ACCESSION: MSBNK-HBM4EU-HB002847
RECORD_TITLE: Chlorotoluron-OH-desmethyl (TENTATIVE); LC-ESI-QFT; MS2; CE: 55%; 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_55eV.txt

CH$NAME: Chlorotoluron-OH-desmethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₁ClN₂O₂
CH$EXACT_MASS: 214.0502
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 8.56 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$FOCUSED_ION: PRECURSOR_M/Z 215.058
MS$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$SPLASH: splash10-0006-9000000000-ccb5575ac19708114110
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0155 28813.3 6
  51.0233 54581.3 11
  53.0025 17677 3
  53.0389 17561.6 3
  58.029 346667.2 68
  63.0231 46118.8 9
  65.0387 274494.8 54
  66.0466 743499.4 145
  67.0417 33143.8 6
  72.9839 67906.2 13
  74.0152 15453.7 3
  75.0229 106435.7 21
  77.0385 53922.2 11
  78.0337 17738.8 3
  78.0464 54783 11
  91.0415 14416.1 3
  92.0494 201372.2 39
  93.0573 5105540 999
  95.0492 62593.9 12
  96.984 69572.7 14
  98.9996 26336.2 5
  104.0495 171917.8 34
  105.0449 23828.6 5
  105.0573 79252.3 16
  110.9995 33921.2 7
  113.0154 21589.3 4
  122.9996 163247.6 32
  128.0262 45984.8 9
  129.0102 55999.6 11
  139.0058 83137.1 16
  140.0263 64815.3 13
//