ACCESSION: MSBNK-BAFG-CSL23111015176
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0h0c-2910000000-d471bb24042bf56e8ee7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0235 0.4 36
  41.0392 0.7 64
  45.034 1.4 128
  58.9957 0.7 64
  65.0387 0.8 73
  67.0549 0.7 64
  73.0651 2.4 219
  77.0379 0.9 82
  79.0558 0.7 64
  82.0641 0.5 45
  85.0104 0.5 45
  92.0501 0.5 45
  93.0582 0.9 82
  93.0708 0.5 45
  94.0662 2.4 219
  95.0728 0.8 73
  97.0114 1 91
  99.0261 1.1 100
  104.0496 1.1 100
  105.0575 2 183
  111.0268 8.2 751
  112.0345 1.1 100
  113.0418 1.3 119
  118.0672 0.5 45
  120.0462 1 91
  120.081 1.2 109
  125.0424 1.3 119
  126.0373 10.9 999
  127.0209 0.9 82
  128.0521 0.5 45
  132.0809 0.9 82
  133.089 1.2 109
  134.0964 0.7 64
  135.1041 1.2 109
  136.0209 0.7 64
  138.0378 6.2 568
  140.0504 0.5 45
  150.0386 0.6 54
  151.0445 0.5 45
  151.0564 0.7 64
  152.0152 1 91
  152.0531 2.2 201
  153.0613 0.9 82
  154.0325 4 366
  155.0417 0.7 64
  166.0691 2 183
  168.0831 3.2 293
  194.0639 0.6 54
  196.0783 0.7 64
  240.069 7.1 650
//