ACCESSION: MSBNK-BAFG-CSL23111015274
RECORD_TITLE: Dimethenamid; 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$NAME: Dimethenamid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₁₈ClNO₂S
CH$EXACT_MASS: 275.0747
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS 87674-68-8
CH$LINK: INCHIKEY JLYFCTQDENRSOL-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 11.971 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$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$SPLASH: splash10-02bg-9500000000-539f7979ba9cd73632f5
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  37.0083 0.8 35
  39.024 4.5 200
  41.0392 3.7 165
  42.0345 1 44
  43.0185 0.8 35
  44.9799 4.5 200
  45.0341 3.1 138
  46.9686 1.3 57
  46.9953 0.4 17
  48.9845 10 445
  50.0161 1.1 49
  51.0236 3 133
  52.0322 0.5 22
  53.0395 2 89
  54.0344 0.7 31
  55.0549 1.2 53
  57.9879 0.5 22
  58.9954 4.6 205
  59.99 2 89
  63.0235 0.6 26
  65.0394 8.9 396
  66.0473 2.3 102
  67.0433 1.2 53
  67.0548 7.4 330
  68.9796 1.2 53
  69.989 0.4 17
  70.9954 3.9 173
  75.9944 0.4 17
  76.98 0.5 22
  77.0393 12.4 553
  78.0352 1.4 62
  78.0465 6.4 285
  79.0551 2.8 124
  80.0502 8.7 388
  81.0593 0.8 35
  82.066 1.5 66
  82.9958 0.8 35
  84.004 1 44
  85.0109 2.1 93
  89.0387 0.8 35
  90.0476 0.7 31
  91.0419 0.5 22
  91.0551 4.7 209
  92.0496 2.8 124
  93.0579 6.3 280
  94.0655 22.4 999
  94.9955 0.7 31
  95.0739 3.5 156
  96.0024 0.9 40
  97.011 9.8 437
  98.0055 0.4 17
  98.0187 0.9 40
  99.0269 2.5 111
  103.0546 0.6 26
  104.0498 4.9 218
  105.0577 7 312
  106.0653 2.4 107
  107.0726 0.6 26
  108.0818 1.1 49
  109.0105 3.1 138
  110.0071 1.6 71
  110.0196 1.1 49
  111.0265 15.7 700
  112.0215 2.6 115
  113.0297 1.5 66
  115.0538 0.6 26
  117.0574 3.5 156
  118.0658 3.3 147
  119.0722 1.3 57
  120.0808 2.6 115
  121.0099 0.5 22
  122.0057 0.6 26
  123.0139 2.5 111
  124.0215 6.2 276
  125.0306 1 44
  125.0413 0.9 40
  126.0371 8.3 370
  134.006 0.8 35
  134.0191 0.4 17
  134.0971 1 44
  135.0277 0.8 35
  136.022 6.3 280
  137.0293 1.4 62
  138.001 2 89
  138.0371 4.7 209
  144.9858 0.4 17
  148.0217 0.5 22
  149.0278 0.6 26
  150.0378 2.5 111
  152.0172 11.1 495
  152.0526 1.3 57
//