ACCESSION: MSBNK-Keio_Univ-KO008979
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/425; [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$FOCUSED_ION: PRECURSOR_M/Z 471/425
MS$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
//