ACCESSION: MSBNK-BAFG-CSL23111015279
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0h01-5900000000-193bbd3a1dc6120dbdcc
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  37.0086 0.6 18
  39.0238 2.3 70
  41.0395 3 92
  42.0341 0.8 24
  43.0191 0.5 15
  43.0549 0.4 12
  44.9802 2.5 76
  45.0341 4.1 126
  46.9693 0.6 18
  48.9845 8.4 258
  51.0234 1.1 33
  53.0395 1.3 39
  54.0356 0.4 12
  55.0552 0.8 24
  56.0503 0.7 21
  57.9882 0.5 15
  58.9954 2.9 89
  59.9909 1 30
  65.0389 4.3 132
  66.0474 1 30
  67.0421 0.5 15
  67.0551 7.5 230
  68.0496 0.6 18
  68.9804 0.5 15
  70.9957 2.5 76
  73.0108 0.6 18
  73.0651 0.8 24
  75.9949 0.5 15
  76.9786 1.8 55
  77.0392 9 276
  78.034 0.5 15
  78.0473 4.9 150
  79.055 3.4 104
  80.0503 4 122
  81.0579 1 30
  82.065 2.2 67
  82.9954 0.6 18
  85.0113 2 61
  90.048 0.6 18
  91.0544 3.2 98
  92.0498 1.6 49
  93.0578 6.3 193
  93.0705 1.3 39
  94.0656 16.2 497
  95.0497 0.5 15
  95.0737 10.1 310
  97.0108 6.1 187
  98.0208 0.5 15
  99.0275 4 122
  101.0427 0.9 27
  104.0498 3.6 110
  105.0577 6.2 190
  106.0658 2.2 67
  107.075 1.6 49
  108.0812 2.8 86
  109.0118 2.1 64
  110.0073 0.7 21
  110.0186 1.4 43
  111.0269 32.5 999
  112.0215 1.1 33
  112.0345 3.2 98
  113.0297 1.8 55
  113.0417 1.3 39
  114.0376 0.8 24
  115.0549 1.2 36
  117.0583 3 92
  117.0705 0.7 21
  118.0658 4 122
  119.0733 3.8 116
  120.0435 0.6 18
  120.081 6 184
  121.0111 0.7 21
  122.096 0.5 15
  123.014 1.9 58
  123.0271 1.4 43
  124.022 6.1 187
  125.0302 2 61
  125.0419 4.4 135
  126.0378 27.8 854
  127.0222 0.6 18
  127.0456 1.5 46
  128.0531 3.1 95
  132.0813 0.9 27
  133.0882 0.5 15
  134.0166 0.4 12
  134.0963 3.6 110
  135.0273 2 61
  135.1043 1.6 49
  136.023 5.3 162
  137.0292 4.6 141
  138.0007 2 61
  138.0377 15.6 479
  139.0455 0.9 27
  140.0522 1.3 39
  149.0302 1.1 33
  150.0374 6.8 209
  151.023 0.4 12
  151.046 1.3 39
  151.0571 0.6 18
  152.0166 18.4 565
  152.0522 7.6 233
  153.0244 2.5 76
  153.0614 2.6 79
  154.0323 0.8 24
  154.0686 0.6 18
  159.0007 0.4 12
  166.0315 1 30
  166.0701 1.1 33
  168.0841 2.2 67
//