ACCESSION: MSBNK-Waters-WA002163
RECORD_TITLE: Thioproperazine (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$NAME: Thioproperazine (oxide)
CH$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 90 V

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

PK$SPLASH: splash10-03di-0941000000-c2ae264e602d023eab69
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  101 20 20
  111 188 188
  113 999 999
  114 51 51
  117 20 20
  124 16 16
  127 27 27
  139 55 55
  141 262 262
  179 24 24
  180 51 51
  196 12 12
  198 63 63
  199 31 31
  206 27 27
  207 20 20
  210 31 31
  211 145 145
  212 106 106
  213 16 16
  214 47 47
  223 20 20
  224 43 43
  225 31 31
  226 24 24
  227 12 12
  228 24 24
  238 82 82
  239 67 67
  240 16 16
  252 12 12
  254 16 16
  255 16 16
  262 24 24
  287 114 114
  288 16 16
  305 67 67
  306 27 27
  319 180 180
  320 31 31
  321 20 20
  346 12 12
  349 16 16
  392 16 16
  444 12 12
  447 20 20
  463 27 27
  479 20 20
//