MassBank Record: BS003178



 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003178
RECORD_TITLE: 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.05)
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$NAME: 18-Beta-glycyrrhetinic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H46O4 CH$EXACT_MASS: 470.3396 CH$SMILES: C([C@]12C(C([C@@](C([C@@]1([H])C3=C(C(=O)C4([C@]5(C(C([C@@]([H])(C([C@]5([H])C(C([C@]4([C@@]3(C(C2([H])[H])([H])[H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H])([H])[H])([H])[H])C([H])([H])[H])[H])[H])([H])[H])(C([H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: CAS 471-53-4 CH$LINK: COMPTOX DTXSID9020669
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8807-3005.14 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 1449 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0000911000-952bbb171fba142dba69 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.9860 27 27 151.9987 11 11 161.0260 15 15 174.9574 23 23 242.9454 12 12 248.9695 20 20 265.1501 17 17 469.3347 999 999 470.3372 316 316 471.3423 59 59 537.3219 179 179 538.3263 65 65 605.3099 83 83 606.3137 28 28 673.2958 40 40 674.3039 23 23 741.2803 32 32 809.2719 21 21 939.6752 54 54 940.6757 28 28 //

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