ACCESSION: MSBNK-BS-BS003177
RECORD_TITLE: 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 470.3373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0000900000-276dcd237f3df1b55bf7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  353.2479 1 1
  355.2637 16 16
  356.2672 3 3
  409.3110 8 8
  410.3149 2 2
  423.3264 5 5
  424.3306 2 2
  425.3433 171 171
  426.3463 57 57
  427.3487 8 8
  469.3345 999 999
  469.4413 1 1
  470.3373 341 341
  471.3398 48 48
  472.3427 6 6
//