ACCESSION: MSBNK-Waters-WA002165
RECORD_TITLE: Thioproperazine (oxide); LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-01oy-0900500000-989a29a72a5fd2fa1ff1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  101 16 16
  111 35 35
  113 666 666
  114 27 27
  117 24 24
  139 31 31
  141 999 999
  142 63 63
  212 12 12
  238 51 51
  239 27 27
  319 55 55
  347 12 12
  363 12 12
  392 31 31
  447 607 607
  448 110 110
  449 74 74
  463 102 102
  464 20 20
  465 12 12
  479 133 133
  480 27 27
  481 12 12
//