MassBank Record: MSBNK-Univ_Toyama-TY000067
ACCESSION: MSBNK-Univ_Toyama-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
CH$LINK: INCHIKEY
SCULJPGYOQQXTK-OLRINKBESA-N
AC$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 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//
system version 2.2.7-hotfix1