ACCESSION: MSBNK-HBM4EU-HB002842
RECORD_TITLE: Chlorotoluron-Chloromethylanilin (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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Chlorotoluron_Chloromethylanilin_30eV.txt

CH$NAME: Chlorotoluron-Chloromethylanilin
CH$NAME: 2-chloro-4-methylaniline
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₇H₈ClN
CH$EXACT_MASS: 141.0338
CH$SMILES: CC1=CC(=C(C=C1)N)Cl
CH$IUPAC: InChI=1S/C7H8ClN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
CH$LINK: CAS 615-65-6
CH$LINK: COMPTOX DTXSID3022083
CH$LINK: INCHIKEY XGYLSRFSXKAYCR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12007

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 12.17 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$FOCUSED_ION: PRECURSOR_M/Z 142.0416
MS$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$SPLASH: splash10-0a4i-2900000000-40c659f1486a1f373b8f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0389 3577 6
  63.0231 12536.5 22
  65.0387 9318.1 17
  66.0465 7641.7 14
  72.9839 8590 15
  79.0543 21945.4 39
  89.0385 99510.1 177
  90.0464 38605.5 69
  91.0542 3884.9 7
  92.0494 9863.4 18
  98.9996 61210.3 109
  100.0074 6887.6 12
  106.0651 560554 999
  107.0729 301777.6 538
  125.0153 71843.4 128
  127.0183 58943.9 105
//