ACCESSION: MSBNK-Keio_Univ-KO008980
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/407; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N
CH$LINK: COMPTOX DTXSID9020669

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
//