ACCESSION: MSBNK-HBM4EU-HB002854
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: 291.0684
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 9.68 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$FOCUSED_ION: PRECURSOR_M/Z 292.0762
MS$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$SPLASH: splash10-00di-9600000000-5c65d23b40aa07a5cd2b
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  53.039 17112.2 2
  55.0546 75182.8 8
  57.0338 19702.6 2
  58.0654 403492.5 44
  58.9952 253977.2 28
  61.0111 16655.4 2
  65.0387 681633.4 75
  67.0543 55559.1 6
  70.9951 29398.8 3
  72.057 40568.1 4
  73.0107 27615.5 3
  73.0648 9091621 999
  76.9789 118198.3 13
  79.0543 36586.9 4
  82.0652 43777.4 5
  83.0492 74045.6 8
  84.0028 15854.3 2
  84.0807 19077.8 2
  85.0107 157651.4 17
  91.0542 29213.1 3
  92.0494 16156.4 2
  93.0698 14220.7 2
  94.0652 48108.6 5
  95.0492 18455.8 2
  95.0729 25599.7 3
  96.0569 22617 2
  96.0807 52535.5 6
  97.0107 166049.4 18
  99.0263 1374053 151
  101.0421 40936.7 4
  105.0573 28670.1 3
  106.0652 19225.1 2
  107.0729 25089.6 3
  108.0808 79682.8 9
  109.0109 13092.8 1
  110.0601 140211.9 15
  111.0263 174957.3 19
  111.0441 78000 9
  111.0679 38593.7 4
  113.0422 20905.7 2
  118.0652 40320 4
  119.0727 21068.6 2
  120.0807 19669.1 2
  122.0598 26141.5 3
  122.0964 98240.4 11
  123.0264 23043.9 3
  123.08 17529.3 2
  124.0216 23161.9 3
  125.0056 26451.5 3
  125.042 117062.8 13
  126.0326 24918 3
  126.0372 520568 57
  127.0213 2758316 303
  127.045 41571.4 5
  128.0167 22867.2 3
  128.0291 43241.5 5
  128.0528 43809.2 5
  132.0809 51498.8 6
  133.0886 104531.8 11
  134.0184 16654.9 2
  134.0367 221238.2 24
  134.0965 31445.1 3
  136.0219 19444.1 2
  136.0395 30178.5 3
  136.0758 33570.5 4
  136.1121 48331.1 5
  137.0294 28435.1 3
  137.0422 20606.3 2
  138.0373 131028.4 14
  138.0915 120147.6 13
  139.0577 22921.9 3
  140.053 55141.2 6
  142.0322 32873.2 4
  143.0405 19978.4 2
  144.0479 43269 5
  145.0318 125956.2 14
  147.0029 16386.6 2
  149.042 15718.5 2
  150.0373 58129.2 6
  150.0554 16656.6 2
  150.0914 103429.9 11
  151.0212 13951 2
  151.0451 61765.4 7
  151.0992 29165.1 3
  152.0165 114327.1 13
  152.0529 117676.5 13
  152.0703 32991.8 4
  153.0243 303268.3 33
  154.0321 72215.7 8
  154.0685 997196.3 110
  155.132 13517.3 1
  156.0211 17380.8 2
  158.0367 54103.1 6
  159.0029 16496.2 2
  159.9985 18961.6 2
  164.1074 24076.2 3
  166.0323 184549 20
  166.0686 213600.4 23
  167.0764 21106.8 2
  168.0478 49776.9 5
  168.0841 63619.7 7
  168.138 84741.1 9
  171.9982 34823.3 4
  172.0525 66793 7
  174.0139 23361 3
  182.0634 57622.4 6
  183.9982 27558.8 3
  184.0429 14396.8 2
  184.0788 19432.8 2
  186.0319 18419.9 2
  192.102 104193.6 11
  194.0633 121153.1 13
  198.0948 20444.1 2
  202.0088 75951.1 8
  203.0165 77775.2 9
  206.0634 26018.5 3
  208.079 29060.2 3
  230.0399 62529.7 7
  244.0557 17563.9 2
//