ACCESSION: MSBNK-HBM4EU-HB002882
RECORD_TITLE: Metazachlor-N-dealkylation (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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Metazachlor_N-dealkylation_30eV.txt

CH$NAME: Metazachlor-N-dealkylation
CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₂ClNO
CH$EXACT_MASS: 197.0599
CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)CCl
CH$IUPAC: InChI=1S/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
CH$LINK: CAS 1131-01-7
CH$LINK: COMPTOX DTXSID4061545
CH$LINK: INCHIKEY FPQQSNUTBWFFLB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:70798

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 10.19 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$FOCUSED_ION: PRECURSOR_M/Z 198.0677
MS$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$SPLASH: splash10-0a4i-2900000000-55cdb01083760e4354ff
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0389 3998.3 37
  67.0542 8761.2 82
  75.9948 4853.9 45
  76.9789 9493.5 89
  77.0385 4683.5 44
  79.0543 29955.4 280
  81.0699 6613.9 62
  91.0542 16851.7 157
  93.0699 6244.1 58
  95.0492 15335.6 143
  95.0855 12289.5 115
  103.0542 11803 110
  105.0447 5609.2 52
  105.0699 58806.2 549
  106.0652 13366 125
  107.073 107065 999
  107.0856 13494.2 126
  108.0569 10616 99
  115.0542 3181.3 30
  117.0699 6249 58
  118.065 4658.8 43
  119.073 9425.9 88
  119.0855 3226.7 30
  120.0805 5634.1 53
  121.0648 4511.2 42
  121.0885 6324.7 59
  122.0965 53660.9 501
  123.0805 17790.8 166
  134.0966 17380.1 162
  144.0805 4324 40
  147.0679 11686.3 109
//