ACCESSION: MSBNK-HBM4EU-HB002887
RECORD_TITLE: Metazachlor-diOH (TENTATIVE); LC-ESI-QFT; MS2; CE: 55%; 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: Metazachlor_diOH_55eV.txt

CH$NAME: Metazachlor-diOH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₁₆ClN₃O₃
CH$EXACT_MASS: 309.087
CH$SMILES: C(*)C1=C(C(=C(*)C(*)=C(*)1)C(*))N(C(*)N2C(*)=C(*)C(*)=N2)C(=O)C(*)Cl *=[OH (n=2) & H (n=8)]
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 7.99 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$FOCUSED_ION: PRECURSOR_M/Z 310.0948
MS$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$SPLASH: splash10-014i-8900000000-7530e47050c38a00a40e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.039 4548.7 10
  65.0387 24251.4 54
  69.0448 452542 999
  76.9788 119635.4 264
  77.0386 4433.3 10
  79.0542 9104.7 20
  90.0105 4677.6 10
  90.0468 2851.5 6
  91.0542 283018 625
  92.0494 5401.4 12
  93.0573 5479.6 12
  93.0699 5318 12
  95.0491 14911.3 33
  103.0542 109585.3 242
  104.0494 3796.8 8
  105.0448 5852.3 13
  105.07 9396.5 21
  116.0495 34096.9 75
  117.0573 50780.6 112
  118.0651 325132.9 718
  119.0493 10670.6 24
  119.061 3121.5 7
  119.073 6490.7 14
  120.0807 30809.4 68
  128.0495 5632.5 12
  130.0652 153156.1 338
  131.073 37231.9 82
  133.0523 12964.8 29
  139.0312 18314.3 40
  145.0525 5262.9 12
  146.0601 4896.9 11
  148.0757 5405.8 12
  158.06 14563.8 32
  159.0679 30370 67
  164.0263 9253.1 20
  194.0368 66089.7 146
  194.0447 2892.8 6
  212.0471 21329 47
//