ACCESSION: MSBNK-HBM4EU-HB002892
RECORD_TITLE: Metolachlor-OH-desmethyl (Unequivocal molecular formula); 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: Unequivocal molecular formula (Level 4)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Metolachlor_OH-desmethyl_30eV.txt

CH$NAME: Metolachlor-OH-desmethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₂₀ClNO₃
CH$EXACT_MASS: 285.112
CH$SMILES: N/A
CH$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 11.76 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$FOCUSED_ION: PRECURSOR_M/Z 286.1198
MS$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$SPLASH: splash10-03ea-0930000000-0caac689f5560a135708
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  59.0494 273155.9 46
  75.9949 30455.4 5
  76.9789 270169.3 46
  91.0542 72992.9 12
  93.0699 27632 5
  105.0699 102343.8 17
  107.0856 88783.8 15
  115.0543 49089.9 8
  117.0573 100457.6 17
  117.0699 72465.1 12
  118.0651 442118.2 75
  119.073 80795.3 14
  119.0855 75390.5 13
  120.0808 147701.8 25
  129.0699 83430.3 14
  130.0652 217874.3 37
  131.073 1744631.7 296
  132.0808 425989.8 72
  133.0762 18675 3
  133.0888 70375.1 12
  134.0964 1336840.9 227
  135.0805 857123.5 145
  135.1043 1176952.8 200
  142.0777 32795.1 6
  144.0808 823781.5 140
  145.0886 1272236.5 216
  146.0601 476517 81
  146.0965 3076170.9 522
  148.1119 57709.1 10
  150.0912 23115.7 4
  154.0419 38745.7 7
  156.0809 143103.5 24
  157.0887 146364.6 25
  158.0965 213637 36
  159.0678 80787.6 14
  159.1043 541492.5 92
  160.0757 41916.2 7
  160.1122 231282.9 39
  161.0836 102342.7 17
  162.0913 60377.2 10
  162.1278 224474.3 38
  172.112 241145.3 41
  174.0914 588286.1 100
  174.1278 406636.8 69
  175.0993 26480.3 4
  177.0341 36340.5 6
  180.0574 407600.5 69
  182.0368 82484.2 14
  186.128 139873.6 24
  192.0574 558174.1 95
  192.1382 705229.1 120
  210.068 5890802 999
  214.1224 86744.4 15
  250.0994 33060.9 6
  268.1098 237703.3 40
//