ACCESSION: MSBNK-Waters-WA001475
RECORD_TITLE: Disulfiram; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Disulfiram
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀N₂S₄
CH$EXACT_MASS: 296.05093
CH$SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
CH$IUPAC: InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
CH$LINK: CAS 97-77-8
CH$LINK: INCHIKEY AUZONCFQVSMFAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021322

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 20.330 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00kb-0891000000-0f079e268690a648a834
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  100 12 12
  102 8 8
  116 686 686
  117 39 39
  118 31 31
  134 31 31
  143 8 8
  147 12 12
  148 129 129
  150 12 12
  157 12 12
  166 8 8
  173 12 12
  178 8 8
  180 204 204
  181 8 8
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  187 8 8
  205 8 8
  212 31 31
  214 12 12
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  255 8 8
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  271 16 16
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  319 12 12
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  335 31 31
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  360 8 8
  361 63 63
//