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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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
  235.2 1 1 C15H23O2 235.1698
  263.1 1 1 C16H23O3 263.16472
  317.2 1 1 C21H33O2 317.24806
  407.2 0 1 C29H43O 407.33139
  425.2 0 1 C28H41O3 425.30557
  453.1 0 1 C30H45O3 453.33687
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
//