MassBank Record: KO008981



 Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/317; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008981
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/317; [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 0.90/0.85
MS$FOCUSED_ION: PRECURSOR_M/Z 471/317 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-006t-0980000000-c27ff0b3454838c603b1 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 91.1 22.08 47 95.0 1.33 3 97.2 8.00 17 105.1 9.25 20 107.0 12.41 27 109.1 4.25 9 111.2 5.66 12 119.1 18.90 41 121.1 64.31 138 123.3 1.33 3 126.9 2.58 6 129.1 4.41 9 131.2 7.08 15 133.1 35.91 77 135.1 24.66 53 137.1 2.17 5 139.2 2.33 5 140.9 1.83 4 143.1 5.75 12 145.0 3.67 8 147.1 38.80 83 149.1 465.47 999 150.9 7.91 17 155.1 46.48 100 157.1 8.83 19 159.1 95.73 205 161.1 42.57 91 163.1 7.58 16 173.1 36.13 78 175.1 22.15 48 177.1 6.42 14 181.1 7.75 17 183.2 5.42 12 185.1 10.74 23 187.2 1.67 4 189.1 41.21 88 193.1 3.91 8 197.0 18.83 40 199.2 7.25 16 201.1 4.33 9 207.2 1.08 2 211.1 10.08 22 213.1 39.90 86 215.1 94.03 202 217.1 4.75 10 219.1 33.32 72 227.0 5.58 12 229.1 38.81 83 231.1 5.08 11 233.1 20.66 44 241.2 5.08 11 243.2 24.98 54 247.1 2.25 5 253.2 45.48 98 257.1 2.50 5 259.1 9.92 21 261.1 162.01 348 271.2 313.87 674 275.1 17.99 39 281.1 5.91 13 289.4 48.64 104 299.2 96.71 208 317.2 57.81 124 391.1 9.33 20 //