ACCESSION: MSBNK-BAFG-CSL23111015813
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014l-9400000000-51914fabf964b22490b3
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  37.0074 0.5 67
  38.015 0.6 80
  39.0231 3.8 513
  41.0389 1.9 256
  42.0344 0.7 94
  43.0178 1.7 229
  44.9798 4.1 553
  45.0336 1.6 216
  50.0156 1.1 148
  51.0229 2.8 377
  53.0387 3.2 432
  54.0346 0.5 67
  55.0543 0.5 67
  57.9876 0.9 121
  58.995 3.2 432
  59.9903 1.1 148
  63.0233 1.2 161
  64.0309 0.7 94
  65.0384 5.8 783
  66.0459 1.7 229
  67.0427 0.6 80
  67.0535 1.7 229
  68.9796 1.7 229
  69.9864 0.5 67
  70.995 2 269
  77.0382 7.4 999
  78.0335 1.7 229
  78.0472 1.8 242
  79.0428 0.5 67
  79.0549 1.9 256
  80.0501 5.2 702
  84.0039 0.7 94
  85.01 0.8 108
  85.9703 0.5 67
  89.0387 1.5 202
  90.0468 1.2 161
  91.0417 1.9 256
  91.0543 5 675
  92.0492 1.4 188
  93.057 3.1 418
  94.0646 5.6 755
  96.0033 0.6 80
  97.0103 5.4 729
  103.0536 0.4 54
  104.049 3.5 472
  105.0568 1.2 161
  105.0685 0.4 54
  106.0652 3 404
  107.0732 0.8 108
  109.0106 1 134
  110.0185 0.7 94
  111.0262 2.7 364
  112.0211 0.6 80
  115.0538 0.6 80
  117.0573 4.3 580
  118.0647 5.3 715
  119.0725 1.1 148
  122.0075 0.4 54
  123.0131 0.9 121
  124.0212 1.3 175
  126.0372 2.7 364
  132.0816 0.6 80
  134.0183 1.4 188
  136.0211 3.2 432
  137.0272 0.6 80
  138.0376 0.5 67
  148.0214 0.6 80
  150.0368 1.7 229
  152.0158 1 134
//