ACCESSION: MSBNK-HBM4EU-HB002894
RECORD_TITLE: Metolachlor-OH (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_OH_30eV.txt

CH$NAME: Metolachlor-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₅H₂₂ClNO₃
CH$EXACT_MASS: 299.1288
CH$SMILES: C(*)C(*)C1=C(*)C(*)=C(*)C(=C1N(C(C(*))C(*)OC(*))C(=O)C(*)Cl)C(*) *=[OH (n=1) & H (n=9)]
CH$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 10.27 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$FOCUSED_ION: PRECURSOR_M/Z 300.1366
MS$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$SPLASH: splash10-00dj-3920000000-ae0301cf79d5bf9d0255
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  59.0494 35753.2 5
  73.0648 7062407 999
  76.9788 174676.6 25
  91.0543 47004.1 7
  107.0852 22953.5 3
  117.0573 53178 8
  117.0699 34892.5 5
  118.065 222294.9 31
  119.0856 42458.4 6
  120.0807 26657.2 4
  130.0651 73324.7 10
  131.0683 41444.4 6
  131.0729 656735.3 93
  132.0808 431346.4 61
  133.0888 38653.3 5
  134.0964 580056.7 82
  135.0807 146293.5 21
  135.1042 88125.4 12
  142.0777 35194.4 5
  143.0729 38803 5
  144.0808 447460 63
  145.0886 2286878 323
  146.06 237082.9 34
  146.0964 5398758.2 764
  150.092 32741.7 5
  156.0805 123231.9 17
  157.0885 108115.6 15
  157.1015 46996 7
  158.0965 216337.8 31
  159.1043 735443.8 104
  160.0756 49523.9 7
  160.1121 711671.7 101
  162.1277 79977.5 11
  164.0255 34235.9 5
  172.0755 31849.3 5
  172.112 627612.1 89
  173.1197 31121.5 4
  174.0914 313525 44
  174.1277 2319132 328
  176.1065 39862.8 6
  176.1433 295219.9 42
  177.0335 28566.2 4
  177.1148 54538.8 8
  180.0573 33089.2 5
  186.0915 30004.8 4
  186.1278 291351.1 41
  190.1225 364257.8 52
  192.0574 302958.9 43
  205.146 151408.8 21
  206.1539 2647265.6 374
  208.0519 47895.8 7
  210.068 1426352 202
  214.1225 144001.1 20
  222.1047 60766.6 9
  250.099 364314.3 52
  252.1144 186365.6 26
  268.1096 602323 85
  282.1253 53666 8
//