ACCESSION: MSBNK-HBM4EU-HB002885
RECORD_TITLE: Metazachlor-OH (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_OH_55eV.txt

CH$NAME: Metazachlor-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₁₆ClN₃O₂
CH$EXACT_MASS: 293.0919
CH$SMILES: C(*)C1=C(C(=C(*)C(*)=C(*)1)C)N(C(*)N2C=C(*)C(*)=N2)C(=O)C(*)Cl *=[OH (n=1) & H (n=7)]
CH$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 11.75 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$FOCUSED_ION: PRECURSOR_M/Z 294.0997
MS$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$SPLASH: splash10-0a59-1900000000-9fdc8b3633dbbb0d3422
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0234 23440.2 6
  53.0389 48894.3 13
  65.0387 13686.8 4
  76.9788 111212.7 29
  77.0385 143513.6 38
  79.0542 1079479.9 282
  81.0335 15153.9 4
  91.0542 113382.3 30
  93.0701 15832.5 4
  95.0491 178410.4 47
  103.0542 610031.5 159
  105.0448 69513.7 18
  105.0699 3822372 999
  106.0652 8055.1 2
  106.0777 108872.2 28
  107.0855 119148.3 31
  109.065 7918 2
  115.0541 10063 3
  117.0571 62164.8 16
  117.0699 15429.5 4
  118.0648 33082.2 9
  119.073 94559 25
  120.0569 12897.3 3
  123.0804 115241.5 30
  124.0758 8692.9 2
  132.0807 103060.7 27
  133.0759 57641 15
  133.0892 7776.6 2
  134.0964 3050015.9 797
  183.096 6527.1 2
//