ACCESSION: MSBNK-BAFG-CSL23111015276
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fri-9000000000-eaaf4831b5da0bbac01d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0078 1.5 340
  38.0162 1.8 408
  39.0237 4.4 999
  41.0393 1.1 249
  43.9718 0.5 113
  44.9795 3.5 794
  46.9684 1.5 340
  48.9845 3.1 703
  49.008 0.6 136
  50.0158 2.4 544
  51.0236 3.7 840
  52.0181 0.6 136
  53.0396 1.4 317
  54.0346 0.5 113
  57.9875 1.2 272
  58.995 2.5 567
  59.9908 0.7 158
  62.0158 0.4 90
  63.0237 1 227
  65.0394 1.7 385
  66.0468 0.5 113
  67.0431 0.6 136
  68.9797 2.2 499
  70.9958 0.9 204
  77.0398 1.4 317
  78.0341 0.7 158
  78.0465 0.5 113
  80.0509 1.5 340
  89.0407 0.4 90
  92.0508 0.4 90
  93.0571 1 227
  94.0648 0.9 204
  94.9964 0.9 204
  97.0109 0.7 158
  104.0512 0.5 113
//