ACCESSION: MSBNK-Waters-WA001476
RECORD_TITLE: Disulfiram; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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

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

PK$SPLASH: splash10-001i-0900000000-7596d12cbf79d2b48218
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  104 172 172
  106 39 39
  111 16 16
  112 20 20
  113 8 8
  115 8 8
  116 82 82
  119 16 16
  125 129 129
  126 12 12
  128 12 12
  132 470 470
  133 43 43
  134 24 24
  136 686 686
  137 20 20
  138 39 39
  144 27 27
  145 8 8
  146 12 12
  148 35 35
  149 12 12
  151 12 12
  152 27 27
  154 12 12
  155 8 8
  156 8 8
  160 8 8
  164 35 35
  165 12 12
  174 12 12
  176 8 8
  180 999 999
  181 110 110
  182 110 110
  196 294 294
  197 35 35
  198 35 35
  200 16 16
  204 8 8
  209 12 12
  212 16 16
  219 20 20
  221 16 16
  228 24 24
  230 16 16
  232 12 12
  239 27 27
  260 27 27
  261 24 24
  262 8 8
  263 8 8
  269 8 8
  271 8 8
  272 8 8
  273 12 12
  283 16 16
  289 8 8
  303 8 8
  304 8 8
  307 16 16
  313 31 31
  317 8 8
  318 8 8
  323 8 8
  331 8 8
  341 8 8
  345 24 24
  351 8 8
  363 8 8
//