ACCESSION: MSBNK-Univ_Toyama-TY000016
RECORD_TITLE: Bufotalin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.09.03, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Bufotalin
CH$NAME: Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)-
CH$NAME: 5beta-Bufa-20,22-dienolide, 3beta,14,16beta-trihydroxy-, 16-acetate
CH$NAME: 3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetate
CH$NAME: LS-45309
CH$NAME: NSC89596
CH$NAME: Bufotaline
CH$NAME: 16beta-Acetoxy-3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₂₆H₃₆O₆
CH$EXACT_MASS: 444.25119
CH$SMILES: C(C1([H])2)CC(C4C(C=5)=COC(=O)C5)(C(CC(OC(C)=O)4)(C1([H])CCC([H])(C3)C2(C)CCC3O)O)C
CH$IUPAC: InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
CH$LINK: CAS 471-95-4
CH$LINK: CHEMSPIDER 9715 227826 16735710
CH$LINK: NIKKAJI J5.948J
CH$LINK: PUBCHEM CID:259578 CID:10119
CH$LINK: INCHIKEY VOZHMAYHYHEWBW-NVOOAVKYSA-N
CH$LINK: COMPTOX DTXSID60894008

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$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
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$CHROMATOGRAPHY: RETENTION_TIME 1069.701 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0002-0000900000-fa1360d1cff0dc8f9803
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  445.2576 155686632 999
  446.2589 46419033 298
  889.5144 11250874 72
//