ACCESSION: MSBNK-HBM4EU-HB002886
RECORD_TITLE: Metazachlor-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: Metazachlor_diOH_30eV.txt

CH$NAME: Metazachlor-diOH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₁₆ClN₃O₃
CH$EXACT_MASS: 309.0868
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 8 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$FOCUSED_ION: PRECURSOR_M/Z 310.0946
MS$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$SPLASH: splash10-00kf-5930000000-df274bb4456b3271ef87
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  69.0448 1385544.3 742
  76.9791 10813.3 6
  90.0105 5908.2 3
  91.0541 15156.1 8
  93.0698 6002.5 3
  103.0542 26989.8 14
  105.0698 5872.1 3
  117.0572 4112.6 2
  118.0651 104115.7 56
  119.0492 7363.3 4
  120.0808 224230.4 120
  130.0651 94882.4 51
  131.073 7669.5 4
  133.0523 7104.9 4
  136.0756 4992.5 3
  139.0309 4107.4 2
  146.0599 5119.7 3
  148.0756 131322.1 70
  158.0597 14775.9 8
  159.0678 21466.6 11
  164.0262 5339.3 3
  166.0427 3189.5 2
  193.0292 2992.8 2
  194.0367 1865121 999
  212.0472 839882.6 450
  224.0476 6497.9 3
  226.0627 14654.9 8
//