ACCESSION: MSBNK-BAFG-CSL23111015182
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$SPLASH: splash10-01t9-2900000000-cc0c719cd77c9e6c46ad
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  41.0391 1 60
  45.0341 1.7 103
  58.9945 0.9 54
  59.0496 0.7 42
  65.0389 0.6 36
  67.0545 0.9 54
  70.9945 0.6 36
  73.0647 2.5 152
  77.0387 1.7 103
  79.054 1.3 79
  80.0513 0.4 24
  92.0482 0.7 42
  93.0581 1.3 79
  94.065 2.1 127
  95.0728 1.6 97
  97.0096 1 60
  99.0259 1.4 85
  104.0493 1.2 73
  105.0572 2.5 152
  108.0804 1.1 67
  111.0263 9.7 590
  112.0323 1.4 85
  113.0298 0.5 30
  113.0423 1.5 91
  117.0652 0.6 36
  118.0666 0.5 30
  120.0451 1.3 79
  120.0809 1.4 85
  121.0518 0.5 30
  123.0141 1.1 67
  125.0425 1.4 85
  126.0372 16.4 999
  127.022 0.9 54
  129.0368 0.7 42
  132.0801 1.2 73
  133.0895 1.5 91
  134.0953 1.2 73
  135.103 1.5 91
  136.0204 1.2 73
  138.0374 6.9 420
  139.0097 0.4 24
  140.0549 0.5 30
  151.0439 0.6 36
  151.0552 0.9 54
  152.0163 1.3 79
  152.0517 2.4 146
  153.0256 0.6 36
  153.0623 0.9 54
  154.0316 4.1 249
  166.0671 1.3 79
  167.0742 0.8 48
  168.0844 3.2 194
  194.0617 0.4 24
  196.0774 0.4 24
  212.0746 0.5 30
  240.0687 2 121
//