ACCESSION: MSBNK-Waters-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
  113 999 999
  114 43 43
  117 20 20
  127 20 20
  139 43 43
  141 580 580
  142 35 35
  198 12 12
  211 20 20
  212 39 39
  224 12 12
  238 59 59
  239 43 43
  240 12 12
  254 16 16
  255 12 12
  287 20 20
  305 27 27
  306 12 12
  319 118 118
  320 16 16
  321 12 12
  349 12 12
  392 27 27
  444 12 12
  447 74 74
  448 16 16
  463 47 47
  479 35 35
//