MassBank Record: WA001393



 Metopimazine; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001393
RECORD_TITLE: Metopimazine; 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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Metopimazine CH$COMPOUND_CLASS: N/A CH$FORMULA: C22H27N3O3S2 CH$EXACT_MASS: 445.14938 CH$SMILES: NC(=O)C(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(S(C)(=O)=O)3)Sc(cccc2)1 CH$IUPAC: InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26) CH$LINK: CAS 14008-44-7
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 13.670 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0900300000-6e438264360d7ef30315 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 108 16 16 112 24 24 124 63 63 126 999 999 127 71 71 141 466 466 142 39 39 152 71 71 169 458 458 170 43 43 239 31 31 290 63 63 291 8 8 292 8 8 318 8 8 401 12 12 429 188 188 430 43 43 431 20 20 446 239 239 447 51 51 448 31 31 462 12 12 468 133 133 469 31 31 470 20 20 484 27 27 485 8 8 //