/c8-6-5(10-11-7(6)12)1-4-2-13-3-9-4/h2-3,6H,1,8H2,(H,11,12) AICMZSAGNWGDIM-UHFFFAOYSA-N AICMZSAGNWGDIM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.601713008866115 C1=C(N=CO1)CC2=NNC(=O)C2N 0.12686925152837697 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [4-(1,2-oxazol-5-ylmethyl)-1,2,4-triazol-3-yl]methanol 106422289 InChI=1S/C7H8N4O2/c12-4-7-10-8-5-11(7)3-6-1-2-9-13-6/h1-2,5,12H,3-4H2 YNKOXMAIDQLUOB-UHFFFAOYSA-N YNKOXMAIDQLUOB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6015214980467278 C1=C(ON=C1)CN2C=NN=C2CO 0.126828872088416 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methylsulfanylethylsulfanyl)butan-1-ol 115897550 InChI=1S/C7H16OS2/c1-7(3-4-8)10-6-5-9-2/h7-8H,3-6H2,1-2H3 JOOLLPGNCMCJRA-UHFFFAOYSA-N JOOLLPGNCMCJRA UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.6013173494043927 CC(CCO)SCCSC 0.12678582800415664 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232689 1834.0 1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine 56614822 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,10-11H,(H2,8,9) BXXIDWXJDAALAO-UHFFFAOYSA-N BXXIDWXJDAALAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49136109430254465 C1=CC=C2C(=C1)[NH+](C(=N[NH+]2[O-])N)[O-] 0.12666249386693856 0.0 -0.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H3N3O2]- 10.762917389232692 1834.0 1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine 56614822 InChI=1S/C7H8N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,10-11H,(H2,8,9) BXXIDWXJDAALAO-UHFFFAOYSA-N BXXIDWXJDAALAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.49136109430254465 C1=CC=C2C(=C1)[NH+](C(=N[NH+]2[O-])N)[O-] 0.12666249386693856 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(triazol-1-yl)piperidine-2,6-dione 138467483 InChI=1S/C7H8N4O2/c12-6-2-1-5(7(13)9-6)11-4-3-8-10-11/h3-5H,1-2H2,(H,9,12,13) NDTQBQTXYKRGLA-UHFFFAOYSA-N NDTQBQTXYKRGLA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6001590157866956 C1CC(=O)NC(=O)C1N2C=CN=N2 0.12654159708853405 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-hydroxy-1-methyl-2,3-dihydropyrimido[4,5-d]pyrimidin-4-one 134536457 InChI=1S/C7H8N4O2/c1-11-5-4(2-8-3-9-5)6(12)10-7(11)13/h2-3,7,13H,1H3,(H,10,12) PAXABBPLUVITFC-UHFFFAOYSA-N PAXABBPLUVITFC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6001442678301511 CN1C(NC(=O)C2=CN=CN=C21)O 0.12653848752935748 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-hydroxy-1-methyl-2,3-dihydropteridin-4-one 134536285 InChI=1S/C7H8N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3,7,13H,1H3,(H,10,12) ZOILAYKNIVLKLD-UHFFFAOYSA-N ZOILAYKNIVLKLD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.6000883547071477 CN1C(NC(=O)C2=NC=CN=C21)O 0.12652669842730796 0.0 -0.8 @@ -1583,7 +1585,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-yl]methanol 130517834 InChI=1S/C7H8N4O2/c1-4-8-5(3-13-4)7-9-6(2-12)10-11-7/h3,12H,2H2,1H3,(H,9,10,11) IZDWRPVBAJMQCD-UHFFFAOYSA-N IZDWRPVBAJMQCD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5997089646650537 CC1=NC(=CO1)C2=NNC(=N2)CO 0.12644670525785914 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-1-(2-methylsulfanylethylsulfanyl)propan-2-ol 131052772 InChI=1S/C7H16OS2/c1-7(2,8)6-10-5-4-9-3/h8H,4-6H2,1-3H3 ZURKAOUVTNOAIP-UHFFFAOYSA-N ZURKAOUVTNOAIP UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5996844483879328 CC(C)(CSCCSC)O 0.12644153607972478 0.0 1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[5-(aminomethyl)furan-2-yl]-1,4-dihydro-1,2,4-triazol-5-one 136294275 InChI=1S/C7H8N4O2/c8-3-4-1-2-5(13-4)6-9-7(12)11-10-6/h1-2H,3,8H2,(H2,9,10,11,12) CEADZNAJLODWPI-UHFFFAOYSA-N CEADZNAJLODWPI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5996662052112282 C1=C(OC(=C1)C2=NNC(=O)N2)CN 0.12643768956462553 0.0 -0.9 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804568 1426.0 2-but-2-ynyl-4-nitropyrazol-3-amine 130684817 InChI=1S/C7H8N4O2/c1-2-3-4-10-7(8)6(5-9-10)11(12)13/h5H,4,8H2,1H3 SWWIVZJXJNBBAD-UHFFFAOYSA-N SWWIVZJXJNBBAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4765596017963597 CC#CCN1C(=C(C=N1)[N+](=O)[O-])N 0.12643670743450663 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.114110075804573 1426.0 2-but-2-ynyl-4-nitropyrazol-3-amine 130684817 InChI=1S/C7H8N4O2/c1-2-3-4-10-7(8)6(5-9-10)11(12)13/h5H,4,8H2,1H3 SWWIVZJXJNBBAD-UHFFFAOYSA-N SWWIVZJXJNBBAD UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4765596017963597 CC#CCN1C(=C(C=N1)[N+](=O)[O-])N 0.12643670743450663 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(1-methylpyrazol-3-yl)imidazolidine-2,4-dione 130617115 InChI=1S/C7H8N4O2/c1-10-3-2-5(9-10)11-6(12)4-8-7(11)13/h2-3H,4H2,1H3,(H,8,13) CSQCRWUCOJQNJS-UHFFFAOYSA-N CSQCRWUCOJQNJS UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5995078091467138 CN1C=CC(=N1)N2C(=O)CNC2=O 0.1264042922641619 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methylpyrazol-3-yl)imidazolidine-2,4-dione 130617673 InChI=1S/C7H8N4O2/c1-10-5(2-3-9-10)11-6(12)4-8-7(11)13/h2-3H,4H2,1H3,(H,8,13) NDCDMTZMCBTQKF-UHFFFAOYSA-N NDCDMTZMCBTQKF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5995078091467138 CN1C(=CC=N1)N2C(=O)CNC2=O 0.1264042922641619 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-diethoxysilylethanethiol 123604090 InChI=1S/C6H16O2SSi/c1-3-7-10(6-5-9)8-4-2/h9-10H,3-6H2,1-2H3 FCQWZWPOVXMKNF-UHFFFAOYSA-N FCQWZWPOVXMKNF UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5994614435494073 CCO[SiH](CCS)OCC 0.12639451622718037 0.0 NA @@ -1592,7 +1594,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(methyldisulfanyl)hexan-1-ol 90394448 InChI=1S/C7H16OS2/c1-3-7(10-9-2)5-4-6-8/h7-8H,3-6H2,1-2H3 XQVPNVWLPWQSHE-UHFFFAOYSA-N XQVPNVWLPWQSHE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5986930113255755 CCC(CCCO)SSC 0.1262324947657007 0.0 1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-ethylsulfanylethoxy)propane-1-thiol 131039512 InChI=1S/C7H16OS2/c1-2-10-7-5-8-4-3-6-9/h9H,2-7H2,1H3 YQEDSZCPVRXQRE-UHFFFAOYSA-N YQEDSZCPVRXQRE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5986456078976823 CCSCCOCCCS 0.12622249990547982 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-4-prop-2-ynoxyimino-1H-pyrimidin-6-one 137199035 InChI=1S/C7H8N4O2/c1-2-3-13-11-6-5(8)7(12)10-4-9-6/h1,4-5H,3,8H2,(H,9,10,11,12) WPVPJPJUKRRORH-UHFFFAOYSA-N WPVPJPJUKRRORH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5985419188289329 C#CCON=C1C(C(=O)NC=N1)N 0.126200637399019 0.0 -1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.11184421213511 1205.0 5-(azidomethyl)-5-nitrocyclohexa-1,3-diene 140533594 InChI=1S/C7H8N4O2/c8-10-9-6-7(11(12)13)4-2-1-3-5-7/h1-4H,5-6H2 PRNHHGKOTLWSLY-UHFFFAOYSA-N PRNHHGKOTLWSLY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46497589455526844 C1C=CC=CC1(CN=[N+]=[N-])[N+](=O)[O-] 0.12613206164131557 0.0 2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 13.111844212135118 1205.0 5-(azidomethyl)-5-nitrocyclohexa-1,3-diene 140533594 InChI=1S/C7H8N4O2/c8-10-9-6-7(11(12)13)4-2-1-3-5-7/h1-4H,5-6H2 PRNHHGKOTLWSLY-UHFFFAOYSA-N PRNHHGKOTLWSLY UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46497589455526844 C1C=CC=CC1(CN=[N+]=[N-])[N+](=O)[O-] 0.1261320616413156 0.0 2.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(furan-2-yl)tetrazol-1-yl]ethanol 84759478 InChI=1S/C7H8N4O2/c12-4-3-11-7(8-9-10-11)6-2-1-5-13-6/h1-2,5,12H,3-4H2 WQMOPKRKOCHBFY-UHFFFAOYSA-N WQMOPKRKOCHBFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5980312010250042 C1=COC(=C1)C2=NN=NN2CCO 0.12609295419361718 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[5-(furan-2-yl)tetrazol-2-yl]ethanol 117522277 InChI=1S/C7H8N4O2/c12-4-3-11-9-7(8-10-11)6-2-1-5-13-6/h1-2,5,12H,3-4H2 YCKZWDVNZCRFSH-UHFFFAOYSA-N YCKZWDVNZCRFSH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5980312010250042 C1=COC(=C1)C2=NN(N=N2)CCO 0.12609295419361718 0.0 0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(4-methylsulfanylbutoxy)ethanethiol 139697628 InChI=1S/C7H16OS2/c1-10-7-3-2-4-8-5-6-9/h9H,2-7H2,1H3 AJBDZNKIEUSMTF-UHFFFAOYSA-N AJBDZNKIEUSMTF UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5978635405078577 CSCCCCOCCS 0.1260576035131303 0.0 1.7 @@ -1611,7 +1613,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2-oxoethyl)-3-pyrimidin-4-ylurea 143201357 InChI=1S/C7H8N4O2/c12-4-3-9-7(13)11-6-1-2-8-5-10-6/h1-2,4-5H,3H2,(H2,8,9,10,11,13) YEFNFWGXMGAWHF-UHFFFAOYSA-N YEFNFWGXMGAWHF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5950072062932711 C1=CN=CN=C1NC(=O)NCC=O 0.12545535463604124 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one 56766713 InChI=1S/C7H8N4O2/c1-4-8-7(13-11-4)5-2-3-6(12)10-9-5/h2-3H2,1H3,(H,10,12) XPGWWEPQLYHARX-UHFFFAOYSA-N XPGWWEPQLYHARX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5943110883617997 CC1=NOC(=N1)C2=NNC(=O)CC2 0.1253085804103889 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,3-dimethyl-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione 135829700 InChI=1S/C7H8N4O2/c1-3-4-5(11(2)10-3)8-7(13)9-6(4)12/h1-2H3,(H2,8,9,12,13) KRFICIQQGGJWCX-UHFFFAOYSA-N KRFICIQQGGJWCX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5942239785095581 CC1=NN(C2=C1C(=O)NC(=O)N2)C 0.12529021357837467 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.497675691129775 1934.0 4-hydroxy-1-oxo-2H-1,2,4-benzotriazine-1,4-diium-3-amine 54738178 InChI=1S/C7H7N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12H,(H2,8,9,13)/q+1/p+1 QENGMPDKFVBFSH-UHFFFAOYSA-O QENGMPDKFVBFSH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4873886301214512 C1=CC=C2C(=C1)[N+](=C(N[N+]2=O)N)O 0.12525660666225763 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.497675691129778 1934.0 4-hydroxy-1-oxo-2H-1,2,4-benzotriazine-1,4-diium-3-amine 54738178 InChI=1S/C7H7N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,12H,(H2,8,9,13)/q+1/p+1 QENGMPDKFVBFSH-UHFFFAOYSA-O QENGMPDKFVBFSH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4873886301214512 C1=CC=C2C(=C1)[N+](=C(N[N+]2=O)N)O 0.12525660666225763 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(ethylsulfanylmethylsulfanyl)butan-1-ol 131160737 InChI=1S/C7H16OS2/c1-3-9-6-10-7(2)4-5-8/h7-8H,3-6H2,1-2H3 WAYSRPVPXVNICE-UHFFFAOYSA-N WAYSRPVPXVNICE UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.59399060343677 CCSCSC(C)CCO 0.12524100719530876 0.0 2.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 8-methoxy-6-methylidene-3,7-dihydropurin-2-one 89175683 InChI=1S/C7H8N4O2/c1-3-4-5(10-6(12)8-3)11-7(9-4)13-2/h1H2,2H3,(H,9,11)(H2,8,10,12) JYRUZAIIZSTQIY-UHFFFAOYSA-N JYRUZAIIZSTQIY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5935786848404784 COC1=NC2=C(N1)C(=C)NC(=O)N2 0.12515415548488848 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-N-but-3-ynyl-1,2,5-oxadiazole-3-carboxamide 64083882 InChI=1S/C7H8N4O2/c1-2-3-4-9-7(12)5-6(8)11-13-10-5/h1H,3-4H2,(H2,8,11)(H,9,12) FIBPLBZREMMXJV-UHFFFAOYSA-N FIBPLBZREMMXJV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5935574761805087 C#CCCNC(=O)C1=NON=C1N 0.12514968370718613 0.0 0.1 @@ -1627,27 +1629,27 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-(4-hydroxypyrazol-1-yl)-4-oxobutanenitrile 131509392 InChI=1S/C7H8N4O2/c8-2-5(9)1-7(13)11-4-6(12)3-10-11/h3-5,12H,1,9H2 MQKRSNRZJDRBGG-UHFFFAOYSA-N MQKRSNRZJDRBGG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5918589925648668 C1=C(C=NN1C(=O)CC(C#N)N)O 0.12479156390277013 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-(1-methyl-4-oxoimidazolidin-2-ylidene)acetamide 135929266 InChI=1S/C7H8N4O2/c1-11-4-6(13)10-7(11)9-5(12)2-3-8/h2,4H2,1H3,(H,9,10,12,13) QPPFZEIJOCQQPA-UHFFFAOYSA-N QPPFZEIJOCQQPA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5918368899605576 CN1CC(=O)NC1=NC(=O)CC#N 0.1247869036397806 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,4-dimethyl-2H-pyrazolo[4,3-d]pyrimidine-5,7-dione 53668424 InChI=1S/C7H8N4O2/c1-3-5-4(10-9-3)6(12)8-7(13)11(5)2/h1-2H3,(H,9,10)(H,8,12,13) AYFHYILOKFSOOT-UHFFFAOYSA-N AYFHYILOKFSOOT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5915596198161925 CC1=C2C(=NN1)C(=O)NC(=O)N2C 0.12472844212213276 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 1-anilino-1-nitrosourea 129824714 InChI=1S/C7H8N4O2/c8-7(12)11(10-13)9-6-4-2-1-3-5-6/h1-5,9H,(H2,8,12) HWOGYNZELAWTAO-UHFFFAOYSA-N HWOGYNZELAWTAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4849571371641439 C1=CC=C(C=C1)NN(C(=O)N)N=O 0.12472755466946767 0.0 1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 1-anilino-1-nitrosourea 129824714 InChI=1S/C7H8N4O2/c8-7(12)11(10-13)9-6-4-2-1-3-5-6/h1-5,9H,(H2,8,12) HWOGYNZELAWTAO-UHFFFAOYSA-N HWOGYNZELAWTAO UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4849571371641439 C1=CC=C(C=C1)NN(C(=O)N)N=O 0.12472755466946767 0.0 1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one 136775618 InChI=1S/C7H8N4O2/c1-2-13-7-9-6-8-5(12)3-4-11(6)10-7/h3-4H,2H2,1H3,(H,8,9,10,12) ASUPRZKQBSCNHI-UHFFFAOYSA-N ASUPRZKQBSCNHI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5914312589615199 CCOC1=NN2C=CC(=O)NC2=N1 0.12470137764900702 0.0 0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-amino-N-(2-cyanoethyl)-1,2-oxazole-3-carboxamide 130563021 InChI=1S/C7H8N4O2/c8-2-1-3-10-7(12)5-4-6(9)13-11-5/h4H,1,3,9H2,(H,10,12) XLGUKEKBUPGPKO-UHFFFAOYSA-N XLGUKEKBUPGPKO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5913891033535066 C1=C(ON=C1C(=O)NCCC#N)N 0.12469248927471967 0.0 -0.7 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 3-(5-methyl-3-nitropyrazol-1-yl)propanenitrile 130166960 InChI=1S/C7H8N4O2/c1-6-5-7(11(12)13)9-10(6)4-2-3-8/h5H,2,4H2,1H3 GLUZRRVWZCHADL-UHFFFAOYSA-N GLUZRRVWZCHADL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4771078483415545 CC1=CC(=NN1CCC#N)[N+](=O)[O-] 0.12467490766422755 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 1673.0 3-(5-methyl-3-nitropyrazol-1-yl)propanenitrile 130166960 InChI=1S/C7H8N4O2/c1-6-5-7(11(12)13)9-10(6)4-2-3-8/h5H,2,4H2,1H3 GLUZRRVWZCHADL-UHFFFAOYSA-N GLUZRRVWZCHADL UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4771078483415545 CC1=CC(=NN1CCC#N)[N+](=O)[O-] 0.12467490766422756 0.0 0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(cyanomethyl)-N-methyl-2-oxo-1,3-dihydroimidazole-4-carboxamide 133615403 InChI=1S/C7H8N4O2/c1-11(3-2-8)6(12)5-4-9-7(13)10-5/h4H,3H2,1H3,(H2,9,10,13) HYTVRDNDRFGLSB-UHFFFAOYSA-N HYTVRDNDRFGLSB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.590710146730582 CN(CC#N)C(=O)C1=CNC(=O)N1 0.12454933345574709 0.0 -1.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 3-nitro-1-propylpyrazole-4-carbonitrile 71392929 InChI=1S/C7H8N4O2/c1-2-3-10-5-6(4-8)7(9-10)11(12)13/h5H,2-3H2,1H3 CPSJESPPLDGVKH-UHFFFAOYSA-N CPSJESPPLDGVKH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47629084133592603 CCCN1C=C(C(=N1)[N+](=O)[O-])C#N 0.12450264436632603 0.0 0.9 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 1673.0 3-nitro-1-propylpyrazole-4-carbonitrile 71392929 InChI=1S/C7H8N4O2/c1-2-3-10-5-6(4-8)7(9-10)11(12)13/h5H,2-3H2,1H3 CPSJESPPLDGVKH-UHFFFAOYSA-N CPSJESPPLDGVKH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47629084133592603 CCCN1C=C(C(=N1)[N+](=O)[O-])C#N 0.12450264436632605 0.0 0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-ethoxy-5,7a-dihydropyrazolo[3,4-d]pyrimidin-4-one 76848274 InChI=1S/C7H8N4O2/c1-2-13-7-4-5(10-11-7)8-3-9-6(4)12/h3,5H,2H2,1H3,(H,8,9,12) LFJUUTYUMCMYTO-UHFFFAOYSA-N LFJUUTYUMCMYTO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5904553266834909 CCOC1=C2C(N=CNC2=O)N=N1 0.12449560546886212 0.0 -0.1 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 3-(4-methyl-3-nitropyrazol-1-yl)propanenitrile 131020572 InChI=1S/C7H8N4O2/c1-6-5-10(4-2-3-8)9-7(6)11(12)13/h5H,2,4H2,1H3 IRAZSIXUAMIEEN-UHFFFAOYSA-N IRAZSIXUAMIEEN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4760750112106615 CC1=CN(N=C1[N+](=O)[O-])CCC#N 0.12445713727898351 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 1673.0 3-(4-methyl-3-nitropyrazol-1-yl)propanenitrile 131020572 InChI=1S/C7H8N4O2/c1-6-5-10(4-2-3-8)9-7(6)11(12)13/h5H,2,4H2,1H3 IRAZSIXUAMIEEN-UHFFFAOYSA-N IRAZSIXUAMIEEN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4760750112106615 CC1=CN(N=C1[N+](=O)[O-])CCC#N 0.12445713727898353 0.0 0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methyl-3-methylsulfanylpropoxy)ethanethiol 127003293 InChI=1S/C7H16OS2/c1-7(6-10-2)5-8-3-4-9/h7,9H,3-6H2,1-2H3 COMQIRVJVFFQTC-UHFFFAOYSA-N COMQIRVJVFFQTC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5901391234668367 CC(COCCS)CSC 0.12442893503821384 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(cyanomethyl)-3-methyl-1,2-oxazole-4-carbohydrazide 85703914 InChI=1S/C7H8N4O2/c1-4-6(7(12)10-9)5(2-3-8)13-11-4/h2,9H2,1H3,(H,10,12) RDBHRBNKWQQPKH-UHFFFAOYSA-N RDBHRBNKWQQPKH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5897649520559622 CC1=NOC(=C1C(=O)NN)CC#N 0.12435004220036343 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-azido-N-(furan-2-ylmethyl)acetamide 61375726 InChI=1S/C7H8N4O2/c8-11-10-5-7(12)9-4-6-2-1-3-13-6/h1-3H,4-5H2,(H,9,12) FTEYUMBTNKDANK-UHFFFAOYSA-N FTEYUMBTNKDANK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5890544727631022 C1=COC(=C1)CNC(=O)CN=[N+]=[N-] 0.12420023992787904 0.0 1.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033207 1325.0 5-(1-aminoethenyl)-3-nitropyridin-2-amine 141829843 InChI=1S/C7H8N4O2/c1-4(8)5-2-6(11(12)13)7(9)10-3-5/h2-3H,1,8H2,(H2,9,10) MSSFRHBMTIHQMP-UHFFFAOYSA-N MSSFRHBMTIHQMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4615457791126633 C=C(C1=CC(=C(N=C1)N)[N+](=O)[O-])N 0.12418290197676411 0.0 0.8 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 12.539673530033213 1325.0 5-(1-aminoethenyl)-3-nitropyridin-2-amine 141829843 InChI=1S/C7H8N4O2/c1-4(8)5-2-6(11(12)13)7(9)10-3-5/h2-3H,1,8H2,(H2,9,10) MSSFRHBMTIHQMP-UHFFFAOYSA-N MSSFRHBMTIHQMP UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4615457791126633 C=C(C1=CC(=C(N=C1)N)[N+](=O)[O-])N 0.12418290197676413 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-6-methyl-3,4-dihydro-1H-pteridin-2-one 595632 InChI=1S/C7H8N4O2/c1-3-2-8-5-4(9-3)6(12)11-7(13)10-5/h2,6,12H,1H3,(H2,8,10,11,13) PSSICYSWEJOZJU-UHFFFAOYSA-N PSSICYSWEJOZJU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5889616511644502 CC1=CN=C2C(=N1)C(NC(=O)N2)O 0.1241806687925153 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-hydroxy-7-methyl-3,4-dihydro-1H-pteridin-2-one 130713005 InChI=1S/C7H8N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h2,6,12H,1H3,(H2,9,10,11,13) NWNJOORBYBENOT-UHFFFAOYSA-N NWNJOORBYBENOT UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5889616511644502 CC1=CN=C2C(NC(=O)NC2=N1)O 0.1241806687925153 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,7-dimethyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione 12417742 InChI=1S/C7H8N4O2/c1-3-4-5(10-9-3)11(2)7(13)8-6(4)12/h1-2H3,(H,9,10)(H,8,12,13) DPHIMRVPQQZPOU-UHFFFAOYSA-N DPHIMRVPQQZPOU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5889601988817723 CC1=C2C(=O)NC(=O)N(C2=NN1)C 0.12418036258338629 0.0 -0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (6-methoxy-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)methanamine 82600479 InChI=1S/C7H8N4O2/c1-12-7-9-3-4-5(2-8)13-11-6(4)10-7/h3H,2,8H2,1H3 LDWIIDZLBZFETF-UHFFFAOYSA-N LDWIIDZLBZFETF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5888874494061164 COC1=NC2=NOC(=C2C=N1)CN 0.12416502359056154 0.0 -0.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.234729734150147 1674.0 3-nitro-1-pent-3-ynyl-1,2,4-triazole 130905066 InChI=1S/C7H8N4O2/c1-2-3-4-5-10-6-8-7(9-10)11(12)13/h6H,4-5H2,1H3 XFGSTJCKIRJDOR-UHFFFAOYSA-N XFGSTJCKIRJDOR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47463592074617644 CC#CCCN1C=NC(=N1)[N+](=O)[O-] 0.12414694829322337 0.0 0.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.234729734150152 1674.0 3-nitro-1-pent-3-ynyl-1,2,4-triazole 130905066 InChI=1S/C7H8N4O2/c1-2-3-4-5-10-6-8-7(9-10)11(12)13/h6H,4-5H2,1H3 XFGSTJCKIRJDOR-UHFFFAOYSA-N XFGSTJCKIRJDOR UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47463592074617644 CC#CCCN1C=NC(=N1)[N+](=O)[O-] 0.12414694829322337 0.0 0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N'-(pyrazin-2-ylmethyl)oxamide 69270911 InChI=1S/C7H8N4O2/c8-6(12)7(13)11-4-5-3-9-1-2-10-5/h1-3H,4H2,(H2,8,12)(H,11,13) ZZKMDBPFPWRWRQ-UHFFFAOYSA-N ZZKMDBPFPWRWRQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5887818875118487 C1=CN=C(C=N1)CNC(=O)C(=O)N 0.12414276620486717 0.0 -1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(methoxymethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one 145006112 InChI=1S/C7H8N4O2/c1-13-4-11-2-5-6(10-11)8-3-9-7(5)12/h2-3H,4H2,1H3,(H,8,9,10,12) HPYSCNBSWMUHAQ-UHFFFAOYSA-N HPYSCNBSWMUHAQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.588728758849896 COCN1C=C2C(=O)NC=NC2=N1 0.1241315641974694 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[[methoxy(dimethyl)silyl]methylsulfanyl]ethanol 140737422 InChI=1S/C6H16O2SSi/c1-8-10(2,3)6-9-5-4-7/h7H,4-6H2,1-3H3 UKMWZCTXPNGNKH-UHFFFAOYSA-N UKMWZCTXPNGNKH UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.5884594692313575 CO[Si](C)(C)CSCCO 0.12407478534800974 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 2-methyl-3-(3-nitropyrazol-1-yl)propanenitrile 23005543 InChI=1S/C7H8N4O2/c1-6(4-8)5-10-3-2-7(9-10)11(12)13/h2-3,6H,5H2,1H3 MZKVOYOMHDKYBB-UHFFFAOYSA-N MZKVOYOMHDKYBB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47409662139322206 CC(CN1C=CC(=N1)[N+](=O)[O-])C#N 0.12404000015269323 0.0 0.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 1673.0 2-methyl-3-(3-nitropyrazol-1-yl)propanenitrile 23005543 InChI=1S/C7H8N4O2/c1-6(4-8)5-10-3-2-7(9-10)11(12)13/h2-3,6H,5H2,1H3 MZKVOYOMHDKYBB-UHFFFAOYSA-N MZKVOYOMHDKYBB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.47409662139322206 CC(CN1C=CC(=N1)[N+](=O)[O-])C#N 0.12404000015269324 0.0 0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-methyl-5,7-dihydro-4aH-pyrrolo[2,3-d]pyrimidine-4,6-dione 137242093 InChI=1S/C7H8N4O2/c1-2-3-4(9-5(2)12)10-7(8)11-6(3)13/h2-3H,1H3,(H3,8,9,10,11,12,13) NPTFTBZFPQAEHR-UHFFFAOYSA-N NPTFTBZFPQAEHR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5882820745319615 CC1C2C(=NC(=NC2=O)N)NC1=O 0.12403738224652139 0.0 -1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-propan-2-ylsulfanylethoxy)ethanethiol 80039465 InChI=1S/C7H16OS2/c1-7(2)10-6-4-8-3-5-9/h7,9H,3-6H2,1-2H3 DJWOXIIPQJCUPV-UHFFFAOYSA-N DJWOXIIPQJCUPV UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5882132625604668 CC(C)SCCOCCS 0.12402287346377765 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-amino-2-methyl-3H-imidazo[1,2-b]pyrazole-6-carboxylic acid 69731082 InChI=1S/C7H8N4O2/c1-3-2-11-6(9-3)4(8)5(10-11)7(12)13/h2,8H2,1H3,(H,12,13) KTKWDTDFQJHBGD-UHFFFAOYSA-N KTKWDTDFQJHBGD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5881883014124238 CC1=NC2=C(C(=NN2C1)C(=O)O)N 0.12401761048604103 0.0 0.0 @@ -1657,14 +1659,14 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-[1-(2-diazonio-1-hydroxyethenyl)cyclopropyl]-2-hydroxyethenediazonium 373315 InChI=1S/C7H6N4O2/c8-10-3-5(12)7(1-2-7)6(13)4-11-9/h3-4H,1-2H2/p+2 XEFLXSCUSQPHGX-UHFFFAOYSA-P XEFLXSCUSQPHGX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5874796580393309 C1CC1(C(=C[N+]#N)O)C(=C[N+]#N)O 0.12386819531133128 0.0 1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-(methoxymethyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one 94076779 InChI=1S/C7H8N4O2/c1-13-3-5-2-6-9-10-7(12)11(6)4-8-5/h2,4H,3H2,1H3,(H,10,12) LPWSRVWBZXDOPA-UHFFFAOYSA-N LPWSRVWBZXDOPA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5872944224233164 COCC1=CC2=NNC(=O)N2C=N1 0.12382913897780705 0.0 -1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-N-(furan-2-ylmethyl)-1,3,4-oxadiazole-2,5-diamine 69462990 InChI=1S/C7H8N4O2/c8-6-10-11-7(13-6)9-4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)(H,9,11) BIQDRCRJXIFAAE-UHFFFAOYSA-N BIQDRCRJXIFAAE UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5870860840212441 C1=COC(=C1)CNC2=NN=C(O2)N 0.12378521149619028 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 2-(2-ethyl-5-nitropyrazol-3-yl)acetonitrile 122165666 InChI=1S/C7H8N4O2/c1-2-10-6(3-4-8)5-7(9-10)11(12)13/h5H,2-3H2,1H3 NXCVQNVPWGTXET-UHFFFAOYSA-N NXCVQNVPWGTXET UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4728539546489122 CCN1C(=CC(=N1)[N+](=O)[O-])CC#N 0.12377798786871935 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 1673.0 2-(2-ethyl-5-nitropyrazol-3-yl)acetonitrile 122165666 InChI=1S/C7H8N4O2/c1-2-10-6(3-4-8)5-7(9-10)11(12)13/h5H,2-3H2,1H3 NXCVQNVPWGTXET-UHFFFAOYSA-N NXCVQNVPWGTXET UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4728539546489122 CCN1C(=CC(=N1)[N+](=O)[O-])CC#N 0.12377798786871937 0.0 0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-(methoxymethyl)-3H-imidazo[1,5-d][1,2,4]triazin-4-one 12493305 InChI=1S/C7H8N4O2/c1-13-4-6-8-2-5-3-9-10-7(12)11(5)6/h2-3H,4H2,1H3,(H,10,12) CCBICNZACWTJTD-UHFFFAOYSA-N CCBICNZACWTJTD UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5868041835538749 COCC1=NC=C2N1C(=O)NN=C2 0.123725773689838 0.0 -0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2-methyloxathian-2-yl)ethanethiol 145803854 InChI=1S/C7H16OS2/c1-10(7-5-9)6-3-2-4-8-10/h9H,2-7H2,1H3 VPBJLAKLQVLUMZ-UHFFFAOYSA-N VPBJLAKLQVLUMZ UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5865819970347881 CS1(CCCCO1)CCS 0.12367892637731379 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(1-methylpyrazol-4-yl)oxymethyl]-1,2,4-oxadiazole 116793936 InChI=1S/C7H8N4O2/c1-11-3-6(2-9-11)12-4-7-8-5-13-10-7/h2-3,5H,4H2,1H3 PDSZHLBHJAEDNG-UHFFFAOYSA-N PDSZHLBHJAEDNG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5863647729971503 CN1C=C(C=N1)OCC2=NOC=N2 0.12363312538803317 0.0 0.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7-[(1S)-1-hydroxyethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one 70248849 InChI=1S/C7H8N4O2/c1-4(12)5-2-3-8-6-9-7(13)10-11(5)6/h2-4,12H,1H3,(H,10,13)/t4-/m0/s1 LXQDXNFJAUKUGA-BYPYZUCNSA-N LXQDXNFJAUKUGA BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.585889296935888 C[C@@H](C1=CC=NC2=NC(=O)NN12)O 0.12353287279066008 0.0 -1.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethoxy-[1,3]oxazolo[5,4-d]pyrimidin-7-amine 129935924 InChI=1S/C7H8N4O2/c1-2-12-7-10-5(8)4-6(11-7)13-3-9-4/h3H,2H2,1H3,(H2,8,10,11) OVDQOMFARUXGFK-UHFFFAOYSA-N OVDQOMFARUXGFK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.58587225831412 CCOC1=NC(=C2C(=N1)OC=N2)N 0.12352928025209282 0.0 0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(tert-butyldisulfanyl)propan-1-ol 14965508 InChI=1S/C7H16OS2/c1-7(2,3)10-9-6-4-5-8/h8H,4-6H2,1-3H3 OIAWZSWVUVREJS-UHFFFAOYSA-N OIAWZSWVUVREJS UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5856403161601536 CC(C)(C)SSCCCO 0.12348037599534913 0.0 1.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.23788543459059 1673.0 4-(3-nitropyrazol-1-yl)butanenitrile 53977196 InChI=1S/C7H8N4O2/c8-4-1-2-5-10-6-3-7(9-10)11(12)13/h3,6H,1-2,5H2 JVTUQOQNCLAGMN-UHFFFAOYSA-N JVTUQOQNCLAGMN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4713716152697309 C1=CN(N=C1[N+](=O)[O-])CCCC#N 0.1234654413809807 0.0 0.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.237885434590595 1673.0 4-(3-nitropyrazol-1-yl)butanenitrile 53977196 InChI=1S/C7H8N4O2/c8-4-1-2-5-10-6-3-7(9-10)11(12)13/h3,6H,1-2,5H2 JVTUQOQNCLAGMN-UHFFFAOYSA-N JVTUQOQNCLAGMN UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4713716152697309 C1=CN(N=C1[N+](=O)[O-])CCCC#N 0.12346544138098071 0.0 0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-imidazol-2-one 103125463 InChI=1S/C7H8N4O2/c1-5-9-6(13-10-5)4-11-3-2-8-7(11)12/h2-3H,4H2,1H3,(H,8,12) BWVSVZDEQMJFIA-UHFFFAOYSA-N BWVSVZDEQMJFIA UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5855523713704646 CC1=NOC(=N1)CN2C=CNC2=O 0.12346183311946103 0.0 -0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-(azidomethyl)-6-nitrosocyclohexa-1,5-dien-1-ol 126490044 InChI=1S/C7H8N4O2/c8-11-9-4-5-1-2-7(12)6(3-5)10-13/h2-3,5,12H,1,4H2 SBCMCZKGERBJJF-UHFFFAOYSA-N SBCMCZKGERBJJF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5854580591080852 C1C=C(C(=CC1CN=[N+]=[N-])N=O)O 0.12344194768244753 0.0 1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3-(1H-1,2,4-triazol-5-yloxymethyl)-1,2-oxazole 141071527 InChI=1S/C7H8N4O2/c1-5-2-6(11-13-5)3-12-7-8-4-9-10-7/h2,4H,3H2,1H3,(H,8,9,10) UVXLUDJPEKFBTJ-UHFFFAOYSA-N UVXLUDJPEKFBTJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5853194254864383 CC1=CC(=NO1)COC2=NC=NN2 0.12341271722946437 0.0 0.7 @@ -1702,7 +1704,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2-bis(ethylsulfanyl)propan-1-ol 15074085 InChI=1S/C7H16OS2/c1-4-9-7(3,6-8)10-5-2/h8H,4-6H2,1-3H3 FTBLONNCHGAWHY-UHFFFAOYSA-N FTBLONNCHGAWHY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.580771258972529 CCSC(C)(CO)SCC 0.12245375095660041 0.0 1.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [1-(1,2,4-oxadiazol-3-ylmethyl)imidazol-2-yl]methanol 62221940 InChI=1S/C7H8N4O2/c12-4-7-8-1-2-11(7)3-6-9-5-13-10-6/h1-2,5,12H,3-4H2 PDELNSAAVPVLJV-UHFFFAOYSA-N PDELNSAAVPVLJV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5804477652871862 C1=CN(C(=N1)CO)CC2=NOC=N2 0.1223855433540908 0.0 -1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-hydroxy-2-imino-1,3-benzoxazole-5,7-diamine 69613039 InChI=1S/C7H8N4O2/c8-3-1-4(9)6-5(2-3)11(12)7(10)13-6/h1-2,10,12H,8-9H2 PGDNXFRFKXYWIR-UHFFFAOYSA-N PGDNXFRFKXYWIR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5803417128682072 C1=C(C=C2C(=C1N)OC(=N)N2O)N 0.12236318254283962 0.0 -0.4 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.053310451525453 1733.0 2-azido-N,N-dihydroxy-5-methylaniline 121388466 InChI=1S/C7H8N4O2/c1-5-2-3-6(9-10-8)7(4-5)11(12)13/h2-4,12-13H,1H3 VAEZNDZTEHUJNB-UHFFFAOYSA-N VAEZNDZTEHUJNB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46783260973563623 CC1=CC(=C(C=C1)N=[N+]=[N-])N(O)O 0.12232378375292408 0.0 2.4 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 11.053310451525459 1733.0 2-azido-N,N-dihydroxy-5-methylaniline 121388466 InChI=1S/C7H8N4O2/c1-5-2-3-6(9-10-8)7(4-5)11(12)13/h2-4,12-13H,1H3 VAEZNDZTEHUJNB-UHFFFAOYSA-N VAEZNDZTEHUJNB UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.46783260973563623 CC1=CC(=C(C=C1)N=[N+]=[N-])N(O)O 0.12232378375292408 0.0 2.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-5-(4-methyl-1H-pyrazol-5-yl)-1,2-oxazol-3-one 131291655 InChI=1S/C7H8N4O2/c1-3-2-9-10-5(3)6-4(8)7(12)11-13-6/h2H,8H2,1H3,(H,9,10)(H,11,12) APNZAOLGMYBCTN-UHFFFAOYSA-N APNZAOLGMYBCTN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5799315812147887 CC1=C(NN=C1)C2=C(C(=O)NO2)N 0.12227670760357354 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-amino-5-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-one 131291656 InChI=1S/C7H8N4O2/c1-3-4(2-9-10-3)6-5(8)7(12)11-13-6/h2H,8H2,1H3,(H,9,10)(H,11,12) NDHZPEJILREEHC-UHFFFAOYSA-N NDHZPEJILREEHC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5799315812147887 CC1=C(C=NN1)C2=C(C(=O)NO2)N 0.12227670760357354 0.0 -0.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-cyano-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide 104919798 InChI=1S/C7H8N4O2/c8-3-1-7(12)9-4-2-6-10-5-13-11-6/h5H,1-2,4H2,(H,9,12) XCHDJPORMIIGPC-UHFFFAOYSA-N XCHDJPORMIIGPC UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5795002595998461 C1=NC(=NO1)CCNC(=O)CC#N 0.12218576482911217 0.0 -0.4 @@ -1722,7 +1724,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 6-methoxy-7-methyl-3H-purin-2-one 131861677 InChI=1S/C7H8N4O2/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12) JJTBSAKYSDGRFY-UHFFFAOYSA-N JJTBSAKYSDGRFY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5777779738879252 CN1C=NC2=C1C(=NC(=O)N2)OC 0.121822626429294 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-ethyl-2-(methoxymethyl)propane-1,3-dithiol 89831233 InChI=1S/C7H16OS2/c1-3-7(5-9,6-10)4-8-2/h9-10H,3-6H2,1-2H3 NCNHZWZTNPXPBU-UHFFFAOYSA-N NCNHZWZTNPXPBU UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5777600607981399 CCC(COC)(CS)CS 0.12181884951195943 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1-ethylpyrazol-4-yl)-3H-1,3,4-oxadiazol-2-one 137773121 InChI=1S/C7H8N4O2/c1-2-11-4-5(3-8-11)6-9-10-7(12)13-6/h3-4H,2H2,1H3,(H,10,12) OBYQZRCWLYKSND-UHFFFAOYSA-N OBYQZRCWLYKSND UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.577143456644176 CCN1C=C(C=N1)C2=NNC(=O)O2 0.12168884051040882 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 [[amino(phenyl)methylidene]amino]-hydroxyimino-oxidoazanium 136830881 InChI=1S/C7H8N4O2/c8-7(9-11(13)10-12)6-4-2-1-3-5-6/h1-5,12H,(H2,8,9,10) XPLRCPYIYOJDQG-UHFFFAOYSA-N XPLRCPYIYOJDQG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4703080444897397 C1=CC=C(C=C1)C(=N[N+](=NO)[O-])N 0.12163884062176286 0.0 1.6 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 [[amino(phenyl)methylidene]amino]-hydroxyimino-oxidoazanium 136830881 InChI=1S/C7H8N4O2/c8-7(9-11(13)10-12)6-4-2-1-3-5-6/h1-5,12H,(H2,8,9,10) XPLRCPYIYOJDQG-UHFFFAOYSA-N XPLRCPYIYOJDQG UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4703080444897397 C1=CC=C(C=C1)C(=N[N+](=NO)[O-])N 0.12163884062176286 0.0 1.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-oxo-N-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxamide 131153259 InChI=1S/C7H8N4O2/c12-5-1-4(2-5)6(13)10-7-8-3-9-11-7/h3-4H,1-2H2,(H2,8,9,10,11,13) QYZCKTMAZUZPQG-UHFFFAOYSA-N QYZCKTMAZUZPQG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5766210548814842 C1C(CC1=O)C(=O)NC2=NC=NN2 0.12157869377990235 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,6-dimethyl-7,9-dihydropurine-2,8-dione 45120813 InChI=1S/C7H8N4O2/c1-3-4-5(9-6(12)8-4)10-7(13)11(3)2/h1-2H3,(H2,8,9,10,12,13) YDEDPEUPZMOWEP-UHFFFAOYSA-N YDEDPEUPZMOWEP UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5763715988261455 CC1=C2C(=NC(=O)N1C)NC(=O)N2 0.12152609677341637 0.0 -0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-3-(2-methylsulfanylethylsulfanyl)propan-1-ol 115778200 InChI=1S/C7H16OS2/c1-7(5-8)6-10-4-3-9-2/h7-8H,3-6H2,1-2H3 ATTZJHBQOVHULT-UHFFFAOYSA-N ATTZJHBQOVHULT UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5763532816212235 CC(CO)CSCCSC 0.12152223464970571 0.0 1.6 @@ -1741,7 +1743,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methoxyethylsulfanyl)-2-methylpropane-1-thiol 80041052 InChI=1S/C7H16OS2/c1-7(5-9)6-10-4-3-8-2/h7,9H,3-6H2,1-2H3 RNDCRGLVRUHZNR-UHFFFAOYSA-N RNDCRGLVRUHZNR UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5734696402441716 CC(CS)CSCCOC 0.12091422814528885 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-3-(2-methylsulfanylethoxy)propane-1-thiol 131019257 InChI=1S/C7H16OS2/c1-7(6-9)5-8-3-4-10-2/h7,9H,3-6H2,1-2H3 UKWDXSZCASMCGY-UHFFFAOYSA-N UKWDXSZCASMCGY UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5734696402441716 CC(COCCSC)CS 0.12091422814528885 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(disulfanyl)-6-methoxyhexane 130474732 InChI=1S/C7H16OS2/c1-8-6-4-2-3-5-7-10-9/h9H,2-7H2,1H3 FRBDBGPALSMEBX-UHFFFAOYSA-N FRBDBGPALSMEBX UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.5731045014561407 COCCCCCCSS 0.12083723980689684 0.0 2.2 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 (N-nitrosoanilino)urea 15761657 InChI=1S/C7H8N4O2/c8-7(12)9-11(10-13)6-4-2-1-3-5-6/h1-5H,(H3,8,9,12) ACGGWYQMZJHKMH-UHFFFAOYSA-N ACGGWYQMZJHKMH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4663292653880239 C1=CC=C(C=C1)N(NC(=O)N)N=O 0.12079992785239684 0.0 0.7 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 (N-nitrosoanilino)urea 15761657 InChI=1S/C7H8N4O2/c8-7(12)9-11(10-13)6-4-2-1-3-5-6/h1-5H,(H3,8,9,12) ACGGWYQMZJHKMH-UHFFFAOYSA-N ACGGWYQMZJHKMH UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4663292653880239 C1=CC=C(C=C1)N(NC(=O)N)N=O 0.12079992785239684 0.0 0.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[2-(3-amino-1,2,4-oxadiazol-5-yl)ethyl]prop-2-ynamide 131017958 InChI=1S/C7H8N4O2/c1-2-5(12)9-4-3-6-10-7(8)11-13-6/h1H,3-4H2,(H2,8,11)(H,9,12) HRKRDTIUNJREOZ-UHFFFAOYSA-N HRKRDTIUNJREOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5724073817978385 C#CC(=O)NCCC1=NC(=NO1)N 0.12069025437036593 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 7,9-dimethyl-6-oxo-1H-purin-9-ium-2-olate 135422154 InChI=1S/C7H8N4O2/c1-10-3-11(2)5-4(10)6(12)9-7(13)8-5/h3H,1-2H3,(H-,8,9,12,13) JCRRNNFJKJUYLQ-UHFFFAOYSA-N JCRRNNFJKJUYLQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5721967922602699 CN1C=[N+](C2=C1C(=O)NC(=N2)[O-])C 0.12064585224407423 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,6-dimethyl-7,9-dihydropurine-2,8-dione 136163672 InChI=1S/C7H8N4O2/c1-3-4-5(10-6(12)9-4)11(2)7(13)8-3/h1-2H3,(H2,9,10,12) MGMWDRAICZKFJX-UHFFFAOYSA-N MGMWDRAICZKFJX UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5720886032320672 CC1=NC(=O)N(C2=C1NC(=O)N2)C 0.12062304093564413 0.0 -1.2 @@ -1912,6 +1914,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2,5-dimethylpyrazol-3-yl)-3H-1,3,4-oxadiazol-2-one 57927618 InChI=1S/C7H8N4O2/c1-4-3-5(11(2)10-4)6-8-9-7(12)13-6/h3H,1-2H3,(H,9,12) ONCXOILJGKAXQF-UHFFFAOYSA-N ONCXOILJGKAXQF UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5443180217955965 CC1=NN(C(=C1)C2=NNC(=O)O2)C 0.11476770320912204 0.0 0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(1,5-dimethylpyrazol-3-yl)-3H-1,3,4-oxadiazol-2-one 137773132 InChI=1S/C7H8N4O2/c1-4-3-5(10-11(4)2)6-8-9-7(12)13-6/h3H,1-2H3,(H,9,12) AMUFDXNJPHWPIN-UHFFFAOYSA-N AMUFDXNJPHWPIN UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5443180217955965 CC1=CC(=NN1C)C2=NNC(=O)O2 0.11476770320912204 0.0 0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methylpyrimidine-4,5-dicarboxamide 295768 InChI=1S/C7H8N4O2/c1-3-10-2-4(6(8)12)5(11-3)7(9)13/h2H,1H3,(H2,8,12)(H2,9,13) FLJBOKYSKRYNLW-UHFFFAOYSA-N FLJBOKYSKRYNLW UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.544278074523483 CC1=NC=C(C(=N1)C(=O)N)C(=O)N 0.11475928045535243 0.0 -1.3 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (4-fluorocyclohexyl)methanesulfinic acid 146014298 InChI=1S/C7H13FO2S/c8-7-3-1-6(2-4-7)5-11(9)10/h6-7H,1-5H2,(H,9,10) DAABDFAOHKACIF-UHFFFAOYSA-N DAABDFAOHKACIF UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.544120386698827 C1CC(CCC1CS(=O)O)F 0.11472603248498374 0.0 1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5S)-5-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 130695616 InChI=1S/C7H8N4O2/c1-4-6(12)11(7(13)10-4)5-2-8-9-3-5/h2-4H,1H3,(H,8,9)(H,10,13)/t4-/m0/s1 VICYGSDVZJKJDG-BYPYZUCNSA-N VICYGSDVZJKJDG BYPYZUCNSA 2 C7H8N4O2 180.064726 0 5 0.5436344031715219 C[C@H]1C(=O)N(C(=O)N1)C2=CNN=C2 0.11462356442220992 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5R)-5-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 130892103 InChI=1S/C7H8N4O2/c1-4-6(12)11(7(13)10-4)5-2-8-9-3-5/h2-4H,1H3,(H,8,9)(H,10,13)/t4-/m1/s1 VICYGSDVZJKJDG-SCSAIBSYSA-N VICYGSDVZJKJDG SCSAIBSYSA 2 C7H8N4O2 180.064726 0 5 0.5436344031715219 C[C@@H]1C(=O)N(C(=O)N1)C2=CNN=C2 0.11462356442220992 0.0 -0.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione 130930667 InChI=1S/C7H8N4O2/c1-4-6(12)11(7(13)10-4)5-2-8-9-3-5/h2-4H,1H3,(H,8,9)(H,10,13) VICYGSDVZJKJDG-UHFFFAOYSA-N VICYGSDVZJKJDG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5436344031715219 CC1C(=O)N(C(=O)N1)C2=CNN=C2 0.11462356442220992 0.0 -0.6 @@ -1955,13 +1958,13 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl (1E)-N-(3-amino-4-cyano-1,2-oxazol-5-yl)methanimidate 22719638 InChI=1S/C7H8N4O2/c1-2-12-4-10-7-5(3-8)6(9)11-13-7/h4H,2H2,1H3,(H2,9,11)/b10-4+ MRKZOEYSXJXDGJ-ONNFQVAWSA-N MRKZOEYSXJXDGJ ONNFQVAWSA 2 C7H8N4O2 180.064726 0 5 0.540699774134972 CCO/C=N/C1=C(C(=NO1)N)C#N 0.11400480733387287 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethyl N-(3-amino-4-cyano-1,2-oxazol-5-yl)methanimidate 54087391 InChI=1S/C7H8N4O2/c1-2-12-4-10-7-5(3-8)6(9)11-13-7/h4H,2H2,1H3,(H2,9,11) MRKZOEYSXJXDGJ-UHFFFAOYSA-N MRKZOEYSXJXDGJ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.540699774134972 CCOC=NC1=C(C(=NO1)N)C#N 0.11400480733387287 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methanimidoyl-6-methoxy-5-nitrosopyridin-2-amine 144966816 InChI=1S/C7H8N4O2/c1-13-7-5(11-12)2-4(3-8)6(9)10-7/h2-3,8H,1H3,(H2,9,10) IKBRZUGQNCORCQ-UHFFFAOYSA-N IKBRZUGQNCORCQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5405863556715269 COC1=C(C=C(C(=N1)N)C=N)N=O 0.11398089341585088 0.0 -0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 1-nitro-1-phenylguanidine 19805061 InChI=1S/C7H8N4O2/c8-7(9)10(11(12)13)6-4-2-1-3-5-6/h1-5H,(H3,8,9) PQXUSNYJJTUETQ-UHFFFAOYSA-N PQXUSNYJJTUETQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4337834251306246 C1=CC=C(C=C1)N(C(=N)N)[N+](=O)[O-] 0.11393774217088849 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 1-nitro-1-phenylguanidine 19805061 InChI=1S/C7H8N4O2/c8-7(9)10(11(12)13)6-4-2-1-3-5-6/h1-5H,(H3,8,9) PQXUSNYJJTUETQ-UHFFFAOYSA-N PQXUSNYJJTUETQ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4337834251306246 C1=CC=C(C=C1)N(C(=N)N)[N+](=O)[O-] 0.11393774217088849 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-ethyl-7-methylpyrazolo[4,3-c][1,2,5]oxadiazin-3-one 10241394 InChI=1S/C7H8N4O2/c1-3-11-6-5(4(2)9-11)10-13-7(12)8-6/h3H2,1-2H3 JRWUCBOEJXNJBH-UHFFFAOYSA-N JRWUCBOEJXNJBH UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5403361287286415 CCN1C2=NC(=O)ON=C2C(=N1)C 0.11392813387020646 0.0 0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-(2,3-dihydro-1H-imidazol-2-yl)imidazole-1-carboxylic acid 140722579 InChI=1S/C7H8N4O2/c12-7(13)11-4-8-3-5(11)6-9-1-2-10-6/h1-4,6,9-10H,(H,12,13) CFVAQFREOSUZJB-UHFFFAOYSA-N CFVAQFREOSUZJB UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5403300245343268 C1=CNC(N1)C2=CN=CN2C(=O)O 0.11392684682047932 0.0 0.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 1-nitro-2-phenylguanidine 409903 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)N=C(N)N[N+](=O)[O-] 0.11389757365211094 0.0 1.0 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 2-nitro-1-phenylguanidine 135531049 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)NC(=N[N+](=O)[O-])N 0.11389757365211094 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 2-nitro-1-phenylguanidine 136199785 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)N/C(=N/[N+](=O)[O-])/N 0.11389757365211094 0.0 1.5 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487758 1937.0 2-nitro-1-phenylguanidine 136694814 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)N/C(=N\[N+](=O)[O-])/N 0.11389757365211094 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 1-nitro-2-phenylguanidine 409903 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)N=C(N)N[N+](=O)[O-] 0.11389757365211094 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 2-nitro-1-phenylguanidine 135531049 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)NC(=N[N+](=O)[O-])N 0.11389757365211094 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 2-nitro-1-phenylguanidine 136199785 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)N/C(=N/[N+](=O)[O-])/N 0.11389757365211094 0.0 1.5 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 101.0234_103.0 101.0234:[C2H2N3O2+H]- 10.490030981487761 1937.0 2-nitro-1-phenylguanidine 136694814 InChI=1S/C7H8N4O2/c8-7(10-11(12)13)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) HUDUGAFSLWBJOZ-UHFFFAOYSA-N HUDUGAFSLWBJOZ UHFFFAOYSA 2 C7H8N4O2 180.064726 1 5 0.4335929146641076 C1=CC=C(C=C1)N/C(=N\[N+](=O)[O-])/N 0.11389757365211094 0.0 1.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(4-formamidopyrimidin-5-yl)acetamide 118012350 InChI=1S/C7H8N4O2/c1-5(13)11-6-2-8-3-9-7(6)10-4-12/h2-4H,1H3,(H,11,13)(H,8,9,10,12) BMLWCDKDQIXZKY-UHFFFAOYSA-N BMLWCDKDQIXZKY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401506170034561 CC(=O)NC1=CN=CN=C1NC=O 0.1138890193199521 0.0 -1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3,3-dicyanopentanediamide 140334192 InChI=1S/C7H8N4O2/c8-3-7(4-9,1-5(10)12)2-6(11)13/h1-2H2,(H2,10,12)(H2,11,13) KRFQYWJDVJACNQ-UHFFFAOYSA-N KRFQYWJDVJACNQ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.5401129674362536 C(C(=O)N)C(CC(=O)N)(C#N)C#N 0.11388108102986866 0.0 -2.6 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [(Z)-1-pyrazin-2-ylethylideneamino]carbamic acid 88528452 InChI=1S/C7H8N4O2/c1-5(10-11-7(12)13)6-4-8-2-3-9-6/h2-4,11H,1H3,(H,12,13)/b10-5- OBZFXDXJVMWEKN-YHYXMXQVSA-N OBZFXDXJVMWEKN YHYXMXQVSA 2 C7H8N4O2 180.064726 0 5 0.5400912663595655 C/C(=N/NC(=O)O)/C1=NC=CN=C1 0.11387650542768589 0.0 -0.3 @@ -2415,7 +2418,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazole 68230696 InChI=1S/C7H8N4O2/c1-4-8-6(10-12-4)3-7-9-5(2)13-11-7/h3H2,1-2H3 AUPHQZPIBHRJLM-UHFFFAOYSA-N AUPHQZPIBHRJLM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4656553589641771 CC1=NC(=NO1)CC2=NOC(=N2)C 0.0981819338978392 0.0 1.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-methyl-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine 112712293 InChI=1S/C5H7F3N4/c1-9-2-4-11-10-3-12(4)5(6,7)8/h3,9H,2H2,1H3 PLFBPDPSYFIDGU-UHFFFAOYSA-N PLFBPDPSYFIDGU UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4655257016152516 CNCC1=NN=CN1C(F)(F)F 0.09815459606307256 0.0 -0.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-(2-methyl-4-nitroimidazol-2-yl)propanenitrile 53870089 InChI=1S/C7H8N4O2/c1-7(3-2-4-8)9-5-6(10-7)11(12)13/h5H,2-3H2,1H3 HCMSDWJKBGIMFV-UHFFFAOYSA-N HCMSDWJKBGIMFV UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4652962252904319 CC1(N=CC(=N1)[N+](=O)[O-])CCC#N 0.09810621171846912 0.0 0.3 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA (5-fluoro-2-methyl-3-nitrophenyl)-methylboron 68604016 InChI=1S/C8H8BFNO2/c1-5-7(9-2)3-6(10)4-8(5)11(12)13/h3-4H,1-2H3 MFBURBQZBRLRGL-UHFFFAOYSA-N MFBURBQZBRLRGL UHFFFAOYSA 2 C8H8BFNO2 180.063212 0 5 0.4652603181728773 [B](C)C1=CC(=CC(=C1C)[N+](=O)[O-])F 0.09809864081828651 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 68604016 InChI=1S/C8H8BFNO2/c1-5-7(9-2)3-6(10)4-8(5)11(12)13/h3-4H,1-2H3 MFBURBQZBRLRGL-UHFFFAOYSA-N MFBURBQZBRLRGL UHFFFAOYSA 2 C8H8BFNO2 180.063212 0 5 0.4652603181728773 [B](C)C1=CC(=CC(=C1C)[N+](=O)[O-])F 0.09809864081828651 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 5-nitro-2,3-dihydro-1H-benzimidazol-2-amine 102176680 InChI=1S/C7H8N4O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3,7,9-10H,8H2 HGPFJNJRGJLXCO-UHFFFAOYSA-N HGPFJNJRGJLXCO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4647293606855415 C1=CC2=C(C=C1[N+](=O)[O-])NC(N2)N 0.09798669014077228 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(2,3-dimethyl-5-nitroimidazol-4-yl)acetonitrile 103555238 InChI=1S/C7H8N4O2/c1-5-9-7(11(12)13)6(3-4-8)10(5)2/h3H2,1-2H3 JSQOKTZBJYAXFO-UHFFFAOYSA-N JSQOKTZBJYAXFO UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.46435329282456567 CC1=NC(=C(N1C)CC#N)[N+](=O)[O-] 0.09790739744252103 0.0 0.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 4-methylcyclohexane-1-sulfonyl fluoride 139363291 InChI=1S/C7H13FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,2-5H2,1H3 LCKZFOWVSUKAEI-UHFFFAOYSA-N LCKZFOWVSUKAEI UHFFFAOYSA 2 C7H13FO2S 180.062029 0 5 0.4636953877425569 CC1CCC(CC1)S(=O)(=O)F 0.09776868027320396 0.0 2.2 @@ -2467,6 +2470,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 3-methyl-5-(trifluoromethyl)imidazole-2,4-diamine 69341420 InChI=1S/C5H7F3N4/c1-12-3(9)2(5(6,7)8)11-4(12)10/h9H2,1H3,(H2,10,11) CYVGKBOMCANDMJ-UHFFFAOYSA-N CYVGKBOMCANDMJ UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.45681382394822906 CN1C(=C(N=C1N)C(F)(F)F)N 0.09631772469294092 0.0 0.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-ethylsulfanyl-3-ethylsulfinylpropane 14434024 InChI=1S/C7H16OS2/c1-3-9-6-5-7-10(8)4-2/h3-7H2,1-2H3 DSLLRYZMBWJPIB-UHFFFAOYSA-N DSLLRYZMBWJPIB UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4567323086560987 CCSCCCS(=O)CC 0.09630053745592208 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(3-nitropyrazol-1-yl)butanenitrile 61723176 InChI=1S/C7H8N4O2/c1-2-6(5-8)10-4-3-7(9-10)11(12)13/h3-4,6H,2H2,1H3 YVKAHEWOARZNTG-UHFFFAOYSA-N YVKAHEWOARZNTG UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.456049993916566 CCC(C#N)N1C=CC(=N1)[N+](=O)[O-] 0.09615667358886955 0.0 1.2 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA ethenyl-dimethyl-(2-sulfanyloxypropan-2-yl)-lambda4-sulfane 146625739 InChI=1S/C7H16OS2/c1-6-10(4,5)7(2,3)8-9/h6,9H,1H2,2-5H3 YPSDEKLUEGXKEC-UHFFFAOYSA-N YPSDEKLUEGXKEC UHFFFAOYSA 2 C7H16OS2 180.064257 0 5 0.4559457837972891 CC(C)(OS)S(C)(C)C=C 0.09613470122058179 0.0 2.4 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-[[(R)-propylsulfinyl]methylsulfanyl]propane 11275380 InChI=1S/C7H16OS2/c1-3-5-9-7-10(8)6-4-2/h3-7H2,1-2H3/t10-/m1/s1 VYJWOOCXMPYBDL-SNVBAGLBSA-N VYJWOOCXMPYBDL SNVBAGLBSA 2 C7H16OS2 180.064257 0 5 0.4556504473400812 CCCSC[S@](=O)CCC 0.09607243047901079 0.0 1.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA trimethyl(2-methylsulfonylethyl)silane 60095511 InChI=1S/C6H16O2SSi/c1-9(7,8)5-6-10(2,3)4/h5-6H2,1-4H3 UBPXQLZEVXHGDL-UHFFFAOYSA-N UBPXQLZEVXHGDL UHFFFAOYSA 2 C6H16O2SSi 180.064027 0 5 0.45442470304652116 C[Si](C)(C)CCS(=O)(=O)C 0.09581398623931887 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1,6-diamino-4-nitrocyclohexa-2,4-diene-1-carbonitrile 68459146 InChI=1S/C7H8N4O2/c8-4-7(10)2-1-5(11(12)13)3-6(7)9/h1-3,6H,9-10H2 XYBXYKRNNYOWCU-UHFFFAOYSA-N XYBXYKRNNYOWCU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4542015209647453 C1=CC(C(C=C1[N+](=O)[O-])N)(C#N)N 0.09576692901560553 0.0 -0.7 @@ -2480,6 +2484,7 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,4-difluorophenyl)-3H-pyrrol-1-ium 58667694 InChI=1S/C10H8F2N/c11-8-3-4-10(9(12)7-8)13-5-1-2-6-13/h1,3-7H,2H2/q+1 KXWCWCYEJXBVPW-UHFFFAOYSA-N KXWCWCYEJXBVPW UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.45080139354575927 C1C=C[N+](=C1)C2=C(C=C(C=C2)F)F 0.09505002309136638 0.0 1.7 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-[(E)-ethylideneamino]-5-nitropyridin-2-amine 12226831 InChI=1S/C7H8N4O2/c1-2-9-10-7-4-3-6(5-8-7)11(12)13/h2-5H,1H3,(H,8,10)/b9-2+ UUMAVJKTABDNPR-XNWCZRBMSA-N UUMAVJKTABDNPR XNWCZRBMSA 2 C7H8N4O2 180.064726 0 5 0.45065469712693446 C/C=N/NC1=NC=C(C=C1)[N+](=O)[O-] 0.09501909262354542 0.0 1.0 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(ethylideneamino)-5-nitropyridin-2-amine 67618072 InChI=1S/C7H8N4O2/c1-2-9-10-7-4-3-6(5-8-7)11(12)13/h2-5H,1H3,(H,8,10) UUMAVJKTABDNPR-UHFFFAOYSA-N UUMAVJKTABDNPR UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45065469712693446 CC=NNC1=NC=C(C=C1)[N+](=O)[O-] 0.09501909262354542 0.0 1.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-methyl-2-(3-nitropyrazol-1-yl)propanenitrile 146462212 InChI=1S/C7H8N4O2/c1-7(2,5-8)10-4-3-6(9-10)11(12)13/h3-4H,1-2H3 ZUMWURRKOAGVKZ-UHFFFAOYSA-N ZUMWURRKOAGVKZ UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.45045941631997605 CC(C)(C#N)N1C=CC(=N1)[N+](=O)[O-] 0.09497791829383738 0.0 0.9 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2,2,2-trifluoro-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine 66467497 InChI=1S/C5H7F3N4/c1-9-3(5(6,7)8)4-10-2-11-12-4/h2-3,9H,1H3,(H,10,11,12) ZFKWWNAMLBVHFO-UHFFFAOYSA-N ZFKWWNAMLBVHFO UHFFFAOYSA 2 C5H7F3N4 180.062281 0 5 0.4499907560051708 CNC(C1=NC=NN1)C(F)(F)F 0.09487910277467079 0.0 0.5 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-methyl-4-nitropyrazol-1-yl)propanenitrile 142796920 InChI=1S/C7H8N4O2/c1-5(3-8)10-6(2)7(4-9-10)11(12)13/h4-5H,1-2H3 GENGDEVKYBVYPU-UHFFFAOYSA-N GENGDEVKYBVYPU UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.44998619776061033 CC1=C(C=NN1C(C)C#N)[N+](=O)[O-] 0.09487814168347423 0.0 0.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-(5-methyl-3-nitropyrazol-1-yl)propanenitrile 130496629 InChI=1S/C7H8N4O2/c1-5-3-7(11(12)13)9-10(5)6(2)4-8/h3,6H,1-2H3 XQAVMQDOBJVPGM-UHFFFAOYSA-N XQAVMQDOBJVPGM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4499354978039307 CC1=CC(=NN1C(C)C#N)[N+](=O)[O-] 0.09486745176076741 0.0 1.1 @@ -2506,8 +2511,8 @@ [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-5-nitrobenzenecarboximidamide 23570805 InChI=1S/C7H8N4O2/c8-6-2-1-4(11(12)13)3-5(6)7(9)10/h1-3H,8H2,(H3,9,10) SANYQLJUVTZWIM-UHFFFAOYSA-N SANYQLJUVTZWIM UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4405038611414184 C1=CC(=C(C=C1[N+](=O)[O-])C(=N)N)N 0.0928788215227152 0.0 1.1 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 2-amino-4-nitrobenzenecarboximidamide 130121705 InChI=1S/C7H8N4O2/c8-6-3-4(11(12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H3,9,10) NTCIMCGJFBXXJK-UHFFFAOYSA-N NTCIMCGJFBXXJK UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4405038611414184 C1=CC(=C(C=C1[N+](=O)[O-])N)C(=N)N 0.0928788215227152 0.0 1.3 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(methyldiazenyl)-2-nitroaniline 71366356 InChI=1S/C7H8N4O2/c1-8-10-9-6-4-2-3-5-7(6)11(12)13/h2-5H,1H3,(H,8,9) XTLWCVOSWCIKQY-UHFFFAOYSA-N XTLWCVOSWCIKQY UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4394875049285973 CN=NNC1=CC=CC=C1[N+](=O)[O-] 0.0926645260860089 0.0 2.6 -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [3-(4-formylpyrrol-1-ium-3-yl)phenyl]boron 123325304 InChI=1S/C11H7BNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-7H/q+1 ITSFZGAUQXSQLQ-UHFFFAOYSA-N ITSFZGAUQXSQLQ UHFFFAOYSA 2 C11H7BNO 180.062069 0 5 0.4393393288146 [B]C1=CC(=CC=C1)C2=C(C=[N+]=C2)C=O 0.09263328362922267 0.0 NA -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA [6-chloro-5-(propan-2-ylamino)pyridin-3-yl]boron 88247312 InChI=1S/C8H10BClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10/h3-5,12H,1-2H3 KARJYHBOTAPAEP-UHFFFAOYSA-N KARJYHBOTAPAEP UHFFFAOYSA 2 C8H10BClN2 180.062556 0 5 0.43923442980502786 [B]C1=CC(=C(N=C1)Cl)NC(C)C 0.09261116601063309 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 123325304 InChI=1S/C11H7BNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-7H/q+1 ITSFZGAUQXSQLQ-UHFFFAOYSA-N ITSFZGAUQXSQLQ UHFFFAOYSA 2 C11H7BNO 180.062069 0 5 0.4393393288146 [B]C1=CC(=CC=C1)C2=C(C=[N+]=C2)C=O 0.09263328362922267 0.0 NA +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA NA 88247312 InChI=1S/C8H10BClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10/h3-5,12H,1-2H3 KARJYHBOTAPAEP-UHFFFAOYSA-N KARJYHBOTAPAEP UHFFFAOYSA 2 C8H10BClN2 180.062556 0 5 0.43923442980502786 [B]C1=CC(=C(N=C1)Cl)NC(C)C 0.09261116601063309 0.0 NA [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA N-(methyldiazenyl)-4-nitroaniline 94508 InChI=1S/C7H8N4O2/c1-8-10-9-6-2-4-7(5-3-6)11(12)13/h2-5H,1H3,(H,8,9) BDSNQOSDUXHMCI-UHFFFAOYSA-N BDSNQOSDUXHMCI UHFFFAOYSA 2 C7H8N4O2 180.064726 0 5 0.4388490767373334 CN=NNC1=CC=C(C=C1)[N+](=O)[O-] 0.09252991555642621 0.0 2.2 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,5-difluorophenyl)-1H-pyrrol-1-ium 23123375 InChI=1S/C10H7F2N/c11-8-3-4-9(12)10(7-8)13-5-1-2-6-13/h1-7H/p+1 HYQPJXOHMPYAIQ-UHFFFAOYSA-O HYQPJXOHMPYAIQ UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.4385212371694085 C1=C[NH+](C=C1)C2=C(C=CC(=C2)F)F 0.09246079163855978 0.0 2.8 [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result NA NA 0.0 NA 1-(2,3-difluorophenyl)-1H-pyrrol-1-ium 23123435 InChI=1S/C10H7F2N/c11-8-4-3-5-9(10(8)12)13-6-1-2-7-13/h1-7H/p+1 BVZJJASLXCRPHD-UHFFFAOYSA-O BVZJJASLXCRPHD UHFFFAOYSA 2 C10H8F2N 180.062481 0 5 0.4385212371694085 C1=C[NH+](C=C1)C2=C(C(=CC=C2)F)F 0.09246079163855978 0.0 2.8
--- a/test-data/metfrag_massbank.tabular Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/metfrag_massbank.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -1,13 +1,13 @@ adduct name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score -[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651393817 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 0.21393611414493724 CS(=O)C 2.0 -[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651393817 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 0.21393611414493724 CS(C)=O 2.0 -[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929023 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 0.14080908903149097 CS(=O)C 2.0 -[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929023 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 0.14080908903149097 CS(C)=O 2.0 -[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.21939470601694 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 0.21833426500502406 CS(=O)C 2.0 -[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.21939470601694 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 0.21833426500502406 CS(C)=O 2.0 +[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651392046 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 0.21393611414493724 CS(=O)C 2.0 +[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651392046 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 0.21393611414493724 CS(C)=O 2.0 +[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.3466190392 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 0.14080908903149097 CS(=O)C 2.0 +[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.3466190392 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 0.14080908903149097 CS(C)=O 2.0 +[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.2193947059513 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 0.21833426500502406 CS(=O)C 2.0 +[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.2193947059513 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 0.21833426500502406 CS(C)=O 2.0 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 1.382021738987827 O=C1CCCN1 1.0 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 1.259881333913003 CC(C)(O)C#N 0.9116219364506684 -[M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.14129547353099 796.0 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 1.5355220212517242 CC(C)(O)C#N 1.9157496211754683 +[M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.141295473506776 796.0 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 1.5355220212517242 CC(C)(O)C#N 1.9157496211754683 [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 10 1.6767924176487323 O=C1CCCN1 1.0 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 5 1.3746691837774077 O=C1CCCN1 1.0 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 5 1.2539223673403028 CC(C)(O)C#N 0.9121630004789162
--- a/test-data/metfrag_msp.tabular Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/metfrag_msp.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -1,13 +1,13 @@ adduct name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score -[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651393817 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 0.21393611414493724 CS(=O)C 2.0 -[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651393817 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 0.21393611414493724 CS(C)=O 2.0 -[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929023 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 0.14080908903149097 CS(=O)C 2.0 -[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.34661903929023 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 0.14080908903149097 CS(C)=O 2.0 -[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.21939470601694 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 0.21833426500502406 CS(=O)C 2.0 -[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.21939470601694 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 0.21833426500502406 CS(C)=O 2.0 +[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651392046 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 5 0.21393611414493724 CS(=O)C 2.0 +[M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 5_metfrag_result 61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0 61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+ 282.1697651392046 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 5 0.21393611414493724 CS(C)=O 2.0 +[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.3466190392 272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 2 4 0.14080908903149097 CS(=O)C 2.0 +[M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 6_metfrag_result 62.9906845092773_74.1;63.9986686706543_999.0 62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+ 245.3466190392 272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 2 4 0.14080908903149097 CS(C)=O 2.0 +[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.2193947059513 622.0;272.0;272.0 679 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.014 test 3 8 0.21833426500502406 CS(=O)C 2.0 +[M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 7_metfrag_result 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.2193947059513 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 0.21833426500502406 CS(C)=O 2.0 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 1.382021738987827 O=C1CCCN1 1.0 [M+H]+ MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA 9_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 1.259881333913003 CC(C)(O)C#N 0.9116219364506684 -[M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.14129547353099 796.0 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 1.5355220212517242 CC(C)(O)C#N 1.9157496211754683 +[M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result 53.9984169006348_183.7 53.9984169006348:[C2HNO-H]+ 28.141295473506776 796.0 HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 1 10 1.5355220212517242 CC(C)(O)C#N 1.9157496211754683 [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 10_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 10 1.6767924176487323 O=C1CCCN1 1.0 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 5 1.3746691837774077 O=C1CCCN1 1.0 [M+H]+ MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA 11_metfrag_result NA NA 0.0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 5 1.2539223673403028 CC(C)(O)C#N 0.9121630004789162
--- a/test-data/winter_pos.tabular Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/winter_pos.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -1,45 +1,45 @@ -adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA dimethyl(dipropyl)-lambda4-sulfane 71774044 InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3 OPMSGHPOQIQQRS-UHFFFAOYSA-N OPMSGHPOQIQQRS UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCS(C)(C)CCC 1.0 2.7 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA butyl-ethyl-dimethyl-lambda4-sulfane 90984195 InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 HCGXHQGSWBNABQ-UHFFFAOYSA-N HCGXHQGSWBNABQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCCS(C)(C)CC 1.0 2.5 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(3-methylbutyl)-lambda4-sulfane 118334050 InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 DFXVYXYADDYUJD-UHFFFAOYSA-N DFXVYXYADDYUJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3692650195260169 CC(C)CCS(C)(C)C 0.9971719904536216 2.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA butyl-trimethyl-methylidene-lambda6-sulfane 123293059 InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3 VKPVIYIHVYLQST-UHFFFAOYSA-N VKPVIYIHVYLQST UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3684934475101417 CCCCS(=C)(C)(C)C 0.9950884191371828 2.8 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(pentyl)-lambda4-sulfane 123234955 InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3 DOMKJZGKNOYRJJ-UHFFFAOYSA-N DOMKJZGKNOYRJJ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36833824834252354 CCCCCS(C)(C)C 0.9946693156350715 2.7 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(2-methylbutyl)-lambda4-sulfane 89554176 InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3 VYPWEAXBOOOKCI-UHFFFAOYSA-N VYPWEAXBOOOKCI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCC(C)CS(C)(C)C 0.9912983521093177 2.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA ethyl-dimethyl-(2-methylpropyl)-lambda4-sulfane 123581531 InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3 HCQWOWHBTFNYPP-UHFFFAOYSA-N HCQWOWHBTFNYPP UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCS(C)(C)CC(C)C 0.9912983521093177 2.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA diethyl-methyl-propyl-lambda4-sulfane 87264764 InChI=1S/C8H20S/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3 FEBVEQKYAVNHNG-UHFFFAOYSA-N FEBVEQKYAVNHNG UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3665198706303188 CCCS(C)(CC)CC 0.9897589254632564 2.5 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA dimethyl-propan-2-yl-propyl-lambda4-sulfane 123984437 InChI=1S/C8H20S/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3 YKCWUJTZJUTSRN-UHFFFAOYSA-N YKCWUJTZJUTSRN UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36642602760587445 CCCS(C)(C)C(C)C 0.9895055095410131 2.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(pentan-2-yl)-lambda4-sulfane 123872005 InChI=1S/C8H20S/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 KBFUVSMTQRNXGQ-UHFFFAOYSA-N KBFUVSMTQRNXGQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.366385855541442 CCCC(C)S(C)(C)C 0.9893970279483019 2.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA tert-butyl-ethyl-dimethyl-lambda4-sulfane 123948136 InChI=1S/C8H20S/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3 ZYNXVEVNBFJHMI-UHFFFAOYSA-N ZYNXVEVNBFJHMI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3656746377878431 CCS(C)(C)C(C)(C)C 0.9874764387088648 2.3 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA 2,2-dimethylpropyl(trimethyl)-lambda4-sulfane 123803452 InChI=1S/C8H20S/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3 ZHZXMNSILACQJD-UHFFFAOYSA-N ZHZXMNSILACQJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3645577651336168 CC(C)(C)CS(C)(C)C 0.9844604093835646 2.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA tert-butyl-trimethyl-methylidene-lambda6-sulfane 123238142 InChI=1S/C8H20S/c1-8(2,3)9(4,5,6)7/h4H2,1-3,5-7H3 MHTHCHOFVCHNNE-UHFFFAOYSA-N MHTHCHOFVCHNNE UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.363968756582747 CC(C)(C)S(=C)(C)(C)C 0.9828698367649641 2.5 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(3-methylbutan-2-yl)-lambda4-sulfane 123783676 InChI=1S/C8H20S/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3 ZCBRJDQJQQIBLD-UHFFFAOYSA-N ZCBRJDQJQQIBLD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36132428341748574 CC(C)C(C)S(C)(C)C 0.975728638897672 2.7 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA diethyl-methyl-propan-2-yl-lambda4-sulfane 124024892 InChI=1S/C8H20S/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3 DDEBKFCAMMLLID-UHFFFAOYSA-N DDEBKFCAMMLLID UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3610802334198222 CCS(C)(CC)C(C)C 0.975069600513119 2.4 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA tetraethyl-lambda4-sulfane 71333882 InChI=1S/C8H20S/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3 SXWKZTWDTIPKBA-UHFFFAOYSA-N SXWKZTWDTIPKBA UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.35724440181125217 CCS(CC)(CC)CC 0.9647112301343802 2.4 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA dimethyl-di(propan-2-yl)-lambda4-sulfane 101143022 InChI=1S/C8H20S/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3 UNWDWRIMCKJGJD-UHFFFAOYSA-N UNWDWRIMCKJGJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.35555738250851343 CC(C)S(C)(C)C(C)C 0.9601555633176182 2.5 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 1,1,1,1-tetramethylthietan-3-ol 139634225 InChI=1S/C7H18OS/c1-9(2,3,4)5-7(8)6-9/h7-8H,5-6H2,1-4H3 RDJCBQXIHIERFQ-UHFFFAOYSA-N RDJCBQXIHIERFQ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02291850823952845 CS1(CC(C1)O)(C)(C)C 1.99256601605977 0.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 4-(trimethyl-lambda4-sulfanyl)butan-1-ol 123568211 InChI=1S/C7H18OS/c1-9(2,3)7-5-4-6-8/h8H,4-7H2,1-3H3 BNLKZPOOXDSOSY-UHFFFAOYSA-N BNLKZPOOXDSOSY UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02285707299681623 CS(C)(C)CCCCO 1.989905348381611 0.9 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 3-(trimethyl-lambda4-sulfanyl)butan-1-ol 123308333 InChI=1S/C7H18OS/c1-7(5-6-8)9(2,3)4/h7-8H,5-6H2,1-4H3 RTUNNSJJHQVEDQ-UHFFFAOYSA-N RTUNNSJJHQVEDQ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02280525796760155 CC(CCO)S(C)(C)C 1.9876613176365847 1.0 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 hydroxy-methyl-dipropyl-lambda4-sulfane 145827655 InChI=1S/C7H18OS/c1-4-6-9(3,8)7-5-2/h8H,4-7H2,1-3H3 JMAAOSMUUSCUPP-UHFFFAOYSA-N JMAAOSMUUSCUPP UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022774283167008764 CCCS(C)(CCC)O 1.986319845752756 2.2 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 ethyl-(2-methoxyethyl)-dimethyl-lambda4-sulfane 123245344 InChI=1S/C7H18OS/c1-5-9(3,4)7-6-8-2/h5-7H2,1-4H3 BUTLEZPSEDCLSW-UHFFFAOYSA-N BUTLEZPSEDCLSW UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022768507738827885 CCS(C)(C)CCOC 1.986069720671288 1.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 2-ethoxyethyl(trimethyl)-lambda4-sulfane 126638770 InChI=1S/C7H18OS/c1-5-8-6-7-9(2,3)4/h5-7H2,1-4H3 SYRVDUPDGZOMBC-UHFFFAOYSA-N SYRVDUPDGZOMBC UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022768507738827885 CCOCCS(C)(C)C 1.986069720671288 1.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 ethyl-dimethyl-propan-2-yloxy-lambda4-sulfane 123525692 InChI=1S/C7H18OS/c1-6-9(4,5)8-7(2)3/h7H,6H2,1-5H3 COLZSXHTNPWOHW-UHFFFAOYSA-N COLZSXHTNPWOHW UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02275347079041175 CCS(C)(C)OC(C)C 1.9854184931207377 2.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 ethyl-hydroxy-methyl-(2-methylpropyl)-lambda4-sulfane 58695816 InChI=1S/C7H18OS/c1-5-9(4,8)6-7(2)3/h7-8H,5-6H2,1-4H3 YVEZQQHMNVRXPO-UHFFFAOYSA-N YVEZQQHMNVRXPO UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02274981259438194 CCS(C)(CC(C)C)O 1.98526006216959 2.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 2,2-dimethylpropyl-hydroxy-dimethyl-lambda4-sulfane 143070535 InChI=1S/C7H18OS/c1-7(2,3)6-9(4,5)8/h8H,6H2,1-5H3 MVOMFCIMMBQYKM-UHFFFAOYSA-N MVOMFCIMMBQYKM UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022749044759817018 CC(C)(C)CS(C)(C)O 1.9852268084129696 2.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 tert-butyl-ethyl-hydroxy-methyl-lambda4-sulfane 142602537 InChI=1S/C7H18OS/c1-6-9(5,8)7(2,3)4/h8H,6H2,1-5H3 TZDHISQCJGLDBZ-UHFFFAOYSA-N TZDHISQCJGLDBZ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022748542081913733 CCS(C)(C(C)(C)C)O 1.9852050381913386 1.8 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 butyl-methoxy-dimethyl-lambda4-sulfane 141802437 InChI=1S/C7H18OS/c1-5-6-7-9(3,4)8-2/h5-7H2,1-4H3 GJVFDMBNKKTCDD-UHFFFAOYSA-N GJVFDMBNKKTCDD UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022745925867748637 CCCCS(C)(C)OC 1.9850917339027756 2.2 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 butyl-trimethyl-oxo-lambda6-sulfane 89211123 InChI=1S/C7H18OS/c1-5-6-7-9(2,3,4)8/h5-7H2,1-4H3 BGTWRHYGGYOOIX-UHFFFAOYSA-N BGTWRHYGGYOOIX UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02269542462733793 CCCCS(=O)(C)(C)C 1.9829046013688143 1.6 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 tert-butyl-methoxy-dimethyl-lambda4-sulfane 141894831 InChI=1S/C7H18OS/c1-7(2,3)9(5,6)8-4/h1-6H3 NWEBQXLTIWGOCS-UHFFFAOYSA-N NWEBQXLTIWGOCS UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022681718081604366 CC(C)(C)S(C)(C)OC 1.9823109915513464 1.9 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 hydroxy-methyl-di(propan-2-yl)-lambda4-sulfane 145827656 InChI=1S/C7H18OS/c1-6(2)9(5,8)7(3)4/h6-8H,1-5H3 AVXWUCXKQPABRA-UHFFFAOYSA-N AVXWUCXKQPABRA UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022670278991883636 CC(C)S(C)(C(C)C)O 1.9818155818330179 2.0 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C5H8BN4]+H+ 217.19878773449526 348.0 4-boranylimino-2,3-diimino-5-methylcyclopentan-1-amine 123610277 InChI=1S/C6H11BN4/c1-2-3(8)4(9)5(10)6(2)11-7/h2-3,9-10H,7-8H2,1H3 OJJUQUSLUAKVQC-UHFFFAOYSA-N OJJUQUSLUAKVQC UHFFFAOYSA 2 C6H11BN4 150.107676 1 1 0.022893311789094983 BN=C1C(C(C(=N)C1=N)N)C 1.8821208336749111 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 217.19878773449526 348.0 triethyl(methoxy)-lambda4-sulfane 143310805 InChI=1S/C7H18OS/c1-5-9(6-2,7-3)8-4/h5-7H2,1-4H3 QSHMRJFADGKMKZ-UHFFFAOYSA-N QSHMRJFADGKMKZ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022740280431331264 CCS(CC)(CC)OC 1.8754932764394985 2.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA 6-hydroxy-1-aza-6-boranuidabicyclo[4.4.0]deca-3,8-diene 139044256 InChI=1S/C8H13BNO/c11-9-5-1-3-7-10(9)8-4-2-6-9/h1-4,11H,5-8H2/q-1 DIGXBCMFCAGNEI-UHFFFAOYSA-N DIGXBCMFCAGNEI UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023090160119030666 [B-]12(CC=CCN1CC=CC2)O 1.0 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA spiro[1-azoniabicyclo[2.2.2]octane-3,2'-oxirane]-1-ylboron 22620779 InChI=1S/C8H13BNO/c9-10-3-1-7(2-4-10)8(5-10)6-11-8/h7H,1-6H2/q+1 PLFWYAVASHIDNJ-UHFFFAOYSA-N PLFWYAVASHIDNJ UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023087816756411212 [B][N+]12CCC(CC1)C3(C2)CO3 0.9998985125002436 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA (4-ethynylpiperidin-1-yl)-methoxyboron 88891894 InChI=1S/C8H13BNO/c1-3-8-4-6-10(7-5-8)9-11-2/h1,8H,4-7H2,2H3 KMQRCHOIXNGVRQ-UHFFFAOYSA-N KMQRCHOIXNGVRQ UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02306511967018231 [B](N1CCC(CC1)C#C)OC 0.9989155359374179 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA (6-propan-2-yl-4H-pyridin-1-ium-3-ylidene)borinic acid 140680971 InChI=1S/C8H12BNO/c1-6(2)8-4-3-7(9-11)5-10-8/h4-6,11H,3H2,1-2H3/p+1 UBGKRZUUANICLB-UHFFFAOYSA-O UBGKRZUUANICLB UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02303376056789623 B(=C1CC=C([NH+]=C1)C(C)C)O 0.9975574205270257 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA (1-propyl-3H-pyridin-1-ium-4-ylidene)borinic acid 68349908 InChI=1S/C8H13BNO/c1-2-5-10-6-3-8(9-11)4-7-10/h3,6-7,11H,2,4-5H2,1H3/q+1 SQSPCGRPLQBVME-UHFFFAOYSA-N SQSPCGRPLQBVME UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02302038444191081 B(=C1CC=[N+](C=C1)CCC)O 0.9969781206903652 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA (1-propan-2-yl-3H-pyridin-1-ium-4-ylidene)borinic acid 68196356 InChI=1S/C8H13BNO/c1-7(2)10-5-3-8(9-11)4-6-10/h3,5-7,11H,4H2,1-2H3/q+1 MTVNCMONVSIFOD-UHFFFAOYSA-N MTVNCMONVSIFOD UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02301995709621174 B(=C1CC=[N+](C=C1)C(C)C)O 0.9969596129928495 NA -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA 1-(difluoromethyl)-1-methylpiperidin-1-ium 24750697 InChI=1S/C7H14F2N/c1-10(7(8)9)5-3-2-4-6-10/h7H,2-6H2,1H3/q+1 SIBIOKOZJHIJMS-UHFFFAOYSA-N SIBIOKOZJHIJMS UHFFFAOYSA 2 C7H14F2N 150.109431 0 1 0.023002603052633866 C[N+]1(CCCCC1)C(F)F 0.9962080355465082 2.1 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA [(2S)-1-(3,3-difluorocyclobutyl)propan-2-yl]azanium 144763422 InChI=1S/C7H13F2N/c1-5(10)2-6-3-7(8,9)4-6/h5-6H,2-4,10H2,1H3/p+1/t5-/m0/s1 PFPVDGBOJWFZCE-YFKPBYRVSA-O PFPVDGBOJWFZCE YFKPBYRVSA 2 C7H14F2N 150.109431 0 1 0.022930394247447423 C[C@@H](CC1CC(C1)(F)F)[NH3+] 0.9930807811310254 1.5 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA [1-(2,2-difluoroethylcarbamoyl)cyclopropyl]azanium 140645036 InChI=1S/C6H10F2N2O/c7-4(8)3-10-5(11)6(9)1-2-6/h4H,1-3,9H2,(H,10,11)/p+1 VBDLBVWQUBMPID-UHFFFAOYSA-O VBDLBVWQUBMPID UHFFFAOYSA 2 C6H11F2N2O 165.083944 0 4 1.5659197717037268 C1CC1(C(=O)NCC(F)F)[NH3+] 1.0 -0.2 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA 2-methylphosphanyl-N-(2-methylphosphanylethyl)ethanamine 5366868 InChI=1S/C6H17NP2/c1-8-5-3-7-4-6-9-2/h7-9H,3-6H2,1-2H3 RVTLJXOPJDPRHE-UHFFFAOYSA-N RVTLJXOPJDPRHE UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.4513834802368626 CPCCNCCPC 0.9268568584824444 -0.8 -[M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA [6-(dimethylamino)pyridin-3-yl]oxy-hydroxyboron 58378282 InChI=1S/C7H10BN2O2/c1-10(2)7-4-3-6(5-9-7)12-8-11/h3-5,11H,1-2H3 QHOASYSLTRWFLE-UHFFFAOYSA-N QHOASYSLTRWFLE UHFFFAOYSA 2 C7H10BN2O2 165.083533 0 4 1.4368216184360907 [B](O)OC1=CN=C(C=C1)N(C)C 0.9175576197449906 NA +AlignmentID MetFragCLIString name num_peaks precursor_mz precursor_type retention_time sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA dimethyl(dipropyl)-lambda4-sulfane 71774044 InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3 OPMSGHPOQIQQRS-UHFFFAOYSA-N OPMSGHPOQIQQRS UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCS(C)(C)CCC 1.0 2.7 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA butyl-ethyl-dimethyl-lambda4-sulfane 90984195 InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 HCGXHQGSWBNABQ-UHFFFAOYSA-N HCGXHQGSWBNABQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCCS(C)(C)CC 1.0 2.5 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA trimethyl(3-methylbutyl)-lambda4-sulfane 118334050 InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 DFXVYXYADDYUJD-UHFFFAOYSA-N DFXVYXYADDYUJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3692650195260169 CC(C)CCS(C)(C)C 0.9971719904536216 2.6 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA butyl-trimethyl-methylidene-lambda6-sulfane 123293059 InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3 VKPVIYIHVYLQST-UHFFFAOYSA-N VKPVIYIHVYLQST UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3684934475101417 CCCCS(=C)(C)(C)C 0.9950884191371828 2.8 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA trimethyl(pentyl)-lambda4-sulfane 123234955 InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3 DOMKJZGKNOYRJJ-UHFFFAOYSA-N DOMKJZGKNOYRJJ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36833824834252354 CCCCCS(C)(C)C 0.9946693156350715 2.7 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA trimethyl(2-methylbutyl)-lambda4-sulfane 89554176 InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3 VYPWEAXBOOOKCI-UHFFFAOYSA-N VYPWEAXBOOOKCI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCC(C)CS(C)(C)C 0.9912983521093177 2.6 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA ethyl-dimethyl-(2-methylpropyl)-lambda4-sulfane 123581531 InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3 HCQWOWHBTFNYPP-UHFFFAOYSA-N HCQWOWHBTFNYPP UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCS(C)(C)CC(C)C 0.9912983521093177 2.6 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA diethyl-methyl-propyl-lambda4-sulfane 87264764 InChI=1S/C8H20S/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3 FEBVEQKYAVNHNG-UHFFFAOYSA-N FEBVEQKYAVNHNG UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3665198706303188 CCCS(C)(CC)CC 0.9897589254632564 2.5 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA dimethyl-propan-2-yl-propyl-lambda4-sulfane 123984437 InChI=1S/C8H20S/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3 YKCWUJTZJUTSRN-UHFFFAOYSA-N YKCWUJTZJUTSRN UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36642602760587445 CCCS(C)(C)C(C)C 0.9895055095410131 2.6 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA trimethyl(pentan-2-yl)-lambda4-sulfane 123872005 InChI=1S/C8H20S/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 KBFUVSMTQRNXGQ-UHFFFAOYSA-N KBFUVSMTQRNXGQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.366385855541442 CCCC(C)S(C)(C)C 0.9893970279483019 2.6 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA tert-butyl-ethyl-dimethyl-lambda4-sulfane 123948136 InChI=1S/C8H20S/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3 ZYNXVEVNBFJHMI-UHFFFAOYSA-N ZYNXVEVNBFJHMI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3656746377878431 CCS(C)(C)C(C)(C)C 0.9874764387088648 2.3 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA 2,2-dimethylpropyl(trimethyl)-lambda4-sulfane 123803452 InChI=1S/C8H20S/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3 ZHZXMNSILACQJD-UHFFFAOYSA-N ZHZXMNSILACQJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3645577651336168 CC(C)(C)CS(C)(C)C 0.9844604093835646 2.6 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA tert-butyl-trimethyl-methylidene-lambda6-sulfane 123238142 InChI=1S/C8H20S/c1-8(2,3)9(4,5,6)7/h4H2,1-3,5-7H3 MHTHCHOFVCHNNE-UHFFFAOYSA-N MHTHCHOFVCHNNE UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.363968756582747 CC(C)(C)S(=C)(C)(C)C 0.9828698367649641 2.5 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA trimethyl(3-methylbutan-2-yl)-lambda4-sulfane 123783676 InChI=1S/C8H20S/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3 ZCBRJDQJQQIBLD-UHFFFAOYSA-N ZCBRJDQJQQIBLD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36132428341748574 CC(C)C(C)S(C)(C)C 0.975728638897672 2.7 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA diethyl-methyl-propan-2-yl-lambda4-sulfane 124024892 InChI=1S/C8H20S/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3 DDEBKFCAMMLLID-UHFFFAOYSA-N DDEBKFCAMMLLID UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3610802334198222 CCS(C)(CC)C(C)C 0.975069600513119 2.4 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA tetraethyl-lambda4-sulfane 71333882 InChI=1S/C8H20S/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3 SXWKZTWDTIPKBA-UHFFFAOYSA-N SXWKZTWDTIPKBA UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.35724440181125217 CCS(CC)(CC)CC 0.9647112301343802 2.4 +1 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=1_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/1_tmpspec.txt NeutralPrecursorMass=148.12786092000002 PeakListString=121.099329887276_182;149.133267159026_510;150.14016979533_114 pos_27_winter_Marpol_27_2.E.3_01_17272:1 3 149.13513692 [M+H]+ 720.852 1_metfrag_result NA NA 0.0 NA dimethyl-di(propan-2-yl)-lambda4-sulfane 101143022 InChI=1S/C8H20S/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3 UNWDWRIMCKJGJD-UHFFFAOYSA-N UNWDWRIMCKJGJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.35555738250851343 CC(C)S(C)(C)C(C)C 0.9601555633176182 2.5 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 1,1,1,1-tetramethylthietan-3-ol 139634225 InChI=1S/C7H18OS/c1-9(2,3,4)5-7(8)6-9/h7-8H,5-6H2,1-4H3 RDJCBQXIHIERFQ-UHFFFAOYSA-N RDJCBQXIHIERFQ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02291850823952845 CS1(CC(C1)O)(C)(C)C 1.99256601605977 0.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 4-(trimethyl-lambda4-sulfanyl)butan-1-ol 123568211 InChI=1S/C7H18OS/c1-9(2,3)7-5-4-6-8/h8H,4-7H2,1-3H3 BNLKZPOOXDSOSY-UHFFFAOYSA-N BNLKZPOOXDSOSY UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02285707299681623 CS(C)(C)CCCCO 1.989905348381611 0.9 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 3-(trimethyl-lambda4-sulfanyl)butan-1-ol 123308333 InChI=1S/C7H18OS/c1-7(5-6-8)9(2,3)4/h7-8H,5-6H2,1-4H3 RTUNNSJJHQVEDQ-UHFFFAOYSA-N RTUNNSJJHQVEDQ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02280525796760155 CC(CCO)S(C)(C)C 1.9876613176365847 1.0 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 hydroxy-methyl-dipropyl-lambda4-sulfane 145827655 InChI=1S/C7H18OS/c1-4-6-9(3,8)7-5-2/h8H,4-7H2,1-3H3 JMAAOSMUUSCUPP-UHFFFAOYSA-N JMAAOSMUUSCUPP UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022774283167008764 CCCS(C)(CCC)O 1.986319845752756 2.2 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 ethyl-(2-methoxyethyl)-dimethyl-lambda4-sulfane 123245344 InChI=1S/C7H18OS/c1-5-9(3,4)7-6-8-2/h5-7H2,1-4H3 BUTLEZPSEDCLSW-UHFFFAOYSA-N BUTLEZPSEDCLSW UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022768507738827885 CCS(C)(C)CCOC 1.986069720671288 1.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 2-ethoxyethyl(trimethyl)-lambda4-sulfane 126638770 InChI=1S/C7H18OS/c1-5-8-6-7-9(2,3)4/h5-7H2,1-4H3 SYRVDUPDGZOMBC-UHFFFAOYSA-N SYRVDUPDGZOMBC UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022768507738827885 CCOCCS(C)(C)C 1.986069720671288 1.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 ethyl-dimethyl-propan-2-yloxy-lambda4-sulfane 123525692 InChI=1S/C7H18OS/c1-6-9(4,5)8-7(2)3/h7H,6H2,1-5H3 COLZSXHTNPWOHW-UHFFFAOYSA-N COLZSXHTNPWOHW UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02275347079041175 CCS(C)(C)OC(C)C 1.9854184931207377 2.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 ethyl-hydroxy-methyl-(2-methylpropyl)-lambda4-sulfane 58695816 InChI=1S/C7H18OS/c1-5-9(4,8)6-7(2)3/h7-8H,5-6H2,1-4H3 YVEZQQHMNVRXPO-UHFFFAOYSA-N YVEZQQHMNVRXPO UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02274981259438194 CCS(C)(CC(C)C)O 1.98526006216959 2.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 2,2-dimethylpropyl-hydroxy-dimethyl-lambda4-sulfane 143070535 InChI=1S/C7H18OS/c1-7(2,3)6-9(4,5)8/h8H,6H2,1-5H3 MVOMFCIMMBQYKM-UHFFFAOYSA-N MVOMFCIMMBQYKM UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022749044759817018 CC(C)(C)CS(C)(C)O 1.9852268084129696 2.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 tert-butyl-ethyl-hydroxy-methyl-lambda4-sulfane 142602537 InChI=1S/C7H18OS/c1-6-9(5,8)7(2,3)4/h8H,6H2,1-5H3 TZDHISQCJGLDBZ-UHFFFAOYSA-N TZDHISQCJGLDBZ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022748542081913733 CCS(C)(C(C)(C)C)O 1.9852050381913386 1.8 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 butyl-methoxy-dimethyl-lambda4-sulfane 141802437 InChI=1S/C7H18OS/c1-5-6-7-9(3,4)8-2/h5-7H2,1-4H3 GJVFDMBNKKTCDD-UHFFFAOYSA-N GJVFDMBNKKTCDD UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022745925867748637 CCCCS(C)(C)OC 1.9850917339027756 2.2 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 butyl-trimethyl-oxo-lambda6-sulfane 89211123 InChI=1S/C7H18OS/c1-5-6-7-9(2,3,4)8/h5-7H2,1-4H3 BGTWRHYGGYOOIX-UHFFFAOYSA-N BGTWRHYGGYOOIX UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02269542462733793 CCCCS(=O)(C)(C)C 1.9829046013688143 1.6 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 tert-butyl-methoxy-dimethyl-lambda4-sulfane 141894831 InChI=1S/C7H18OS/c1-7(2,3)9(5,6)8-4/h1-6H3 NWEBQXLTIWGOCS-UHFFFAOYSA-N NWEBQXLTIWGOCS UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022681718081604366 CC(C)(C)S(C)(C)OC 1.9823109915513464 1.9 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 hydroxy-methyl-di(propan-2-yl)-lambda4-sulfane 145827656 InChI=1S/C7H18OS/c1-6(2)9(5,8)7(3)4/h6-8H,1-5H3 AVXWUCXKQPABRA-UHFFFAOYSA-N AVXWUCXKQPABRA UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022670278991883636 CC(C)S(C)(C(C)C)O 1.9818155818330179 2.0 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C5H8BN4]+H+ 217.19878773449526 348.0 4-boranylimino-2,3-diimino-5-methylcyclopentan-1-amine 123610277 InChI=1S/C6H11BN4/c1-2-3(8)4(9)5(10)6(2)11-7/h2-3,9-10H,7-8H2,1H3 OJJUQUSLUAKVQC-UHFFFAOYSA-N OJJUQUSLUAKVQC UHFFFAOYSA 2 C6H11BN4 150.107676 1 1 0.022893311789094983 BN=C1C(C(C(=N)C1=N)N)C 1.8821208336749111 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 217.19878773449526 348.0 triethyl(methoxy)-lambda4-sulfane 143310805 InChI=1S/C7H18OS/c1-5-9(6-2,7-3)8-4/h5-7H2,1-4H3 QSHMRJFADGKMKZ-UHFFFAOYSA-N QSHMRJFADGKMKZ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022740280431331264 CCS(CC)(CC)OC 1.8754932764394985 2.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA 6-hydroxy-1-aza-6-boranuidabicyclo[4.4.0]deca-3,8-diene 139044256 InChI=1S/C8H13BNO/c11-9-5-1-3-7-10(9)8-4-2-6-9/h1-4,11H,5-8H2/q-1 DIGXBCMFCAGNEI-UHFFFAOYSA-N DIGXBCMFCAGNEI UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023090160119030666 [B-]12(CC=CCN1CC=CC2)O 1.0 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA NA 22620779 InChI=1S/C8H13BNO/c9-10-3-1-7(2-4-10)8(5-10)6-11-8/h7H,1-6H2/q+1 PLFWYAVASHIDNJ-UHFFFAOYSA-N PLFWYAVASHIDNJ UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023087816756411212 [B][N+]12CCC(CC1)C3(C2)CO3 0.9998985125002436 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA NA 88891894 InChI=1S/C8H13BNO/c1-3-8-4-6-10(7-5-8)9-11-2/h1,8H,4-7H2,2H3 KMQRCHOIXNGVRQ-UHFFFAOYSA-N KMQRCHOIXNGVRQ UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02306511967018231 [B](N1CCC(CC1)C#C)OC 0.9989155359374179 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA (6-propan-2-yl-4H-pyridin-1-ium-3-ylidene)borinic acid 140680971 InChI=1S/C8H12BNO/c1-6(2)8-4-3-7(9-11)5-10-8/h4-6,11H,3H2,1-2H3/p+1 UBGKRZUUANICLB-UHFFFAOYSA-O UBGKRZUUANICLB UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02303376056789623 B(=C1CC=C([NH+]=C1)C(C)C)O 0.9975574205270257 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA (1-propyl-3H-pyridin-1-ium-4-ylidene)borinic acid 68349908 InChI=1S/C8H13BNO/c1-2-5-10-6-3-8(9-11)4-7-10/h3,6-7,11H,2,4-5H2,1H3/q+1 SQSPCGRPLQBVME-UHFFFAOYSA-N SQSPCGRPLQBVME UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02302038444191081 B(=C1CC=[N+](C=C1)CCC)O 0.9969781206903652 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA (1-propan-2-yl-3H-pyridin-1-ium-4-ylidene)borinic acid 68196356 InChI=1S/C8H13BNO/c1-7(2)10-5-3-8(9-11)4-6-10/h3,5-7,11H,4H2,1-2H3/q+1 MTVNCMONVSIFOD-UHFFFAOYSA-N MTVNCMONVSIFOD UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02301995709621174 B(=C1CC=[N+](C=C1)C(C)C)O 0.9969596129928495 NA +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA 1-(difluoromethyl)-1-methylpiperidin-1-ium 24750697 InChI=1S/C7H14F2N/c1-10(7(8)9)5-3-2-4-6-10/h7H,2-6H2,1H3/q+1 SIBIOKOZJHIJMS-UHFFFAOYSA-N SIBIOKOZJHIJMS UHFFFAOYSA 2 C7H14F2N 150.109431 0 1 0.023002603052633866 C[N+]1(CCCCC1)C(F)F 0.9962080355465082 2.1 +2 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=2_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/2_tmpspec.txt NeutralPrecursorMass=150.10841614 PeakListString=136.090178471023_168;151.110697295085_1052;152.117423567352_136 pos_27_winter_Marpol_27_2.E.3_01_17272:2 3 151.11569214 [M+H]+ 650.574 2_metfrag_result NA NA 0.0 NA [(2S)-1-(3,3-difluorocyclobutyl)propan-2-yl]azanium 144763422 InChI=1S/C7H13F2N/c1-5(10)2-6-3-7(8,9)4-6/h5-6H,2-4,10H2,1H3/p+1/t5-/m0/s1 PFPVDGBOJWFZCE-YFKPBYRVSA-O PFPVDGBOJWFZCE YFKPBYRVSA 2 C7H14F2N 150.109431 0 1 0.022930394247447423 C[C@@H](CC1CC(C1)(F)F)[NH3+] 0.9930807811310254 1.5 +3 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=3_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/3_tmpspec.txt NeutralPrecursorMass=165.08485657 PeakListString=121.067062911877_262;131.049505932606_146;137.060202192821_531;149.059561491169_254;166.08537028381_545 pos_27_winter_Marpol_27_2.E.3_01_17272:3 5 166.09213257 [M+H]+ 42.174 3_metfrag_result NA NA 0.0 NA [1-(2,2-difluoroethylcarbamoyl)cyclopropyl]azanium 140645036 InChI=1S/C6H10F2N2O/c7-4(8)3-10-5(11)6(9)1-2-6/h4H,1-3,9H2,(H,10,11)/p+1 VBDLBVWQUBMPID-UHFFFAOYSA-O VBDLBVWQUBMPID UHFFFAOYSA 2 C6H11F2N2O 165.083944 0 4 1.5659197717037268 C1CC1(C(=O)NCC(F)F)[NH3+] 1.0 -0.2 +3 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=3_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/3_tmpspec.txt NeutralPrecursorMass=165.08485657 PeakListString=121.067062911877_262;131.049505932606_146;137.060202192821_531;149.059561491169_254;166.08537028381_545 pos_27_winter_Marpol_27_2.E.3_01_17272:3 5 166.09213257 [M+H]+ 42.174 3_metfrag_result NA NA 0.0 NA 2-methylphosphanyl-N-(2-methylphosphanylethyl)ethanamine 5366868 InChI=1S/C6H17NP2/c1-8-5-3-7-4-6-9-2/h7-9H,3-6H2,1-2H3 RVTLJXOPJDPRHE-UHFFFAOYSA-N RVTLJXOPJDPRHE UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.4513834802368626 CPCCNCCPC 0.9268568584824444 -0.8 +3 metfrag MetFragDatabaseType=PubChem FragmentPeakMatchAbsoluteMassDeviation=0.001 FragmentPeakMatchRelativeMassDeviation=5.0 DatabaseSearchRelativeMassDeviation=10.0 SampleName=3_metfrag_result ResultsPath=./temp/ IsPositiveIonMode=True PrecursorIonMode=1 MetFragCandidateWriter=CSV NumberThreads=1 MetFragScoreTypes=FragmenterScore,OfflineMetFusionScore MetFragScoreWeights=1.0,1.0 PeakListPath=./temp/3_tmpspec.txt NeutralPrecursorMass=165.08485657 PeakListString=121.067062911877_262;131.049505932606_146;137.060202192821_531;149.059561491169_254;166.08537028381_545 pos_27_winter_Marpol_27_2.E.3_01_17272:3 5 166.09213257 [M+H]+ 42.174 3_metfrag_result NA NA 0.0 NA NA 58378282 InChI=1S/C7H10BN2O2/c1-10(2)7-4-3-6(5-9-7)12-8-11/h3-5,11H,1-2H3 QHOASYSLTRWFLE-UHFFFAOYSA-N QHOASYSLTRWFLE UHFFFAOYSA 2 C7H10BN2O2 165.083533 0 4 1.4368216184360907 [B](O)OC1=CN=C(C=C1)N(C)C 0.9175576197449906 NA