ACCESSION: MSBNK-Univ_Toyama-TY000008
RECORD_TITLE: Bufalin; 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$NAME: Bufalin
CH$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
AC$CHROMATOGRAPHY: SOLVENT 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
//