ACCESSION: MSBNK-BS-BS003176
RECORD_TITLE: 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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
//