MassBank Record: WA002040



 Pipotiazine (oxide); LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 39860-99-6
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.420 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //