MassBank Record: TY000008



 Bufalin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000008
RECORD_TITLE: Bufalin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (2008.09.03, 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Bufalin CH$NAME: Bufa-20,22-dienolide,3,14-dihydroxy-,(3beta,5beta)- CH$NAME: 5beta-Bufa-20,22-dienolide,3beta,14-dihydroxy- CH$NAME: 3,14-dihydroxy-bufa-20,22-dienolide CH$NAME: (3beta,5beta)-3,14-Dihydroxybufa-20,22-dienolide CH$NAME: 3beta,14-Dihydroxy-5beta,20(22)-bufadienolide CH$NAME: 5beta,20(22)-Bufadienolide-3beta,14-diol CH$NAME: 3beta,14-Dihydroxy-5beta,14beta-bufa-20,22-dienolide CH$NAME: 3,14-Dihydroxybufa-20,22-dienolide, (3beta,5beta,14beta)-form CH$NAME: LMST01130001 CH$NAME: HSCI1_000110 CH$NAME: B0261_SIGMA CH$NAME: SMP2_000290 CH$NAME: NSC 248518 CH$NAME: BRN 5141601 CH$NAME: NSC 89595 CH$NAME: LS-45286 CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C24H34O4 CH$EXACT_MASS: 386.24571 CH$SMILES: C(C1([H])4)(C)(C5)C([H])(CC(O)C5)CCC(C(C(C)(CC4)2)(O)CCC2C(C=3)=COC(=O)C3)1[H] CH$IUPAC: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 CH$LINK: CAS 465-21-4 CH$LINK: CHEMSPIDER 2370 9666 7826155 CH$LINK: NIKKAJI J5.889K CH$LINK: PUBCHEM CID:10061 CID:2464 CID:9547215 CID: 10452756 CH$LINK: INCHIKEY QEEBRPGZBVVINN-BMPKRDENSA-N CH$LINK: COMPTOX DTXSID90873563
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$CHROMATOGRAPHY: RETENTION_TIME 1181.899 sec AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-000j-0009700100-425b285c2540cf0d95df PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 359.2612 10324127 118 385.2363 87654173 999 386.2381 25374143 289 403.2471 9356957 107 445.2585 69399644 791 446.2591 22251108 254 771.4797 16301514 186 772.4845 8472505 97 //

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