ACCESSION: MSBNK-Univ_Toyama-TY000069
RECORD_TITLE: Resibufogenin; 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$NAME: Resibufogenin
CH$NAME: Bufa-20,22-dienolide, 14,15-epoxy-3-hydroxy-, (3beta,5beta,15beta)-
CH$NAME: 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta-hydroxy-
CH$NAME: 14,15beta-Epoxy-3beta-hydroxy-5beta-bufa-20,22-dienolide
CH$NAME: 3beta-Hydroxy-14,15beta-epoxy-5beta-bufa-20,22-dienolide
CH$NAME: Bufogenin
CH$NAME: NSC 90783
CH$NAME: Recibufogenin
CH$NAME: Resi
CH$NAME: Respigon
CH$COMPOUND_CLASS: Natural Product; Steroid
CH$FORMULA: C₂₄H₃₂O₄
CH$EXACT_MASS: 384.23006
CH$SMILES: C(C5(C)6)([H])(CC(O)CC6)CCC(C5([H])1)(C(O4)(C42)C(C(C(C=3)=COC(=O)C3)C2)(C)CC1)[H]
CH$IUPAC: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
CH$LINK: CAS 465-39-4
CH$LINK: NIKKAJI J2.050H
CH$LINK: PUBCHEM CID:10063 CID:259992 CID:6917974 CID:5320932
CH$LINK: INCHIKEY ATLJNLYIJOCWJE-CWMZOUAVSA-N
CH$LINK: COMPTOX DTXSID0046808

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$CHROMATOGRAPHY: RETENTION_TIME 1276.101 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-000i-0009000000-aef4c3b441dcbebfccdd
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
385.2366 65852130 999
386.2383 16373280 248
//