ACCESSION: MSBNK-BAFG-CSL23111015812
RECORD_TITLE: Dimethenamid-ESA; 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$NAME: Dimethenamid-ESA
CH$COMPOUND_CLASS: Transformation_product; Herbicide; Metabolite
CH$FORMULA: C₁₂H₁₉NO₅S₂
CH$EXACT_MASS: 321.0705
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
CH$LINK: CAS 205939-58-8
CH$LINK: INCHIKEY YMYKMSAZEZQEER-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 7.036 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 322.0778
MS$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$SPLASH: splash10-0v0f-9000000000-0c18d280098c7b6b56f0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0074 0.6 161
  38.0162 0.7 188
  39.0235 3.7 999
  41.0392 0.9 242
  42.0347 0.6 161
  43.0184 1 269
  44.9796 3.7 999
  45.0335 0.7 188
  50.016 1.4 377
  51.0235 3.2 864
  52.0179 0.5 134
  53.0388 2.2 594
  54.0337 0.5 134
  56.98 0.6 161
  57.9869 1.2 323
  58.9951 2.2 594
  59.99 0.7 188
  62.0146 0.4 108
  63.0222 1.2 323
  64.031 0.5 134
  65.0381 2.8 755
  66.0468 1.1 297
  67.0423 0.7 188
  68.9798 1.7 458
  69.9878 0.5 134
  70.9963 1.1 297
  77.0386 2.8 755
  78.0337 1.2 323
  78.0459 0.7 188
  80.0494 1.5 404
  89.0391 0.9 242
  90.0464 0.6 161
  91.0549 1.7 458
  92.0495 0.8 216
  92.9808 0.5 134
  93.0578 0.9 242
  94.0653 1.4 377
  96.003 0.4 108
  97.0103 1.7 458
  104.0492 1 269
  105.0526 0.4 108
  111.0244 0.5 134
  117.0571 1.1 297
  118.0669 0.8 216
  134.0138 0.6 161
  136.0222 0.8 216
//