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MassBank Record: WA001474

Disulfiram; LC-ESI-Q; MS; POS; 30 V, 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001474
RECORD_TITLE: Disulfiram; LC-ESI-Q; MS; POS; 30 V, 60 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 30 V, 60 V

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

PK$SPLASH: splash10-014i-0900000000-ebf1bdd9cc4a8fc63f9f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  101 12 12
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  296 51 51
  359 24 24
  361 20 20
//

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