MassBank Record: KO008978



 Glycyrrhetinic acid; LC-ESI-IT; MS2; m/z: 471; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008978
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS2; m/z: 471; [M+H]+
DATE: 2011.05.10 (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

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 MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90
MS$FOCUSED_ION: PRECURSOR_M/Z 471 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-002r-0982300000-9689eb9891b08df8844e PK$ANNOTATION: m/z struct. num formula mass 453.1 0 1 C30H45O3 453.33687 425.2 0 1 C28H41O3 425.30557 407.2 0 1 C29H43O 407.33139 317.2 1 1 C21H33O2 317.24806 263.1 1 1 C16H23O3 263.16472 235.2 1 1 C15H23O2 235.1698 PK$NUM_PEAK: 279 PK$PEAK: m/z int. rel.int. 121.2 4.94 1 127.1 7.39 1 129.2 106.76 2 130.0 51.21 1 131.1 1320.40 20 132.2 7.64 1 133.1 7264.15 110 133.8 16.58 1 135.1 5509.06 84 137.1 932.68 14 139.1 1596.78 24 141.1 2142.59 33 142.1 1755.70 27 143.1 2579.79 39 144.2 511.90 8 145.1 5717.98 87 146.0 152.13 2 147.1 5054.57 77 149.1 6992.73 106 149.9 45.34 1 151.1 1007.11 15 152.0 149.22 2 153.1 968.35 15 154.1 184.98 3 155.1 1284.76 20 156.1 1753.84 27 157.1 6579.04 100 158.1 658.43 10 159.1 8087.12 123 160.1 307.53 5 161.1 13173.29 200 162.2 25.49 1 163.1 3157.45 48 164.1 6.49 1 165.1 803.07 12 166.2 56.12 1 167.1 607.24 9 168.0 192.43 3 169.1 1288.64 20 170.1 299.23 5 171.1 6441.01 98 172.2 161.43 2 173.1 12473.94 189 174.2 143.82 2 175.1 20109.28 305 176.1 79.40 1 177.2 10099.68 153 178.2 35.82 1 179.1 2458.51 37 180.0 16.15 1 181.1 503.15 8 182.1 263.04 4 183.1 1194.27 18 184.1 272.80 4 185.1 2976.60 45 186.2 58.24 1 187.1 5555.78 84 188.3 119.00 2 189.1 65783.42 999 189.7 4.58 1 190.4 4.00 1 191.2 15001.60 228 193.1 1951.19 30 194.2 19.49 1 195.1 417.26 6 196.1 113.28 2 197.1 2470.36 38 198.1 103.55 2 199.1 13371.08 203 200.1 52.15 1 201.1 6279.55 95 202.1 27.61 1 203.1 3272.68 50 205.1 1045.93 16 206.3 10.73 1 207.1 3051.76 46 208.3 49.55 1 209.1 1740.23 26 210.0 58.46 1 211.1 2148.26 33 212.1 20.09 1 213.2 5001.92 76 214.1 66.79 1 215.1 7932.51 120 216.2 208.31 3 217.1 29041.59 441 217.8 27.76 1 219.2 2199.78 33 220.1 61.61 1 221.1 2409.72 37 222.2 43.85 1 223.1 628.15 10 224.3 72.76 1 225.1 1264.18 19 226.2 91.88 1 227.2 6178.87 94 228.1 36.94 1 229.2 2938.93 45 230.0 82.61 1 231.2 3551.33 54 233.1 1273.95 19 234.4 229.56 3 235.2 37508.11 570 236.3 100.64 2 237.1 534.75 8 238.2 110.34 2 239.2 1348.16 20 240.2 93.58 1 241.2 3171.07 48 243.2 2272.23 35 244.4 41.85 1 245.2 8854.74 134 247.1 461.51 7 249.1 1045.54 16 250.1 7.24 1 251.2 698.16 11 252.2 22.79 1 253.2 3458.18 53 254.1 98.97 2 255.2 2969.84 45 256.2 27.55 1 257.2 1934.01 29 258.4 7.64 1 259.2 2842.51 43 259.9 64.12 1 261.2 3196.92 49 262.4 160.34 2 263.1 22689.44 345 264.2 19.12 1 265.2 909.80 14 266.1 96.85 1 267.2 3075.52 47 269.2 3800.92 58 271.2 7554.83 115 271.9 2.94 1 273.2 2948.24 45 275.2 1301.00 20 277.2 5525.33 84 278.1 10.03 1 279.2 923.62 14 280.2 37.24 1 281.2 1383.49 21 283.2 1186.84 18 285.2 2847.38 43 287.2 1164.39 18 289.2 2483.39 38 291.2 5567.63 85 293.2 975.89 15 294.1 3.94 1 295.2 912.89 14 297.2 978.02 15 299.2 2270.43 34 300.2 33.00 1 301.2 1291.76 20 303.2 1128.39 17 304.4 13.58 1 305.2 479.20 7 306.6 66.58 1 307.2 328.65 5 309.2 676.76 10 311.2 1352.92 21 312.1 20.30 1 313.2 2071.43 31 315.2 2262.04 34 317.2 21541.26 327 318.4 30.88 1 319.2 828.10 13 320.1 9.21 1 321.3 291.04 4 322.4 16.09 1 323.3 546.72 8 324.4 33.37 1 325.2 778.83 12 326.3 7.61 1 327.2 1582.99 24 327.9 28.00 1 329.2 2225.99 34 330.0 29.58 1 331.2 1434.86 22 332.2 32.40 1 333.3 728.83 11 334.4 37.76 1 335.2 257.83 4 337.2 551.85 8 339.2 639.43 10 340.4 8.58 1 341.2 827.28 13 343.2 932.93 14 345.2 673.27 10 347.1 561.70 9 349.3 310.74 5 350.2 98.76 1 351.2 678.73 10 352.2 35.12 1 353.3 194.77 3 355.2 356.74 5 357.2 917.07 14 358.1 25.58 1 359.2 698.49 11 360.2 56.12 1 361.2 163.49 2 363.3 231.34 4 365.1 1058.33 16 366.3 74.16 1 367.2 259.80 4 368.3 57.82 1 369.2 371.96 6 370.2 3.39 1 371.2 258.28 4 372.1 31.82 1 373.2 165.49 3 374.3 73.34 1 375.2 82.25 1 376.1 32.24 1 377.2 50.67 1 378.4 66.82 1 379.2 1213.09 18 381.2 141.92 2 383.2 426.32 6 385.2 34.43 1 387.2 139.58 2 388.4 67.06 1 389.2 11473.66 174 390.3 474.48 7 391.1 1330.76 20 392.1 427.93 6 393.1 333.29 5 395.4 300.16 5 397.1 393.23 6 399.3 93.64 1 405.2 129.25 2 406.2 276.50 4 407.2 24878.51 378 408.0 36.79 1 408.9 900.56 14 409.9 408.96 6 411.2 278.98 4 413.2 120.76 2 415.2 17.82 1 417.2 317.99 5 419.4 9.18 1 420.1 14.58 1 421.0 7.67 1 423.2 260.23 4 424.3 284.26 4 425.2 31780.74 483 425.9 19.06 1 427.0 6.58 1 428.3 30.06 1 433.0 34.67 1 434.3 34.73 1 435.2 7599.95 115 437.1 106.34 2 438.1 42.82 1 439.2 116.04 2 443.1 5.64 1 444.1 40.67 1 447.5 6.91 1 449.1 17.49 1 449.7 23.88 1 450.9 84.12 1 451.6 9.24 1 452.4 265.32 4 453.1 13192.80 200 453.8 7.15 1 455.1 26.46 1 463.4 14.82 1 469.4 14.61 1 470.1 3.42 1 471.1 560.45 9 488.0 57.91 1 488.7 28.67 1 494.8 4.94 1 496.6 108.40 2 510.0 7.58 1 515.0 98.82 2 515.9 154.49 2 516.9 32.97 1 517.9 13.73 1 //