ACCESSION: MSBNK-BAFG-CSL23111015266
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Dimethenamid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₁₈ClNO₂S
CH$EXACT_MASS: 275.0747
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS 87674-68-8
CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.971 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0imi-2900000000-65c29fdb28b096067485
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  39.0241 2 29
  41.0394 4.2 60
  42.0347 1 14
  43.0548 0.7 10
  44.9798 1.4 20
  45.0343 6 87
  48.9845 9.8 142
  56.0504 1.5 21
  58.9953 4.3 62
  65.0393 2.1 30
  66.0462 0.7 10
  67.0547 4.7 68
  70.9952 1.8 26
  73.0105 0.7 10
  73.0659 3.4 49
  75.9958 1.3 18
  76.9793 5.4 78
  77.0393 6.2 90
  78.0471 2.3 33
  79.055 3.3 47
  80.0502 1.7 24
  81.0577 0.9 13
  82.0651 1.5 21
  85.0111 1.6 23
  91.0547 3.1 45
  92.0496 0.8 11
  93.0586 3.1 45
  93.0699 3.2 46
  94.0658 9.1 132
  95.0736 13.4 194
  96.0577 0.7 10
  97.0105 3.6 52
  99.0267 4.6 66
  101.0427 2.2 31
  104.0498 2 29
  105.0581 4.5 65
  106.0648 2.3 33
  107.0741 1.5 21
  107.0853 0.8 11
  108.0812 4.7 68
  109.0106 1.7 24
  110.018 1.9 27
  111.027 68.8 999
  112.0211 1 14
  112.0347 6.3 91
  113.0296 1.9 27
  113.0415 5.3 76
  114.0368 1.1 15
  115.0545 1.6 23
  117.0584 2.1 30
  117.0704 2.7 39
  118.0663 4.7 68
  119.0735 5 72
  120.0811 7.3 105
  122.0966 1.7 24
  123.0264 3.1 45
  124.0219 2.3 33
  124.0336 4.4 63
  125.0299 3 43
  125.0427 9.4 136
  126.0375 55.2 801
  127.0208 2.3 33
  127.0483 6.3 91
  128.0533 11.2 162
  129.0368 2.6 37
  132.0797 0.9 13
  133.0887 1.1 15
  134.017 0.9 13
  134.0973 8.1 117
  135.0263 2.3 33
  135.1052 8.4 121
  136.0226 6.7 97
  137.0302 9.8 142
  138.0009 1.8 26
  138.0375 25 363
  139.0457 1 14
  139.0565 1.8 26
  140.054 3.5 50
  144.9885 0.8 11
  149.0363 2.1 30
  150.0383 12.9 187
  151.0216 1.2 17
  151.057 7.2 104
  152.0179 16 232
  152.0529 24.8 360
  153.0249 9.2 133
  153.0604 8.1 117
  154.0326 2.9 42
  154.0681 2 29
  158.0356 1.2 17
  159.0023 0.9 13
  166.0322 4 58
  166.0687 3.2 46
  167.0758 2.7 39
  168.047 1.8 26
  168.0842 29 421
  186.0142 3.1 45
  203.0164 1.7 24
  244.0562 3.3 47
//