MassBank Record: TY000067



 Cinobufagin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000067
RECORD_TITLE: Cinobufagin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cinobufagin CH$NAME: Cinobufagine CH$NAME: Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3beta,5beta,15beta,16beta)- CH$NAME: 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta-dihydroxy-, 16-acetate CH$NAME: 14,15-Epoxy-14H-cyclopenta[a]phenanthrene, bufa-20,22-dienolide deriv. CH$NAME: NSC 90325 CH$COMPOUND_CLASS: Natural Product; Steroid CH$FORMULA: C26H34O6 CH$EXACT_MASS: 442.23554 CH$SMILES: C(OC(C5C(C=6)=COC(=O)C6)C(C(C52C)(C(C4)(C(C(C)(C([H])3C4)CCC(C3)O)(CC2)[H])[H])1)O1)(C)=O CH$IUPAC: InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 CH$LINK: CAS 470-37-1 CH$LINK: NIKKAJI J12.037E CH$LINK: PUBCHEM CID:10103 CID:11969542 CID:5315915 CID:633349 CID:10049000
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 1268.901 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-0006-0000900000-c8d3cf6d93dd584937b3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 443.2425 54709675 999 444.2461 16917320 309 //