ACCESSION: MSBNK-HBM4EU-HB002856
RECORD_TITLE: Dimethenamid-N-dealkylation (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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Dimethenamid_N-dealkylation_55eV.txt

CH$NAME: Dimethenamid-N-dealkylation
CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)acetamide
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₁₀ClNOS
CH$EXACT_MASS: 203.0167
CH$SMILES: CC1=CSC(=C1NC(=O)CCl)C
CH$IUPAC: InChI=1S/C8H10ClNOS/c1-5-4-12-6(2)8(5)10-7(11)3-9/h4H,3H2,1-2H3,(H,10,11)
CH$LINK: INCHIKEY XBLYPENZTYSJMR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:20201107

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 10.18 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$FOCUSED_ION: PRECURSOR_M/Z 204.0245
MS$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$SPLASH: splash10-0006-9000000000-a5d05dd7419ece987eb9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0233 5241.1 21
  53.039 14960.9 59
  58.9952 14399.4 56
  65.0387 20723.4 81
  67.0543 33848.9 133
  70.995 5056.9 20
  76.979 2922.4 11
  77.0385 7452.3 29
  78.0465 18542.7 73
  79.0542 6525.5 26
  80.0495 60982.6 239
  85.0106 2915.3 11
  91.0543 3260.7 13
  93.0574 5634.3 22
  94.0652 255186 999
  95.0492 13390.5 52
  95.073 28457.1 111
  96.0443 3947.2 15
  105.0447 7749.2 30
  111.0263 15252.4 60
  112.0215 11870.1 46
  113.0293 7779.2 30
  122.0347 2527.2 10
  126.037 2804.9 11
//