MassBank Record: KO008982



 Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/263; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008982
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/263; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N
AC$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 0.90/0.65
MS$FOCUSED_ION: PRECURSOR_M/Z 471/263 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00ks-1960000000-4db45cc2136ac39a1a0b PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 81.1 57.00 68 83.1 28.25 34 85.0 4.17 5 93.1 5.17 6 95.1 194.79 232 97.2 15.33 18 105.1 18.50 22 107.2 19.58 23 109.2 18.58 22 111.1 26.91 32 119.1 49.25 59 121.0 30.33 36 123.1 47.66 57 125.1 13.75 16 133.1 67.31 80 135.0 3.67 4 137.2 2.00 2 139.0 33.99 41 141.1 2.67 3 143.0 11.67 14 145.1 10.75 13 147.2 17.25 21 149.1 24.42 29 151.1 19.75 24 153.1 24.24 29 155.1 4.08 5 157.1 33.23 40 159.1 15.08 18 161.1 124.14 148 162.9 7.50 9 165.1 13.49 16 171.3 17.50 21 173.1 186.30 222 175.1 58.73 70 180.7 5.25 6 185.2 1.08 1 187.1 11.42 14 188.3 8.75 10 189.1 837.16 999 191.1 7.92 9 193.0 17.33 21 199.1 328.62 392 203.2 21.75 26 207.1 11.08 13 217.1 785.34 937 221.1 13.24 16 227.1 36.67 44 234.1 5.92 7 235.1 342.54 409 245.2 240.76 287 248.3 7.33 9 263.3 7.42 9 391.1 26.07 31 //