ACCESSION: MSBNK-BAFG-CSL23111015471
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 NEGATIVE
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 270.0805
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: splash10-006t-9200000000-e39c7e0d060b80ce63f3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  31.0187 0.1 76
  32.9814 0.2 153
  52.0177 0.4 307
  56.9799 0.2 153
  57.9759 0.1 76
  66.0337 0.1 76
  70.9949 0.8 614
  73.0114 0.4 307
  83.9889 0.1 76
  96.0041 0.2 153
  97.0127 0.2 153
  98.0059 1.3 999
  110.021 0.1 76
  111.0257 0.1 76
  122.0054 0.2 153
  124.0257 0.2 153
  136.0208 0.2 153
  148.0201 0.2 153
  150.0387 0.1 76
  162.0356 0.2 153
//
