ACCESSION: MSBNK-BAFG-CSL23111015810
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0hkd-6900000000-7fa425120c30473e466a
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  39.0231 2.5 199
  41.0394 2.5 199
  42.0341 1.4 111
  43.0182 1.7 135
  44.9795 2.4 191
  45.034 2.4 191
  51.0238 0.9 71
  53.0388 1.6 127
  55.0552 1 79
  57.9875 0.6 47
  58.9947 2.6 207
  59.9905 1 79
  65.0387 5.6 447
  66.0467 0.9 71
  67.0425 0.6 47
  67.054 3.5 279
  68.0504 0.6 47
  68.98 0.6 47
  70.9953 2 159
  73.0096 0.4 31
  77.0386 6.1 487
  78.034 0.5 39
  78.0464 2.1 167
  79.0541 3 239
  80.0499 6 479
  81.0568 0.5 39
  81.0687 0.6 47
  82.0651 1.4 111
  82.9953 0.7 55
  84.0024 0.6 47
  85.0112 1.1 87
  90.046 0.6 47
  91.0417 1.2 95
  91.054 6.2 495
  92.0501 2.1 167
  92.0621 0.5 39
  93.0572 4.6 367
  94.0653 8.7 695
  95.0734 1.8 143
  96.0018 0.5 39
  97.0108 9.8 783
  98.0179 0.6 47
  99.0258 1.7 135
  103.0547 0.5 39
  104.0489 3 239
  105.058 3.8 303
  105.0695 0.9 71
  106.0656 3.4 271
  107.0727 1.4 111
  107.0846 0.4 31
  108.0803 2.7 215
  109.0109 2.2 175
  110.0184 1.3 103
  111.0261 9.9 791
  112.0214 2 159
  113.031 0.6 47
  115.0546 1.9 151
  116.0614 0.5 39
  117.0573 4 319
  118.0653 10.4 831
  119.0372 1.3 103
  119.0726 8.1 647
  120.0815 1.7 135
  121.0103 0.5 39
  122.007 0.5 39
  123.0137 1.3 103
  123.0269 1 79
  124.0215 4.4 351
  125.0299 0.7 55
  125.0415 2.6 207
  126.0365 12.5 999
  131.0737 0.5 39
  132.0814 3.5 279
  133.0897 1.3 103
  134.0179 1.6 127
  134.0965 2.8 223
  135.0247 2.5 199
  136.0213 4.4 351
  137.0299 4.8 383
  138.0374 4.6 367
  140.0516 0.4 31
  148.0208 0.9 71
  149.0306 0.6 47
  149.0426 0.8 63
  150.0373 7.3 583
  151.0135 0.5 39
  151.0445 3 239
  152.0164 9 719
  152.0522 5.7 455
  164.0531 0.7 55
  166.0308 2.1 167
  166.0684 1.1 87
//