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MassBank Record: WA000636

Thioridazine (oxide); LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: 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
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  198 16 16
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  228 8 8
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  243 47 47
  244 133 133
  245 118 118
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  259 27 27
  260 20 20
  261 8 8
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  371 39 39
  372 8 8
  387 20 20
  403 20 20
//

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