ACCESSION: MSBNK-BAFG-CSL23111015272
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0frg-9000000000-c97c0f7fbd84c67e3f79
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  37.008 1.6 319
  38.0152 1.4 279
  39.0237 5 999
  41.0387 1.6 319
  43.0187 0.6 119
  43.9718 0.6 119
  44.9796 4 799
  45.0339 0.8 159
  46.9687 1.4 279
  48.9848 4.9 979
  49.0081 0.7 139
  50.0153 2.4 479
  51.0237 3.7 739
  52.018 0.4 79
  52.0325 0.7 139
  53.0395 2 399
  57.9874 1.1 219
  58.9959 2.6 519
  59.9911 1.2 239
  62.0148 0.5 99
  63.0235 1.2 239
  65.0387 3.7 739
  66.0472 0.7 139
  67.0422 0.8 159
  67.0547 0.9 179
  68.9802 2.1 419
  69.9867 0.6 119
  70.9961 1.2 239
  77.0394 3 599
  78.0346 1.3 259
  78.0464 1.2 239
  79.042 0.6 119
  80.05 2.6 519
  85.0109 0.6 119
  89.0389 0.6 119
  91.0558 0.8 159
  92.0509 0.7 139
  93.0565 1 199
  94.0663 2.7 539
  94.9951 0.9 179
  96.0019 0.5 99
  97.0101 2.3 459
  104.0496 1.5 299
  105.058 0.7 139
  109.0109 0.6 119
  111.0263 0.8 159
  112.0221 0.5 99
  117.0563 0.6 119
  136.021 0.4 79
//