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MassBank Record: WA002164

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

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

ACCESSION: WA002164
RECORD_TITLE: Thioproperazine (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$NAME: Thioproperazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30N4O2S2
CH$EXACT_MASS: 446.18102
CH$SMILES: CN(C4)CCN(C4)CCCN(c21)c(c3)c(ccc3S(=O)(=O)N(C)C)Sc(cccc2)1
CH$IUPAC: InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
CH$LINK: CAS 316-81-4
CH$LINK: INCHIKEY VZYCZNZBPPHOFY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023655

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 14.650 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$SPLASH: splash10-03dl-0911000000-c370a7fdfe0273dd994e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  101 20 20
  111 94 94
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  447 74 74
  448 16 16
  463 47 47
  479 35 35
//

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