MassBank Record: BS003240



 Hederagenin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003240
RECORD_TITLE: Hederagenin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.07)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Hederagenin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H48O4 CH$EXACT_MASS: 472.3553 CH$SMILES: C([C@]12C(C([C@@]([H])([C@@]([C@]1([H])C(C([C@@]3([C@]2([H])C(C(=C4[C@]3(C(C([C@@]5([C@@]4([H])C(C(C(C5([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])C([H])([H])[H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])C(O[H])([H])[H])O[H])([H])[H])([H])[H])([H])([H])[H] CH$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$LINK: INCHIKEY PGOYMURMZNDHNS-MYPRUECHSA-N CH$LINK: CAS 465-99-6
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8792-2005.24 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1343.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0000900002-91cef3331c8f57f19bb1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 471.3485 999 999 472.3519 271 271 473.3545 41 41 539.3355 73 73 540.3392 22 22 607.3224 18 18 943.7027 155 155 944.7061 92 92 945.7084 27 27 965.6838 21 21 966.6891 12 12 1416.0594 13 13 1417.0618 13 13 //

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