ACCESSION: MSBNK-BAFG-CSL23111015811
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0uy3-9000000000-cca3b5f1d76772159713
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0083 1.1 305
  38.0153 0.8 222
  39.0231 3.6 999
  41.0399 0.5 138
  43.0188 0.7 194
  44.9797 3.6 999
  45.0346 0.6 166
  50.0156 1.8 499
  51.0234 3.5 971
  53.039 1.6 444
  54.0347 0.5 138
  56.9803 0.6 166
  57.9879 1.3 360
  58.9951 2.2 610
  59.9902 0.9 249
  62.015 0.6 166
  63.023 1.2 333
  65.0391 3 832
  66.0473 0.5 138
  67.0437 0.6 166
  68.9806 1.4 388
  70.9952 0.9 249
  77.0389 1.9 527
  78.0345 1.1 305
  78.0473 0.4 111
  80.0499 1.6 444
  89.039 0.9 249
  91.0543 1.3 360
  92.0501 0.5 138
  93.0573 0.5 138
  94.0659 0.7 194
  94.9951 0.5 138
  97.0109 0.9 249
  104.0503 0.9 249
  136.0237 0.5 138
//