ACCESSION: MSBNK-BAFG-CSL23111015807
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00kf-9200000000-159da5efb41e8d259ef3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  37.0079 0.9 160
  38.0151 0.7 124
  39.0233 4 713
  41.0387 1.6 285
  42.0342 0.7 124
  43.0186 1.3 231
  44.9796 3.7 660
  45.0341 1.6 285
  50.0162 1.5 267
  51.0225 3.1 553
  53.039 2.7 481
  54.0342 0.5 89
  57.9877 0.8 142
  58.9954 3.1 553
  59.9903 1.3 231
  63.0232 1.6 285
  64.0317 0.9 160
  65.0397 5.3 945
  66.0465 1.7 303
  67.0423 0.7 124
  67.0544 1.4 249
  68.9799 1.5 267
  69.9879 0.4 71
  70.9956 2.1 374
  77.0389 5.6 999
  78.0345 1.1 196
  78.0466 1.3 231
  79.055 0.7 124
  80.0496 3.6 642
  84.0031 0.7 124
  85.0106 0.5 89
  89.0378 1.2 214
  90.0466 0.8 142
  91.0411 1.1 196
  91.0537 4.2 749
  92.049 1.2 214
  92.9792 0.4 71
  93.0568 2.8 499
  94.0648 3.4 606
  94.9938 0.6 107
  96.0021 0.5 89
  97.01 4 713
  103.0527 0.4 71
  104.0497 2 356
  105.0573 1 178
  106.0643 2.2 392
  109.0099 1.1 196
  111.0262 1.2 214
  112.0209 0.4 71
  117.0577 3 535
  118.0647 3.4 606
  123.0132 0.7 124
  124.0208 0.6 107
  126.0364 0.9 160
  134.0171 0.5 89
  136.0208 3.1 553
  150.0365 1.2 214
//