ACCESSION: MSBNK-HBM4EU-HB002895
RECORD_TITLE: Metolachlor-diOH (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: Metolachlor_diOH_30eV.txt

CH$NAME: Metolachlor-diOH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₅H₂₂ClNO₄
CH$EXACT_MASS: 315.1228
CH$SMILES: C(*)C(*)C1=C(*)C(*)=C(*)C(=C1N(C(C(*))C(*)OC(*))C(=O)C(*)Cl)C(*) *=[OH (n=2) & H (n=8)]
CH$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 9.64 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$FOCUSED_ION: PRECURSOR_M/Z 316.1306
MS$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$SPLASH: splash10-00yl-1910000000-d5a89edea6bac7c84900
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.0494 5033.7 58
  73.0648 53617.6 623
  76.9789 10271.2 119
  83.0848 2823.4 33
  85.0285 2988.1 35
  102.0913 17004.7 197
  105.0698 4344.3 50
  131.073 17295.2 201
  132.0808 76519.7 889
  133.0889 5629.6 65
  134.0965 9756.1 113
  135.0804 4274.8 50
  144.0808 86036 999
  145.0885 14221.6 165
  146.0964 10658.7 124
  148.0757 20281.3 235
  156.081 3956.8 46
  157.0886 11934.1 139
  160.1121 49043.4 569
  162.128 10505.1 122
  172.1121 45894.7 533
  174.1277 7234.6 84
  180.0578 16569.3 192
  184.1119 12017.3 140
  188.107 19202.6 223
  190.1229 15098.5 175
  210.068 8548.3 99
  266.0942 78194.6 908
//