ACCESSION: MSBNK-BAFG-CSL23111015178
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-01tc-9700000000-e969cecb6eece42758ea
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0233 0.6 146
  41.0387 0.8 194
  44.9796 0.7 170
  45.0341 1.3 316
  58.9955 1.3 316
  59.9897 0.5 121
  65.0389 1.6 389
  67.0542 1.4 341
  77.0385 2.1 511
  78.0466 0.9 219
  79.0544 0.8 194
  80.0491 0.8 194
  91.0539 0.7 170
  92.0491 0.6 146
  93.0573 2.4 584
  94.0651 2.4 584
  97.0106 1.5 365
  99.0264 1.1 268
  104.0481 0.7 170
  105.0569 1.5 365
  109.0117 0.6 146
  111.0251 3.1 755
  118.0656 0.7 170
  120.0434 0.5 121
  120.081 0.5 121
  123.0134 0.9 219
  124.0198 0.4 97
  126.0367 4.1 999
  132.0802 0.5 121
  136.0222 0.6 146
  138.002 0.5 121
  138.0375 1.2 292
  150.0376 0.6 146
  151.0445 0.4 97
  152.0161 1.5 365
  152.0542 0.4 97
//