ACCESSION: MSBNK-BAFG-CSL23111015814
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$SPLASH: splash10-02t9-0920000000-ce8e51fdd8822229fb89
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  39.0234 0.8 9
  41.0393 1.7 20
  42.0346 1 12
  43.0183 0.9 11
  45.0339 3 36
  58.9955 1.1 13
  67.0544 0.8 9
  73.0651 6.5 79
  77.0395 1 12
  79.0545 1.2 14
  82.0655 6 73
  91.054 1.5 18
  93.0699 1.4 17
  94.0652 2.4 29
  95.0736 3.3 40
  97.0114 2.3 28
  99.0262 1.6 19
  108.0809 1.8 22
  111.0268 20.1 247
  112.0341 5.2 63
  113.0301 1.5 18
  113.0419 2.4 29
  114.0373 1.5 18
  117.0686 1.2 14
  118.0652 2.7 33
  119.0733 4.7 57
  120.081 2.3 28
  122.0967 1.2 14
  123.0265 1 12
  124.0335 1.1 13
  125.0419 12.7 156
  126.0375 23.4 287
  127.0216 2.5 30
  127.0447 3.8 46
  127.0574 1.2 14
  128.053 6.3 77
  132.0802 1.5 18
  133.0886 4 49
  134.0964 21.2 260
  135.0266 5.8 71
  135.1046 3.7 45
  136.1116 1.4 17
  137.0292 2.3 28
  138.037 17.4 214
  139.046 1.5 18
  140.0538 2.3 28
  148.1119 0.9 11
  149.0415 5.6 68
  150.0376 6.2 76
  150.0496 9.5 116
  151.0446 8.9 109
  152.019 6.5 79
  152.053 67.1 825
  153.0606 2 24
  154.0702 1.4 17
  162.092 1.5 18
  164.1064 0.9 11
  166.0332 2.6 31
  166.0684 81.2 999
  167.0413 1.7 20
  167.0761 24 295
  168.0494 8.3 102
  168.0839 36.6 450
  169.0577 1.1 13
  176.1071 5.2 63
  194.0639 8.1 99
  208.0779 1.9 23
  209.0867 6.5 79
  210.0948 66.3 815
  226.0906 2.1 25
  290.0515 27.7 340
//