MassBank Record: KO008980



 Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/407; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008980
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/407; [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$FOCUSED_ION: PRECURSOR_M/Z 471/407 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0i0a-0893000000-8c751df9875ded8d6dbf PK$NUM_PEAK: 109 PK$PEAK: m/z int. rel.int. 115.1 8.67 110 117.1 4.75 61 119.1 40.17 512 121.1 33.51 427 123.1 3.76 48 128.2 8.42 107 129.2 1.00 13 131.0 9.00 115 133.1 20.92 267 134.9 1.33 17 137.1 12.84 164 139.0 2.67 34 141.1 13.76 175 142.0 9.91 126 143.0 3.75 48 144.2 5.25 67 145.1 44.91 572 147.1 7.83 100 155.1 2.25 29 157.0 23.43 298 158.0 5.50 70 159.2 50.24 640 161.0 41.00 522 163.2 31.67 403 165.0 5.33 68 167.0 9.00 115 169.1 16.78 214 171.1 32.93 419 173.1 27.67 352 175.0 38.47 490 177.1 7.75 99 181.9 4.17 53 182.9 2.50 32 184.2 2.33 30 185.1 38.93 496 187.1 5.24 67 189.2 36.26 462 191.1 26.50 338 193.0 11.00 140 195.1 4.17 53 196.1 14.92 190 197.0 13.57 173 197.9 1.42 18 199.1 66.14 843 201.2 71.03 905 203.1 9.17 117 209.3 6.25 80 211.1 34.01 433 213.1 58.82 749 215.1 56.83 724 216.1 8.56 109 217.1 44.41 566 225.1 31.80 405 226.2 0.83 11 227.1 32.10 409 229.0 7.83 100 231.1 14.17 181 236.9 1.74 22 239.1 18.50 236 241.1 22.99 293 243.2 19.00 242 245.1 22.84 291 251.2 13.16 168 253.2 11.17 142 254.2 7.75 99 255.2 6.24 79 257.2 18.17 231 259.3 5.58 71 261.1 1.33 17 263.1 2.17 28 265.1 6.25 80 266.4 0.92 12 267.2 7.74 99 269.3 26.34 336 271.2 31.16 397 273.2 21.93 279 275.1 5.58 71 277.2 1.75 22 279.1 6.57 84 281.1 19.51 249 283.2 30.20 385 285.2 16.92 216 287.2 10.09 129 291.2 7.17 91 293.2 8.09 103 295.4 4.92 63 297.1 9.00 115 299.2 17.84 227 301.5 15.08 192 305.2 8.33 106 307.3 5.42 69 311.2 32.23 411 313.3 36.54 465 319.1 3.17 40 321.2 3.67 47 325.2 2.50 32 333.2 14.91 190 335.3 6.75 86 336.1 3.50 45 337.0 4.17 53 339.2 3.33 42 347.2 5.84 74 351.2 14.24 181 352.3 2.58 33 360.1 14.00 178 363.2 11.83 151 379.3 6.42 82 389.2 78.42 999 407.2 24.34 310 //