ACCESSION: MSBNK-HBM4EU-HB002845
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: 214.05
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 8.54 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$FOCUSED_ION: PRECURSOR_M/Z 215.0578
MS$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$SPLASH: splash10-0006-9600000000-16611426f75bfbd952c5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.029 601491.8 68
  65.0386 21341.5 2
  66.0466 24528.2 3
  77.0385 18312 2
  85.0284 16591 2
  92.0494 153550.8 17
  93.0573 8843257 999
  98.9996 22119.4 2
  104.0494 29876.4 3
  105.0574 70014.1 8
  110.0602 21156.3 2
  113.0152 38686.4 4
  122.9997 160015.2 18
  126.0105 60570.7 7
  128.0262 4926958.7 557
  129.0101 32821.9 4
  139.0059 39133.8 4
  140.0262 1401638.5 158
  154.0056 55904.7 6
  158.0368 658013.5 74
//