ACCESSION: MSBNK-Keio_Univ-KO008984
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/217; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G075
COMMENT: [MS2] KO008978

CH$NAME: Glycyrrhetinate
CH$NAME: Enoxolone
CH$NAME: Glycyrrhetinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₆O₄
CH$EXACT_MASS: 470.33961
CH$SMILES: C(C1(C)C(O)=O)C(C=52)([H])C(CCC2(C(C3([H])C(=O)C5)(C)CCC(C(C)(C)4)([H])C(C)3CCC(O)4)C)(C)CC1
CH$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$LINK: CAS 1449-05-4 471-53-4
CH$LINK: CHEBI 30853
CH$LINK: KEGG C02283
CH$LINK: PUBCHEM 5340
CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N
CH$LINK: COMPTOX DTXSID9020669

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 471/217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-016r-0950000000-f1a7388083748fc1d6a3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  95.1 8.99 115
  97.1 11.81 151
  107.1 6.75 86
  109.1 4.32 55
  118.9 27.40 351
  121.0 6.50 83
  133.1 18.96 243
  135.0 1.25 16
  137.1 7.00 90
  146.7 7.00 90
  157.1 4.50 58
  161.1 22.79 292
  171.1 0.75 10
  173.0 23.60 302
  175.1 23.17 297
  189.1 43.76 560
  199.1 22.70 291
  217.1 78.01 999
  225.2 9.42 121
  226.1 32.67 418
  226.8 1.67 21
  227.7 5.25 67
  229.3 1.00 13
//