MassBank Record: TY000101



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

ACCESSION: TY000101
RECORD_TITLE: Cinobufagin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]-
DATE: 2016.01.19 (Created 2010.06.22, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Cinobufagin CH$NAME: (3beta,5beta,15beta,16beta)-16-(Acetyloxy)-14,15-epoxy-3-hydroxy-bufa-20,22-dienolide CH$NAME: 14,15beta-Epoxy-3beta,16beta-dihydroxy-5beta-bufa-20,22-dienolide 16-acetate CH$NAME: 14,15-Epoxy-14H-cyclopenta[a]phenanthrene bufa-20,22-dienolide deriv. CH$NAME: Cinobufagine CH$COMPOUND_CLASS: Natural Product; Steroid CH$FORMULA: C26H34O6 CH$EXACT_MASS: 442.23554 CH$SMILES: C(OC(C5C(C=6)=COC(=O)C6)C(C(C52C)(C(C4)(C(C(C)(C([H])3C4)CCC(C3)O)(CC2)[H])[H])1)O1)(C)=O CH$IUPAC: InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 CH$LINK: CAS 470-37-1
AC$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 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) 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$CHROMATOGRAPHY: RETENTION_TIME 21.397450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 501.243300 MS$FOCUSED_ION: ION_TYPE [(M+CH3COOH)-H]-
PK$SPLASH: splash10-0udi-0000190000-558fae5b76a7ce5518a0 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 222.995600 73844.000000 4 273.769100 73844.000000 4 381.202000 211460.000000 10 385.303000 73844.000000 4 399.214600 73844.000000 4 400.213600 73844.000000 4 401.810800 73844.000000 4 406.757000 73844.000000 4 415.250700 141431.000000 7 441.218100 177995.000000 9 459.241700 1240487.000000 61 460.230700 494323.000000 24 462.873200 73844.000000 4 477.206300 438985.000000 21 479.202600 209018.000000 10 485.216500 601633.000000 29 486.211900 215276.000000 11 487.229500 969873.000000 47 488.226900 387013.000000 19 492.162900 73844.000000 4 495.472800 73844.000000 4 501.243300 20411604.000000 999 501.458500 316328.000000 15 501.652200 391193.000000 19 501.932000 245582.000000 12 502.255000 8011032.000000 392 502.578100 141431.000000 7 503.246100 3346673.000000 164 504.238300 2680429.000000 131 505.231300 610723.000000 30 506.225400 141431.000000 7 507.177200 73844.000000 4 712.057100 73844.000000 4 759.120200 73844.000000 4 821.265200 73844.000000 4 847.775700 73844.000000 4 901.482700 73844.000000 4 915.879600 73844.000000 4 929.101200 73844.000000 4 934.028600 73844.000000 4 962.435500 73844.000000 4 976.558200 73844.000000 4 1010.298100 141431.000000 7 1062.702500 73844.000000 4 1080.317600 73844.000000 4 1081.739400 73844.000000 4 1086.390400 73844.000000 4 1087.721100 73844.000000 4 1143.013100 73844.000000 4 1152.062700 73844.000000 4 1189.843900 73844.000000 4 1196.017300 73844.000000 4 1241.301800 73844.000000 4 1754.293100 73844.000000 4 1835.261400 73844.000000 4 //