ACCESSION: MSBNK-HBM4EU-HB002851
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: 277.0527
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 7.74 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$FOCUSED_ION: PRECURSOR_M/Z 278.0605
MS$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$SPLASH: splash10-0a6r-8900000000-23daa44ed214b650002f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0545 6000.7 33
  58.0654 19918.7 111
  58.9952 10934.4 61
  59.0494 179967 999
  61.0108 4067.5 23
  65.0387 26493.1 147
  75.9947 2977.5 17
  76.9789 8997.5 50
  82.0651 3599.9 20
  84.0807 3122.6 17
  95.073 3453 19
  99.0263 42832.3 238
  105.0573 2883.2 16
  110.06 7491.7 42
  111.0262 13346.1 74
  111.0441 15444.9 86
  111.0677 3193.8 18
  113.0418 4641.3 26
  126.0372 34442.3 191
  127.0212 74741.7 415
  128.0291 14750.9 82
  134.0368 30995.9 172
  137.0422 3547.9 20
  138.0372 8273.8 46
  145.0318 9200.4 51
  151.0995 3843.5 21
  152.0165 15704.1 87
  153.0243 28324.6 157
  154.0685 54221.4 301
  158.0368 5311.7 29
  166.0321 11726.7 65
  174.0138 6433.1 36
  202.0089 11252 62
//