ACCESSION: MSBNK-HBM4EU-HB002896
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 1.22 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$SPLASH: splash10-05fr-3930000000-353309d187d234a1a17a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  58.0654 3919.2 22
  59.0494 6549.8 37
  73.0648 177244 999
  81.07 3064.1 17
  102.0913 15727.1 89
  105.07 4315.2 24
  117.0575 3853.5 22
  118.065 7270.4 41
  123.1168 6275.7 35
  130.0652 14356.3 81
  132.0809 46717.8 263
  133.0649 4876.8 27
  133.0884 6931.7 39
  134.0965 6549.4 37
  142.0652 7480.4 42
  143.0729 6129.2 35
  144.0808 31117.5 175
  146.06 4078.7 23
  146.0964 32104 181
  156.0809 6217.3 35
  157.0886 23151.1 130
  158.0966 9210.7 52
  159.0678 3911 22
  160.0758 7539.8 42
  160.1122 18797.8 106
  162.1278 92206.8 520
  170.0966 9355.2 53
  172.0757 21412.5 121
  172.1121 88725.7 500
  174.0916 11596.9 65
  174.1274 3968.5 22
  178.0419 19250.6 109
  180.0574 14351.2 81
  184.1123 5065 29
  188.1073 5708.4 32
  190.123 9081.6 51
  192.0575 10268.8 58
  208.0524 164607.4 928
  210.0679 8904.3 50
  216.1233 3916.8 22
  218.073 3295.1 19
  226.064 3213.3 18
  266.0942 13158.4 74
  284.1036 14540.8 82
//