ACCESSION: MSBNK-BAFG-CSL23111015278
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0007-9200000000-783141d3c0ac660675af
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  37.008 1.4 138
  38.0154 1.1 108
  39.0235 6 593
  41.0393 2.9 286
  42.0349 0.7 69
  43.018 0.6 59
  44.98 5.2 514
  45.0342 1.5 148
  46.9688 1.3 128
  46.9961 0.4 39
  48.9844 6.1 603
  50.0155 1.8 178
  51.0234 4.9 484
  52.0313 1 98
  53.0392 3 296
  54.0339 0.8 79
  57.9872 1.2 118
  58.9955 3.7 365
  59.9909 2.2 217
  63.024 0.9 89
  64.0311 0.6 59
  65.0389 5.4 534
  66.0339 0.5 49
  66.0462 1.7 168
  67.0431 0.8 79
  67.0546 2.8 276
  68.052 0.4 39
  68.9798 2.4 237
  69.9876 0.5 49
  70.995 3 296
  77.0387 7.2 712
  78.0345 1.6 158
  78.0464 3.4 336
  79.0411 0.8 79
  79.0551 1.3 128
  80.0496 6.4 633
  82.9945 0.9 89
  83.99 0.4 39
  84.0027 0.7 69
  85.0108 1.4 138
  89.0389 0.9 89
  90.0459 0.6 59
  91.0416 0.8 79
  91.0549 2.4 237
  92.0497 1.8 178
  93.0579 2.5 247
  94.0654 10.1 999
  94.996 1.2 118
  95.072 0.5 49
  96.0023 1 98
  97.0108 5.7 563
  99.0259 0.6 59
  104.0497 2.9 286
  105.0582 1.5 148
  106.0651 1 98
  109.0103 1.8 178
  110.0064 0.8 79
  110.0201 0.5 49
  111.0265 4.1 405
  112.0219 1.5 148
  117.0574 1.3 128
  118.066 1.6 158
  120.0831 0.4 39
  123.0138 1.2 118
  124.0205 1.9 187
  126.0367 1.1 108
  134.0058 0.6 59
  135.0222 0.7 69
  136.0212 2.5 247
  138.0009 0.6 59
  150.0369 0.7 69
  152.0167 1.9 187
//