ACCESSION: MSBNK-BAFG-CSL23111015177
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00mo-9400000000-9f7440bcad51296f1b65
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0234 0.7 241
  41.0391 1 344
  44.9797 0.9 310
  45.034 1.1 378
  51.0232 0.6 206
  58.9958 1.3 447
  59.9899 0.8 275
  65.0389 2 688
  66.047 0.6 206
  67.0429 0.6 206
  67.0544 1.6 551
  70.9946 0.8 275
  77.0387 1.9 654
  78.0464 1 344
  79.0537 0.8 275
  80.0496 0.9 310
  82.0645 0.8 275
  85.01 0.4 137
  91.0531 0.8 275
  92.0504 1.3 447
  93.0573 1.9 654
  94.0651 2.2 757
  97.0108 1.6 551
  99.0269 0.7 241
  104.0505 0.9 310
  105.0568 1 344
  109.0116 0.7 241
  111.0263 2.6 895
  117.056 0.4 137
  118.0647 0.6 206
  123.0127 0.4 137
  126.0371 2.9 999
  136.0233 0.5 172
  138.0004 0.8 275
  138.0369 0.6 206
  150.0364 0.6 206
  152.0142 0.8 275
//