ACCESSION: MSBNK-HBM4EU-HB002891
RECORD_TITLE: Metolachlor-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_desmethyl_30eV.txt

CH$NAME: Metolachlor-desmethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₁₆ClNO₂
CH$EXACT_MASS: 265.0859
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 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$FOCUSED_ION: PRECURSOR_M/Z 266.0937
MS$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$SPLASH: splash10-08mi-0900000000-b71454194563ebf677f7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.039 3320.2 23
  57.0338 3317.5 23
  76.9788 10603.3 75
  104.0257 3573.3 25
  109.0649 3067.9 22
  115.0543 3543.2 25
  117.0695 3740 26
  120.0807 10624.3 75
  131.073 13284.6 94
  131.0855 4879 34
  132.0212 3033.6 21
  132.0808 18122.2 128
  133.0887 32395.7 229
  134.0964 12693 90
  144.0809 14120.2 100
  145.0887 6599.9 47
  146.0963 12816.3 91
  148.1123 4133.4 29
  155.0853 3495.6 25
  156.0809 8555.8 60
  157.0887 93125.8 658
  158.0966 6136.3 43
  160.0753 4416.3 31
  160.1125 6505.6 46
  162.1277 141379 999
  171.1042 3973.7 28
  172.1121 84688 598
  208.0521 4230.1 30
//