ACCESSION: MSBNK-Waters-WA002040
RECORD_TITLE: Pipotiazine (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$NAME: Pipotiazine (oxide)
CH$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 90 V

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

PK$SPLASH: splash10-006x-0900000000-a0e9b17925eb28d65f7d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  110 20 20
  112 110 110
  124 118 118
  125 12 12
  126 12 12
  128 86 86
  140 12 12
  142 999 999
  143 67 67
  168 16 16
  170 427 427
  171 39 39
  198 12 12
  211 39 39
  212 39 39
  238 35 35
  239 35 35
  287 39 39
  305 12 12
  319 59 59
  476 47 47
  492 16 16
//