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MassBank Record: WA002041

Pipotiazine (oxide); LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA002041
RECORD_TITLE: Pipotiazine (oxide); LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-006x-0900100000-78967d12aa0a76f145b5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  112 59 59
  124 67 67
  126 12 12
  128 63 63
  140 12 12
  142 999 999
  143 71 71
  168 12 12
  170 960 960
  171 90 90
  212 27 27
  238 39 39
  239 31 31
  319 63 63
  476 196 196
  477 43 43
  478 24 24
  492 67 67
  493 16 16
//

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