ACCESSION: MSBNK-Waters-WA002042
RECORD_TITLE: Pipotiazine (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$NAME: Pipotiazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₃N₃O₃S₂
CH$EXACT_MASS: 475.19633
CH$SMILES: OCCC(C4)CCN(C4)CCCN(c21)c(c3)c(ccc3S(=O)(=O)N(C)C)Sc(cccc2)1
CH$IUPAC: InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
CH$LINK: CAS 39860-99-6
CH$LINK: INCHIKEY JOMHSQGEWSNUKU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40192913

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 14.420 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$SPLASH: splash10-00bc-0900800000-5b73b6e70a10edceafd3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  112 12 12
  124 20 20
  128 20 20
  142 494 494
  143 31 31
  170 999 999
  171 90 90
  238 31 31
  239 20 20
  319 27 27
  458 16 16
  476 952 952
  477 227 227
  478 121 121
  479 20 20
  492 184 184
  493 43 43
  494 24 24
  508 12 12
//