MassBank Record: KO008979



 Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/425; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008979
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/425; [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 0.90/0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 471/425 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-004i-0972200000-7bd50de3dc9c8464de64 PK$NUM_PEAK: 111 PK$PEAK: m/z int. rel.int. 119.0 4.92 21 121.1 53.33 223 123.0 13.24 55 125.0 4.59 19 127.9 5.50 23 131.1 9.92 41 132.9 30.66 128 135.2 43.93 183 139.1 3.91 16 141.0 1.58 7 142.0 12.75 53 143.1 8.17 34 145.1 21.26 89 147.2 26.91 112 149.2 32.84 137 151.0 2.58 11 157.0 6.58 27 158.2 4.91 20 159.2 34.83 145 161.0 28.58 119 163.1 27.25 114 165.1 0.75 3 167.0 9.92 41 169.1 15.41 64 171.1 50.66 211 172.1 12.33 51 173.1 56.25 235 175.1 64.73 270 177.1 239.40 999 182.2 7.83 33 183.1 18.50 77 184.9 3.00 13 187.0 21.74 91 189.1 62.84 262 191.1 46.98 196 195.1 2.25 9 197.0 10.58 44 199.1 12.83 54 201.0 26.92 112 203.0 32.27 135 207.3 22.08 92 209.0 8.00 33 210.2 0.83 3 211.0 6.91 29 213.2 14.41 60 215.1 18.58 78 217.1 77.50 323 219.1 4.33 18 222.1 2.17 9 225.1 7.17 30 227.1 5.84 24 229.2 13.17 55 231.1 9.50 40 233.0 18.49 77 235.2 13.66 57 237.1 14.91 62 239.2 19.41 81 241.1 13.33 56 243.2 28.41 119 245.3 24.74 103 247.2 3.16 13 251.1 4.92 21 252.2 0.75 3 253.0 17.17 72 255.2 17.08 71 257.2 41.08 171 259.2 24.68 103 263.0 9.24 39 265.3 20.49 86 267.1 27.91 116 269.1 121.50 507 269.8 1.25 5 271.2 12.92 54 273.2 41.76 174 275.2 13.68 57 281.0 3.41 14 283.2 27.10 113 285.1 25.74 107 289.1 40.99 171 291.0 2.58 11 293.3 23.66 99 295.3 4.50 19 297.2 8.09 34 299.2 12.17 51 301.2 17.84 74 303.2 1.42 6 309.1 15.75 66 311.0 1.50 6 313.0 12.33 51 315.0 3.00 13 323.2 6.42 27 325.2 3.75 16 329.2 28.17 118 331.2 3.83 16 333.4 17.42 73 337.2 3.92 16 341.1 4.16 17 345.4 2.58 11 346.4 5.66 24 349.2 14.00 58 351.2 12.41 52 357.1 9.00 38 361.2 11.25 47 365.0 1.50 6 369.3 29.02 121 379.0 5.58 23 389.1 43.08 180 397.2 5.00 21 406.1 1.67 7 407.1 126.25 527 425.2 98.56 411 //