ACCESSION: MSBNK-BAFG-CSL23111015809
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00kf-9600000000-272baee5bd5ae0112a48
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  38.0162 0.5 53
  39.0236 3.4 365
  41.0388 2.3 247
  42.0342 1 107
  43.0186 1.8 193
  44.9797 4.3 461
  45.0341 2.1 225
  50.0153 0.7 75
  51.0233 1.8 193
  53.0387 3.4 365
  54.0343 1.1 118
  55.0546 0.7 75
  57.9868 0.9 96
  58.9953 3.7 397
  59.9903 1.1 118
  63.0235 1.1 118
  64.0306 0.6 64
  65.0387 5.8 623
  66.0473 2.1 225
  67.0414 0.8 85
  67.0546 2.9 311
  68.9797 1 107
  70.9954 2 214
  77.0387 8 859
  78.0351 2.1 225
  78.0463 2.1 225
  79.0542 2.5 268
  80.0497 5.8 623
  81.0579 0.5 53
  81.0708 0.4 42
  82.0658 0.7 75
  82.9964 0.4 42
  84.0024 0.6 64
  85.0121 1.4 150
  85.971 0.5 53
  89.0391 1 107
  90.047 0.8 85
  91.0414 1.8 193
  91.054 8.6 923
  92.0495 2.4 257
  93.0571 4.8 515
  94.0648 9.3 999
  97.0107 7.7 827
  99.0254 1 107
  104.0493 4.7 504
  105.0573 1.9 204
  105.0701 0.5 53
  106.0646 3.4 365
  107.0744 0.9 96
  108.0805 1 107
  109.0109 2.3 247
  110.0188 0.9 96
  111.026 4.5 483
  112.0209 1.1 118
  115.0541 1.2 128
  116.0494 0.4 42
  117.0573 5.5 590
  118.065 9 966
  119.0361 0.9 96
  119.072 2.7 290
  120.0808 1.6 171
  122.0068 0.9 96
  123.0129 1.2 128
  124.0209 3 322
  125.0299 0.6 64
  125.0423 1.2 128
  126.0363 4.5 483
  130.0648 0.9 96
  132.0804 2 214
  134.0182 1.9 204
  135.0125 0.5 53
  136.0213 4.7 504
  137.0291 1.2 128
  138.0358 1 107
  148.0198 0.5 53
  149.0312 0.9 96
  150.0368 4.7 504
  151.0449 0.6 64
  152.0168 2.5 268
//