ACCESSION: MSBNK-Keio_Univ-KO003038
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G075

CH$NAME: Glycyrrhetinate
CH$NAME: Glycyrrhetinic acid
CH$NAME: Enoxolone
CH$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 SID:5340
CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N
CH$LINK: COMPTOX DTXSID9020669

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 471
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-0920000000-8fdceaabf14a85e5a5eb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  83.800 19802.0 307
  119.100 44554.5 692
  121.000 49505.0 768
  135.100 64356.5 999
  149.400 34653.5 538
  160.900 14851.5 231
  189.300 19802.0 307
  198.900 29703.0 461
  235.700 24752.5 384
  253.300 14851.5 231
  285.000 19802.0 307
//