ACCESSION: MSBNK-BAFG-CSL23111015800
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0uxr-3900000000-bc936cd7a5f54f5155b0
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  39.0233 1.6 84
  41.0389 2.5 132
  42.0342 1.1 58
  43.0178 1.6 84
  44.9797 1.7 89
  45.0336 3.5 185
  51.0232 0.6 31
  53.0385 0.9 47
  55.0541 0.6 31
  58.995 2.6 137
  59.9896 0.7 37
  65.0395 4.3 227
  66.0462 0.8 42
  67.0547 3.4 179
  68.0498 0.5 26
  70.9954 2 105
  73.0657 0.5 26
  77.0387 5.5 290
  78.0457 2.3 121
  79.0536 3.3 174
  80.0493 4.1 216
  81.0585 0.6 31
  81.0688 0.9 47
  82.0654 1.3 68
  85.0114 1.4 74
  91.042 0.6 31
  91.0541 6.7 354
  92.0498 0.9 47
  93.0575 3 158
  93.0693 1.5 79
  94.0654 11 581
  95.0728 3.9 206
  97.0107 7.9 417
  98.0185 0.6 31
  99.0263 2.3 121
  103.055 0.6 31
  104.0485 3 158
  105.0572 3.2 169
  105.0688 1.6 84
  106.0645 2.7 142
  107.0722 1.1 58
  107.0854 0.6 31
  108.0808 3.6 190
  109.011 1.6 84
  110.0189 1 52
  111.026 13.2 697
  112.022 2.6 137
  112.0335 1.2 63
  113.031 1 52
  113.0407 0.5 26
  115.0554 2.1 111
  116.0617 0.5 26
  117.0575 2.8 148
  117.068 1.4 74
  118.0646 11.3 597
  119.0351 1 52
  119.0729 14.2 750
  120.0798 3.7 195
  121.0094 0.5 26
  122.0066 0.6 31
  122.0958 0.9 47
  123.0127 0.9 47
  123.0255 1 52
  124.0215 4.2 222
  125.0291 1.6 84
  125.0416 5.5 290
  126.0372 18.9 999
  127.0446 0.9 47
  128.0523 0.9 47
  132.0805 4.3 227
  133.0884 3.4 179
  134.0184 2.3 121
  134.096 5.9 311
  135.0261 3.1 163
  136.0215 3 158
  137.0295 4.8 253
  138.0369 9.3 491
  139.0453 0.6 31
  140.0514 1.3 68
  148.0204 0.8 42
  149.042 2.3 121
  150.0367 9.2 486
  151.0446 5 264
  152.0167 15.7 829
  152.0527 14.3 755
  153.0612 0.6 31
  164.0517 0.7 37
  166.0318 3.6 190
  166.0681 4.7 248
//