ACCESSION: MSBNK-Waters-WA000636
RECORD_TITLE: Thioridazine (oxide); LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Thioridazine (oxide)
CH$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$LINK: CAS 50-52-2
CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023656

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 15.850 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 75 V

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

PK$SPLASH: splash10-004i-0960000000-198207e9ddcdb8c0c724
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  110 20 20
  111 16 16
  112 27 27
  124 94 94
  126 999 999
  127 86 86
  142 27 27
  179 20 20
  198 16 16
  199 16 16
  210 12 12
  211 82 82
  212 35 35
  213 8 8
  215 8 8
  225 16 16
  226 129 129
  227 24 24
  228 8 8
  229 8 8
  230 8 8
  243 47 47
  244 133 133
  245 118 118
  246 27 27
  247 12 12
  258 145 145
  259 27 27
  260 20 20
  261 8 8
  262 12 12
  371 39 39
  372 8 8
  387 20 20
  403 20 20
//