MassBank Record: BS003176



 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003176
RECORD_TITLE: 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.07)
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$NAME: 18-Beta-glycyrrhetinic acid CH$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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.844-1505.06 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$FOCUSED_ION: PRECURSOR_M/Z 470.3369 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00or-0000900000-ada4fdd603d1852beae8 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 325.2154 3 3 339.2327 3 3 341.2482 3 3 353.2478 7 7 354.2522 2 2 355.2644 187 187 356.2678 46 46 357.2731 6 6 393.2809 5 5 394.2825 2 2 395.2936 2 2 407.2950 3 3 409.3110 104 104 410.3153 29 29 411.3187 5 5 423.3258 37 37 424.3304 13 13 425.2623 1 1 425.3438 759 759 426.3467 265 265 427.3492 36 36 428.3516 4 4 453.3038 2 2 469.2542 2 2 469.3341 999 999 470.3369 376 376 471.3386 52 52 472.3405 6 6 1217.6810 2 2 1223.2849 2 2 1237.8197 2 2 1261.2523 2 2 1264.6123 1 1 1272.7783 1 1 1290.3938 1 1 1296.7660 2 2 1297.5873 2 2 1302.7100 2 2 1307.5000 2 2 1333.4899 1 1 1335.7858 1 1 1336.4908 1 1 1348.2832 1 1 1355.2668 1 1 1392.1483 2 2 1400.6490 1 1 1402.8112 1 1 1404.4998 2 2 1411.8367 1 1 1416.7887 1 1 1430.3718 2 2 1440.5417 2 2 1457.4000 1 1 1464.2062 2 2 1465.1168 1 1 1467.2144 1 1 1470.9611 2 2 1478.7018 2 2 1481.0653 1 1 1483.9261 2 2 1488.7318 1 1 1490.0596 2 2 1491.4612 2 2 1491.7894 2 2 1491.9839 2 2 1495.3141 2 2 1501.9802 1 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)