ACCESSION: MSBNK-BAFG-CSL23111015179
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0006-1930000000-336bfe9133883373b569
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.0391 0.6 16
  45.0339 1 27
  58.9949 0.5 13
  59.0498 1.2 33
  73.0649 4.6 128
  79.0544 0.8 22
  94.0651 0.9 25
  95.0747 0.7 19
  99.0264 0.4 11
  104.0489 0.7 19
  105.0568 0.9 25
  108.0811 0.6 16
  111.0262 8.9 249
  112.0341 1.5 41
  113.0413 2.7 75
  120.045 0.9 25
  120.0809 0.4 11
  125.0427 1.7 47
  126.0367 9.3 260
  127.0217 0.5 13
  128.0528 1.2 33
  129.0363 1.1 30
  132.0824 0.6 16
  133.0886 2 55
  134.0955 0.7 19
  135.1034 2.1 58
  136.0204 0.7 19
  138.0369 9.6 268
  139.0187 0.9 25
  140.0523 0.7 19
  151.059 2.1 58
  152.0148 0.7 19
  152.0522 2.5 69
  153.0225 1 27
  153.0605 0.9 25
  154.0315 10.5 293
  155.0399 0.6 16
  166.0684 5.5 153
  167.0766 1.5 41
  168.0838 12.1 338
  194.0626 2.4 67
  196.0778 3.1 86
  198.092 0.6 16
  212.0732 1.5 41
  240.0685 35.7 999
//