ACCESSION: MSBNK-BAFG-CSL23111015803
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0udi-1900000000-2ca42aeadda4d60e359e
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  39.0237 1.3 28
  41.0392 2.7 58
  42.034 1.5 32
  43.0186 1.8 39
  44.9797 0.9 19
  45.034 4.4 95
  55.0555 0.7 15
  58.9954 1.9 41
  65.0387 1.7 36
  67.0549 2.7 58
  70.9952 1.2 26
  73.0654 2.8 60
  77.039 3.8 82
  78.0469 0.9 19
  79.0542 2 43
  80.0499 2.5 54
  81.0576 0.7 15
  82.0653 2.2 47
  83.0487 0.7 15
  85.0092 1.2 26
  91.0541 5.9 127
  92.0523 0.5 10
  92.062 0.5 10
  93.0582 1.9 41
  93.0698 2.6 56
  94.0652 7.4 160
  95.0732 5.9 127
  97.0103 6.2 134
  98.0186 0.5 10
  99.0266 3.1 67
  104.0489 1.4 30
  105.0571 2.2 47
  105.0699 1.5 32
  106.065 2.2 47
  107.0724 1.3 28
  107.0858 1.2 26
  108.0813 2.4 52
  109.0106 0.9 19
  110.0191 1.2 26
  111.0267 21.5 465
  112.0218 1.9 41
  112.0341 3.6 78
  113.0295 2 43
  113.0407 1.7 36
  114.0358 0.7 15
  115.054 1.6 34
  116.0641 0.5 10
  117.0569 1.9 41
  117.0696 2.6 56
  118.0648 7.6 164
  119.0367 0.5 10
  119.0733 14 303
  120.0811 5 108
  122.0961 1.8 39
  123.0135 0.8 17
  123.0261 1.1 23
  124.0219 3.4 73
  124.0325 1.4 30
  125.0293 3.3 71
  125.0416 10.2 221
  126.0369 32.1 695
  127.0212 1.2 26
  127.045 2.8 60
  128.0528 2.5 54
  132.0805 5 108
  133.0885 7.5 162
  134.0174 1.4 30
  134.0962 17.5 379
  135.0264 6.1 132
  135.1046 1.5 32
  136.022 2.2 47
  136.1114 0.5 10
  137.029 6.2 134
  138.0368 17.8 385
  139.0441 0.7 15
  139.0551 1.3 28
  140.0525 1.8 39
  148.1114 1 21
  149.0413 6.2 134
  150.0377 11 238
  151.0441 12.9 279
  152.0174 21.6 468
  152.0525 46.1 999
  153.0613 1.6 34
  162.0907 0.8 17
  164.0526 1.6 34
  166.0322 5.7 123
  166.0679 25.1 543
  167.0419 0.5 10
  167.0758 1.2 26
  168.049 1 21
  168.0831 2.8 60
  176.1062 1.4 30
  194.0623 1.9 41
  208.0786 0.8 17
  210.0894 0.5 10
//