ACCESSION: MSBNK-Keio_Univ-KO003037
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dr-0921500000-c98f722ae7e70e86c11d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  95.000 9901.0 34
  114.400 19802.0 69
  116.100 34653.5 121
  121.400 29703.0 103
  134.800 44554.5 155
  146.900 54455.5 189
  149.400 44554.5 155
  163.200 24752.5 86
  174.900 49505.0 172
  177.000 34653.5 121
  179.400 24752.5 86
  189.400 79208.0 276
  193.100 19802.0 69
  196.900 19802.0 69
  217.400 19802.0 69
  235.100 89109.0 310
  277.700 19802.0 69
  317.700 79208.0 276
  471.800 287129.0 999
//