ACCESSION: MSBNK-Waters-WA000635
RECORD_TITLE: Thioridazine (oxide); LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-004i-0590000000-1d942896cab7cf9770af
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  108 16 16
  109 8 8
  110 47 47
  111 24 24
  112 47 47
  114 8 8
  122 8 8
  124 145 145
  125 8 8
  126 999 999
  127 86 86
  135 8 8
  142 24 24
  154 12 12
  166 12 12
  167 125 125
  168 20 20
  177 24 24
  178 12 12
  179 223 223
  180 51 51
  181 8 8
  184 8 8
  185 39 39
  186 20 20
  192 8 8
  197 12 12
  198 121 121
  199 133 133
  200 27 27
  209 8 8
  210 118 118
  211 517 517
  212 153 153
  213 47 47
  214 12 12
  215 16 16
  223 8 8
  224 16 16
  225 55 55
  226 560 560
  227 102 102
  228 35 35
  229 121 121
  230 71 71
  231 20 20
  232 8 8
  236 12 12
  237 8 8
  238 8 8
  242 24 24
  243 165 165
  244 576 576
  245 294 294
  246 94 94
  247 20 20
  258 282 282
  259 67 67
  260 39 39
  261 8 8
  262 8 8
  274 8 8
  282 8 8
  371 102 102
  372 24 24
  373 8 8
  387 31 31
  388 8 8
  403 43 43
//