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MassBank Record: WA002042

Pipotiazine (oxide); LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
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  239 20 20
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  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
//

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