ACCESSION: MSBNK-HBM4EU-HB002853
RECORD_TITLE: Dimethenamid-OH-desmethyl (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: Dimethenamid_OH-desmethyl_30eV.txt

CH$NAME: Dimethenamid-OH-desmethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₁H₁₆ClNO₃S
CH$EXACT_MASS: 277.053
CH$SMILES: C(*)C1=C(*)SC(=C1N(C(*)(C(*))C(*)O)C(=O)C(*)Cl)C(*) *=[OH (n=1) & H (n=6)]
CH$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 10.42 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$FOCUSED_ION: PRECURSOR_M/Z 278.0608
MS$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$SPLASH: splash10-0ar0-4900000000-b53ac579e2a2ed388264
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0654 6382.3 54
  58.9953 4039.3 34
  59.0494 117327 999
  73.0107 7561.8 64
  83.0491 3021.9 26
  85.0106 2992 25
  95.0489 3645.2 31
  101.0055 19797.6 169
  108.0808 3896.1 33
  111.0263 18873.7 161
  113.0417 3792.5 32
  125.0421 24443.3 208
  126.0374 19565.2 167
  127.0212 14677.5 125
  127.0451 25915.1 221
  132.0809 10773.4 92
  133.0886 13594.4 116
  134.0369 5684.9 48
  136.0391 5638 48
  138.0374 4042.4 34
  143.0165 7471.9 64
  150.0372 5391.1 46
  151.0454 7384.3 63
  151.0995 3105.2 26
  152.0529 6111.4 52
  152.107 8480.5 72
  154.0684 10319.8 88
  158.0276 3708.7 32
  166.0687 15181.3 129
  167.0763 4253.1 36
  168.0841 49490.9 421
  170.08 7298.3 62
  184.0791 14439.8 123
  202.0095 4663 40
  230.0755 4357.4 37
  246.0525 19359.1 165
//