ACCESSION: MSBNK-BAFG-CSL23111015802
RECORD_TITLE: Dimethenamid-ESA; 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$NAME: Dimethenamid-ESA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-0f6x-9100000000-ea095093e9887aca5fd5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0073 0.8 216
  38.0161 0.8 216
  39.0232 3.7 999
  41.0391 1.3 351
  42.034 0.6 161
  43.0179 1.3 351
  44.9795 3.6 971
  45.0336 0.7 188
  50.0158 1.2 323
  51.0231 3 809
  52.0181 0.4 108
  53.0386 1.9 513
  57.9872 0.8 216
  58.9951 1.7 458
  59.9908 0.8 216
  63.023 1.1 297
  64.0318 0.5 134
  65.0387 3.7 999
  66.0468 1.2 323
  67.0419 0.8 216
  67.0547 1.1 297
  68.9795 1.4 377
  69.9879 0.5 134
  70.9969 1.6 432
  77.0395 3.2 864
  78.0339 1.6 432
  78.0472 0.9 242
  79.0544 0.5 134
  80.0492 2.2 594
  85.0093 0.5 134
  89.0385 1.1 297
  90.047 0.9 242
  91.0429 0.4 108
  91.0549 2.1 567
  92.0502 0.8 216
  93.0569 1.2 323
  94.0655 2 539
  94.9934 0.6 161
  97.0103 2.3 620
  104.0493 1.6 432
  106.0642 0.8 216
  109.0112 0.9 242
  111.0258 1 269
  117.0576 1.7 458
  118.0647 1.1 297
  123.0167 0.6 161
  136.0208 1.3 351
  150.0386 0.5 134
//