ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003817
RECORD_TITLE: MELLARIL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: MELLARIL
CH$NAME: THIORIDAZINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆N₂S₂
CH$EXACT_MASS: 370.15374
CH$SMILES: CSc(c4)cc(c(c4)1)N(CCC(C3)N(C)CCC3)c(c2)c(ccc2)S1
CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023656

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0002-9110000000-042dbd4f525abce007c0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55 2.9 29
  68 2.9 29
  69 0.9 9
  70 1.39 14
  96 2.9 29
  97 1.9 19
  98 99.99 999
  99 0.79 8
  102 1.4 14
  125 3.4 34
  126 8.4 84
  127 0.14 1
  167 1.4 14
  185 4.9 49
  198 1.9 19
  210 0.14 1
  211 2.4 24
  212 1.4 14
  226 2.9 29
  229 0.19 2
  244 3.9 39
  245 1.9 19
  258 2.9 29
  259 0.19 2
  370 9.4 94
  371 1.9 19
  372 0.9 9
//