ACCESSION: MSBNK-HBM4EU-HB002844
RECORD_TITLE: Chlorotoluron-OH-desmethyl (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Chlorotoluron_OH-desmethyl_30eV.txt

CH$NAME: Chlorotoluron-OH-desmethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₁ClN₂O₂
CH$EXACT_MASS: 214.0499
CH$SMILES: C(*)C1=C(c(*)=C(C(*)=C(*)1)NC(=O)N(C(*)))Cl * = [OH (n=1) & H (n=4)]
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.45 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 215.0577
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-0006-9700000000-d583e63687df86b18d5b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0234 10197.5 1
  58.029 610443.9 72
  65.0387 47288.1 6
  66.0466 22888.8 3
  82.9696 7724.8 1
  86.9996 9071.7 1
  91.0542 9684.8 1
  92.0495 143125.6 17
  93.0573 8430160 999
  95.049 19868.3 2
  95.0856 10624.3 1
  101.0153 13518.6 2
  104.0495 32932.8 4
  105.0447 11677.5 1
  105.0572 40725.3 5
  110.06 20981 2
  110.9992 11555.4 1
  113.0152 30049.1 4
  122.9996 202586.9 24
  126.0106 78333.1 9
  127.0182 10417.3 1
  128.0261 4805747.6 569
  129.0103 17419.5 2
  139.0057 27295.4 3
  140.0261 1370524.8 162
  154.0055 35540.3 4
  158.0367 622230.1 74
  166.0057 21216.1 3
  169.0158 8699.8 1
  184.0158 9277.7 1
  185.0476 27156.9 3
//