ACCESSION: MSBNK-BAFG-CSL23111015183
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; 50 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$NAME: Dimethenamid-OA
CH$COMPOUND_CLASS: Transformation_product; Herbicide
CH$FORMULA: C₁₂H₁₇NO₄S
CH$EXACT_MASS: 271.0878
CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C
CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
CH$LINK: CAS 380412-59-9
CH$LINK: INCHIKEY HOYCASTVMCEOTP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.208 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951
MS$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$SPLASH: splash10-01t9-4900000000-574ad999098b919d30e7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  41.0392 1.2 99
  45.0341 1.9 158
  58.9949 1.1 91
  59.0488 0.5 41
  59.9904 0.4 33
  65.0386 1.3 108
  67.0541 1.7 141
  70.9942 0.5 41
  73.0645 1.4 116
  77.0388 2.3 191
  78.0452 0.6 49
  79.0547 1.2 99
  80.05 0.6 49
  82.065 0.8 66
  91.0541 0.7 58
  92.0493 1 83
  93.0565 1.7 141
  93.0702 0.4 33
  94.0656 3.1 258
  95.0731 1.1 91
  97.0103 1.1 91
  99.0267 1.3 108
  104.0482 0.7 58
  105.0567 2.6 216
  109.0104 0.6 49
  111.0261 7.8 649
  112.0347 1 83
  113.0423 1.2 99
  117.0642 0.6 49
  118.0648 0.8 66
  120.0439 0.6 49
  120.0803 1.6 133
  121.0494 0.7 58
  123.0145 0.8 66
  124.0225 0.7 58
  125.0433 0.7 58
  126.0373 12 999
  132.0799 1 83
  133.091 0.5 41
  134.096 1.2 99
  135.1051 0.5 41
  136.0233 1 83
  138.0029 0.6 49
  138.0366 4.5 374
  139.0108 0.6 49
  150.0377 0.8 66
  151.0453 0.6 49
  152.0154 1.6 133
  152.0528 1.7 141
  154.031 1.3 108
  168.0838 0.4 33
//