ACCESSION: MSBNK-HBM4EU-HB002852
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: 277.0528
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 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$FOCUSED_ION: PRECURSOR_M/Z 278.0606
MS$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$SPLASH: splash10-0a6r-5900000000-83f3c04f3af69fc877f0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  57.0338 4778.6 7
  58.0654 21719 33
  58.9953 24068 36
  59.0494 663480 999
  65.0387 2916 4
  68.0496 3767.8 6
  73.0649 7542.6 11
  75.9949 7846 12
  76.9789 18196.7 27
  81.0699 3214.6 5
  85.0109 3587.6 5
  91.0544 3582.6 5
  93.0699 3246.2 5
  94.0653 4244.3 6
  96.0445 3091 5
  97.0108 11201.3 17
  99.0264 7715.9 12
  101.0421 3148.6 5
  104.0262 8760.1 13
  105.0703 4734.6 7
  108.0809 9943.8 15
  111.0263 42779.5 64
  112.0344 6043.3 9
  113.0222 4368.5 7
  113.0421 7527.3 11
  117.0575 8307 13
  118.0653 13212.2 20
  122.0964 3749.8 6
  125.042 129226 195
  126.0372 96394.4 145
  127.0212 82995.4 125
  127.045 160856.1 242
  128.0528 5434.9 8
  131.0725 3227.5 5
  132.0212 7367.8 11
  132.0807 38509.9 58
  133.0887 62132.2 94
  134.0188 4442.6 7
  134.0368 43702.1 66
  134.0414 4352.7 7
  135.1046 5130.8 8
  137.0296 3963.1 6
  138.0375 8869.5 13
  140.0527 19970 30
  149.0422 6674.9 10
  150.0373 20938.6 32
  151.0451 34692.3 52
  151.0578 6772.1 10
  152.053 23064.6 35
  153.0244 5330.5 8
  153.0612 5280.4 8
  154.0324 6458.6 10
  154.0686 51955.5 78
  166.0325 5186.6 8
  166.0685 65461 99
  167.0767 11102.7 17
  168.0842 110551 166
  170.0804 11515.3 17
  184.0792 90449.6 136
  188.0106 6272.6 9
  202.0086 14782.1 22
  230.04 16566.2 25
//