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MassBank Record: MSBNK-BS-BS003178

18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003178
RECORD_TITLE: 18-Beta-glycyrrhetinic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.05)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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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