ACCESSION: MSBNK-BAFG-CSL23111015804
RECORD_TITLE: Dimethenamid-ESA; 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$NAME: Dimethenamid-ESA
CH$COMPOUND_CLASS: Transformation_product; Herbicide; Metabolite
CH$FORMULA: C₁₂H₁₉NO₅S₂
CH$EXACT_MASS: 321.0705
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
CH$LINK: CAS 205939-58-8
CH$LINK: INCHIKEY YMYKMSAZEZQEER-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 7.036 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 322.0778
MS$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$SPLASH: splash10-014i-0910000000-39a47d4e0b20b619c386
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  41.0392 1.6 14
  42.0346 1.2 10
  45.0336 2.3 20
  73.0649 6.2 56
  82.0656 8.1 73
  91.0546 1.3 11
  93.0694 1.3 11
  94.0654 1.6 14
  95.0734 2.4 21
  99.026 1.1 9
  108.0814 1.8 16
  111.0268 23.5 212
  112.0341 5.8 52
  113.0294 1.7 15
  113.0417 3.3 29
  114.0376 1.5 13
  117.0695 1.7 15
  118.0653 1.9 17
  119.0731 3.1 28
  120.0806 1.9 17
  124.034 1.6 14
  125.0424 13.5 122
  126.0374 20.6 186
  127.0211 3.3 29
  127.0453 4.1 37
  128.0527 6 54
  132.0803 1.7 15
  133.0889 4.6 41
  134.0962 22.2 201
  135.0265 4.4 39
  135.1042 4.9 44
  136.1141 1.7 15
  138.0374 16.7 151
  139.0465 1.3 11
  140.0527 2.7 24
  148.1126 1.2 10
  149.0421 5.4 48
  150.0492 19.3 174
  151.0491 9.3 84
  152.0177 6.7 60
  152.0528 73.8 668
  153.0601 2.7 24
  154.0672 1.1 9
  162.092 1.8 16
  164.052 1.4 12
  164.1063 1.4 12
  166.0328 2.1 19
  166.0499 1.4 12
  166.0684 110.3 999
  167.0395 2.3 20
  167.0766 33.1 299
  168.0501 11.3 102
  168.0837 57.3 518
  169.0579 1.4 12
  176.1072 8.1 73
  194.0627 12.7 115
  208.0787 2.1 19
  209.0876 6.4 57
  210.0947 64.3 582
  226.0893 2.6 23
  290.0516 12.3 111
//