ACCESSION: MSBNK-HBM4EU-HB002855
RECORD_TITLE: Dimethenamid-OH (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_30eV.txt

CH$NAME: Dimethenamid-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₁₈ClNO₃S
CH$EXACT_MASS: 291.0685
CH$SMILES: C(*)C1=C(*)SC(=C1N(C(*)(C(*))C(*)OC(*))C(=O)C(*)Cl)C(*) *=[OH (n=1) & H (n=7)]
CH$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 11.76 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$FOCUSED_ION: PRECURSOR_M/Z 292.0763
MS$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$SPLASH: splash10-01e9-2900000000-1e4d6cbc71c0d2aa5c1f
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  58.0654 83606.3 12
  58.9953 710232.2 99
  65.0388 60700.6 8
  67.0544 131566.5 18
  68.0495 52282.5 7
  71.0492 89863.9 13
  73.0648 7155682 999
  76.9789 306891.5 43
  79.0544 60712 8
  85.0106 64093.7 9
  86.0601 116597.5 16
  87.0441 63884.9 9
  90.0176 36169.9 5
  91.0542 110864.4 15
  94.0653 48303.7 7
  97.0107 64163.7 9
  99.0264 331577.8 46
  105.0699 55498 8
  106.0652 44982.2 6
  108.0807 288198.7 40
  110.0601 136921.1 19
  111.0264 536201.7 75
  113.0417 62747 9
  115.0543 69885.8 10
  117.0573 142057.5 20
  118.0653 129853.4 18
  119.0731 44583.8 6
  120.9684 42304.4 6
  122.0965 104144.5 15
  125.042 2404795.7 336
  126.0373 2052636 287
  127.0213 447931.4 63
  127.0451 88575.9 12
  132.0808 1549391.2 216
  133.0887 2473318.5 345
  134.0185 42673.1 6
  134.0965 136275 19
  135.1044 44912.4 6
  137.0295 109412.5 15
  137.0422 98787.1 14
  138.0373 323177.1 45
  139.0577 232619.8 32
  140.0528 54035.3 8
  142.032 55006 8
  144.048 40915.4 6
  146.0369 244767.3 34
  149.0422 493368.5 69
  150.0373 271961.7 38
  150.0913 78754 11
  151.0451 927333.5 129
  151.0576 135542.2 19
  152.0164 72802.6 10
  152.0529 894145.4 125
  153.0244 62348.9 9
  153.0608 48803 7
  154.0685 56652.8 8
  156.0844 56071.1 8
  158.0365 62825.9 9
  164.0528 286336 40
  164.107 58408 8
  165.0607 97188.5 14
  166.032 130861.7 18
  166.0686 5925691.8 827
  167.0765 117474.8 16
  168.0478 71481.5 10
  168.0842 1822588 254
  178.0684 62812 9
  179.0406 55333.9 8
  182.0635 1369118.1 191
  183.999 45606.6 6
  184.0791 403987.6 56
  186.0142 147247.5 21
  197.087 590759.5 82
  198.0948 2315306.8 323
  202.0087 139336.2 19
  203.0169 94962.3 13
  206.0639 221964.2 31
  242.0397 278351 39
  244.0558 1127070 157
  260.0507 708079.8 99
  274.0665 54970.2 8
//