ACCESSION: MSBNK-BAFG-CSL23111015808
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-016u-8900000000-054eac8d3bdbbcfaafa1
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  37.008 0.4 28
  39.0233 2.8 201
  41.0388 2.4 172
  42.0343 1.2 86
  43.018 1.8 129
  44.9796 2.7 194
  45.0339 2.8 201
  50.0149 0.6 43
  51.023 1.4 100
  53.0385 3.2 229
  54.0338 0.5 35
  55.0551 0.6 43
  57.9871 0.6 43
  58.9953 3.5 251
  59.9906 1.3 93
  63.0227 0.6 43
  64.0308 0.5 35
  65.0393 6.9 495
  66.0466 1.6 114
  67.0425 0.9 64
  67.0547 3.3 237
  68.0505 0.5 35
  68.9798 0.7 50
  70.9949 2.7 194
  73.0126 0.4 28
  77.0387 7.1 510
  78.0336 0.9 64
  78.0466 2 143
  79.0541 2.8 201
  80.05 7.1 510
  81.0578 0.8 57
  82.0655 0.7 50
  82.9959 0.8 57
  83.9906 0.5 35
  84.0027 0.5 35
  85.0109 1.6 114
  89.037 0.4 28
  90.0326 0.7 50
  90.0466 0.5 35
  91.0418 2.4 172
  91.0545 8.1 582
  92.0506 1.8 129
  93.0572 6.8 488
  94.065 11.3 812
  94.9935 0.5 35
  95.0726 1 71
  96.0032 0.6 43
  97.0103 9.6 689
  98.0178 0.5 35
  99.026 1.9 136
  103.0547 0.7 50
  104.0491 3.9 280
  105.0568 3.6 258
  105.0685 0.8 57
  106.0648 3.1 222
  107.0725 1.1 79
  108.0808 1.9 136
  109.0107 2.2 158
  110.0174 1.1 79
  111.0259 7.9 567
  112.0215 1.3 93
  113.0291 0.6 43
  115.054 2.1 150
  116.0618 0.6 43
  117.057 6.1 438
  118.0649 13.9 999
  119.0355 1.4 100
  119.0725 6.4 459
  120.0822 1.7 122
  121.0091 0.6 43
  122.0061 1.4 100
  122.0965 0.5 35
  123.0131 1.5 107
  124.0216 4.6 330
  125.0432 2 143
  126.0373 7.9 567
  130.0652 0.4 28
  131.0726 0.8 57
  132.0812 2.4 172
  133.0883 0.4 28
  134.0184 2 143
  134.0981 1.1 79
  135.0245 1.3 93
  136.0217 5.6 402
  137.0292 3.1 222
  138.0374 3.1 222
  148.0197 0.5 35
  149.0288 1 71
  150.037 7.4 531
  151.0448 1.7 122
  152.0166 6.2 445
  152.0527 1.7 122
  164.0509 0.5 35
  166.0293 0.6 43
//