ACCESSION: MSBNK-BAFG-CSL23111015277
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0frg-9000000000-ff8c98913f19d66970e0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  36 0.6 122
  37.0077 1.8 366
  38.0157 1.4 285
  39.0237 4.9 999
  41.0393 1.4 285
  42.0351 0.5 101
  43.0181 0.4 81
  43.971 0.6 122
  44.9797 4.2 856
  45.0335 0.6 122
  46.9689 1.4 285
  46.9954 0.4 81
  48.9844 3.6 733
  49.0079 0.6 122
  50.0155 2.3 468
  51.0235 3.4 693
  52.0313 1 203
  53.0391 1.9 387
  54.0342 0.6 122
  57.9875 1.1 224
  58.9952 2.5 509
  59.9901 0.6 122
  63.0233 1.3 265
  64.0319 0.4 81
  65.0389 2.4 489
  66.0476 0.6 122
  67.0414 0.6 122
  67.0544 0.6 122
  68.9798 2.5 509
  69.987 0.5 101
  70.9954 1.5 305
  77.0388 2.2 448
  78.0351 1.1 224
  78.0471 0.8 163
  79.042 0.5 101
  80.0496 1.8 366
  89.0393 0.7 142
  90.0458 0.5 101
  91.0566 0.5 101
  92.0494 0.9 183
  93.0585 0.7 142
  94.0658 2 407
  94.9964 0.5 101
  96.0037 0.5 101
  97.0112 1.2 244
  104.0499 1.1 224
  109.011 0.4 81
  111.0263 0.4 81
  117.0564 0.5 101
  136.021 0.4 81
//