ACCESSION: MSBNK-BAFG-CSL23111015265
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014l-1910000000-828651c9587551e12540
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  39.0238 1.5 12
  41.0392 2.4 20
  45.034 3.3 27
  48.9843 5.1 42
  58.9954 2.5 20
  67.0543 3.1 26
  73.0647 5 41
  76.9787 5.7 47
  77.0394 3.8 31
  78.0471 1.3 10
  79.0549 1.8 15
  91.0542 1.5 12
  93.0579 1.3 10
  93.0695 3.3 27
  94.0653 4 33
  95.0733 6.6 55
  97.0097 2.5 20
  99.0261 3.3 27
  101.042 1.5 12
  105.057 2.3 19
  107.0851 1.4 11
  108.081 4.2 35
  110.0188 1.2 10
  111.0266 54.8 459
  112.0341 4.9 41
  113.0418 4.4 36
  114.0375 1.3 10
  117.0583 1.9 15
  117.0701 2 16
  118.0647 2 16
  119.0723 1.7 14
  120.0808 4.8 40
  122.0965 2 16
  123.0267 1.6 13
  124.021 1.3 10
  124.0345 3.4 28
  125.0415 8.3 69
  126.0375 35.5 297
  127.0211 2.5 20
  127.0453 3.8 31
  127.0566 3.5 29
  128.0534 10.3 86
  129.0362 3.3 27
  134.0963 4.7 39
  135.0263 1.5 12
  135.1043 10.3 86
  136.023 3.4 28
  137.0293 6.5 54
  138.0372 17.8 149
  139.0564 1.6 13
  140.0528 2.9 24
  149.0417 1.4 11
  150.0371 8.9 74
  151.0572 11.7 98
  152.0173 8.7 72
  152.0529 20.4 171
  153.0243 11.6 97
  153.0611 6 50
  154.0317 3 25
  154.0687 2.4 20
  158.037 1.2 10
  166.032 4.3 36
  166.068 4.5 37
  167.0766 9.7 81
  168.0502 1.7 14
  168.0845 119.1 999
  174.0151 1.5 12
  186.0139 8.3 69
  202.0087 2.4 20
  203.0164 5.2 43
  204.024 2.4 20
  244.0559 84.4 707
//