ACCESSION: MSBNK-BAFG-CSL23111015268
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-000g-9100000000-c5c42c7a12edfe8cf512
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  37.0079 1.1 207
  38.0159 1 188
  39.0237 5 942
  41.039 2 376
  42.0346 0.5 94
  43.972 0.5 94
  44.9799 4.7 885
  45.0336 1 188
  46.9687 1.2 226
  48.9845 5.1 961
  49.0076 0.6 113
  50.0156 1.7 320
  51.0233 3.7 697
  52.0306 0.8 150
  53.0391 2.3 433
  57.988 1.2 226
  58.9954 3.6 678
  59.9909 1.2 226
  63.0238 1.1 207
  64.0309 0.6 113
  65.0389 4 753
  66.0349 0.5 94
  66.0467 1 188
  67.0433 0.6 113
  67.0546 1.9 358
  68.9798 2.1 395
  70.9957 2.6 490
  77.0391 4.2 791
  78.0347 1.6 301
  78.0467 1.7 320
  79.0418 0.6 113
  79.0538 0.8 150
  80.0499 3.7 697
  82.9959 0.8 150
  83.9897 0.4 75
  85.0102 0.8 150
  89.0393 0.8 150
  91.0542 1.8 339
  92.049 1.6 301
  93.0583 1.6 301
  94.0653 5.3 999
  94.9949 0.9 169
  96.0033 0.7 131
  97.0108 2.9 546
  104.0501 2 376
  105.057 1.2 226
  106.065 0.7 131
  109.0107 0.7 131
  110.0182 0.6 113
  111.0264 1.9 358
  112.0224 0.5 94
  117.057 0.6 113
  118.065 0.6 113
  122.0056 0.5 94
  123.0133 0.6 113
  124.0239 0.7 131
  126.0358 0.7 131
  136.0215 1.3 245
  152.0179 0.4 75
//