ACCESSION: MSBNK-Univ_Toyama-TY000009
RECORD_TITLE: Bufotalin; LC-ESI-ITTOF; MS; [M+CH3COOH-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 NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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$CHROMATOGRAPHY: RETENTION_TIME 1066.699 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0000590020-fffec1729f2d9857012e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  401.2303 8551439 117
  417.2682 7250074 100
  443.2432 30811200 423
  444.2448 10024762 138
  461.2544 6568866 90
  503.2647 72746818 999
  504.2682 26705047 367
  505.2683 5174801 71
  887.4984 18433633 253
  888.4976 10181776 140
  889.5030 4334846 60
//