ACCESSION: MSBNK-BAFG-CSL23111015273
RECORD_TITLE: Dimethenamid; 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$NAME: Dimethenamid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0hkd-9800000000-6ebcea9fbdb37f2e262b
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  37.0086 0.5 23
  38.0166 0.6 28
  39.0238 4 191
  41.0393 3.1 148
  42.0345 0.7 33
  43.0179 0.6 28
  44.98 3.5 167
  45.034 3.5 167
  46.9686 0.9 43
  48.9845 9 430
  50.0154 0.7 33
  51.0236 1.8 86
  52.0317 0.5 23
  53.0392 1.5 71
  54.035 0.5 23
  55.0559 0.9 43
  57.9876 0.4 19
  58.9955 4.5 215
  59.9911 1 47
  65.0393 7.3 348
  66.0473 1.7 81
  67.0424 0.9 43
  67.0547 8.8 420
  68.9796 1.1 52
  69.9921 0.4 19
  70.9957 3.1 148
  75.9957 0.7 33
  76.9788 1 47
  77.0392 10.3 492
  78.035 0.8 38
  78.0475 5.7 272
  79.055 2.9 138
  80.0499 5.9 282
  81.0576 1 47
  82.0654 1.7 81
  82.9951 0.7 33
  84.0025 0.6 28
  85.011 2.5 119
  90.0476 0.5 23
  91.0424 0.7 33
  91.0547 3.9 186
  92.05 2.4 114
  93.0577 5.9 282
  93.0695 0.5 23
  94.0657 19.8 946
  94.9936 0.7 33
  95.0514 0.4 19
  95.0738 6.3 301
  96.0041 0.8 38
  96.0573 0.5 23
  97.0109 8.3 396
  98.0197 0.6 28
  99.027 2.9 138
  103.0534 0.6 28
  104.0499 3.8 181
  105.0573 6.7 320
  106.065 2.1 100
  107.0728 1 47
  108.0812 1.7 81
  109.0117 1.9 90
  110.0066 0.7 33
  110.0188 1.5 71
  111.0265 20.9 999
  112.0246 2.8 133
  113.0301 1.7 81
  115.055 0.8 38
  117.0577 2.9 138
  118.0658 3.9 186
  119.0728 2.9 138
  120.0453 0.6 28
  120.0812 3.8 181
  121.0105 0.7 33
  122.0074 0.7 33
  123.0144 1.6 76
  123.0263 0.8 38
  124.0221 6 286
  125.0299 1.3 62
  125.0419 2.3 109
  126.0375 14.5 693
  127.0226 0.5 23
  127.0455 0.7 33
  128.0539 1.2 57
  132.0817 0.8 38
  134.097 1.9 90
  135.0266 1.5 71
  136.0221 5.9 282
  137.0298 1.9 90
  138.0014 1.8 86
  138.0377 8.8 420
  139.0484 0.5 23
  140.0513 0.5 23
  144.9885 0.5 23
  148.0217 0.6 28
  149.0302 0.5 23
  150.037 3.7 176
  151.0195 0.4 19
  151.0452 0.5 23
  152.017 15.1 721
  152.0533 3 143
  153.025 0.8 38
  153.0599 0.6 28
  166.0307 0.4 19
  166.0693 0.6 28
//