MassBank Record: TY000138



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

ACCESSION: TY000138
RECORD_TITLE: Hederagenin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.09.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hederagenin CH$NAME: 3,23-Dihydroxy-, (3beta,4alpha) -olean-12-en-28-oic acid CH$NAME: 3beta,23-Dihydroxy-olean-12-en-28-oic acid CH$NAME: Astrantiagenin E CH$NAME: Caulosapogenin CH$NAME: Hederagenic acid CH$NAME: Hederagenine CH$NAME: Hederagenol CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C30H48O4 CH$EXACT_MASS: 472.35526 CH$SMILES: C(=C53)CC([H])(C(C3(C)CCC(C5([H])4)(CCC(C4)(C)C)C(O)=O)(C)2)C(C)(C(CC2)([H])1)CCC(C(CO)1C)O CH$IUPAC: InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 CH$LINK: CAS 465-99-6
AC$INSTRUMENT: LCMS-IT-TOF AC$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 24.972450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 471.337900
PK$SPLASH: splash10-00di-0000900003-cea5879ec0c978bb7766 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 471.337900 17290759.000000 999 471.546500 234677.000000 14 471.734400 359526.000000 21 472.005700 253919.000000 15 472.339800 5945445.000000 344 472.548700 126959.000000 7 472.736700 131321.000000 8 473.342800 1073382.000000 62 474.346900 171813.000000 10 507.320200 458349.000000 26 508.338000 108116.000000 6 509.313400 171813.000000 10 510.311500 67063.000000 4 943.706500 4958863.000000 287 944.267500 126199.000000 7 944.710400 3416960.000000 197 945.271700 96550.000000 6 945.685400 976869.000000 56 946.720000 212866.000000 12 965.677900 406365.000000 23 966.693500 393168.000000 23 967.709600 108116.000000 6 //