ACCESSION: MSBNK-Keio_Univ-KO008981
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/317; [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 0.90/0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 471/317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-006t-0980000000-c27ff0b3454838c603b1
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  91.1 22.08 47
  95.0 1.33 3
  97.2 8.00 17
  105.1 9.25 20
  107.0 12.41 27
  109.1 4.25 9
  111.2 5.66 12
  119.1 18.90 41
  121.1 64.31 138
  123.3 1.33 3
  126.9 2.58 6
  129.1 4.41 9
  131.2 7.08 15
  133.1 35.91 77
  135.1 24.66 53
  137.1 2.17 5
  139.2 2.33 5
  140.9 1.83 4
  143.1 5.75 12
  145.0 3.67 8
  147.1 38.80 83
  149.1 465.47 999
  150.9 7.91 17
  155.1 46.48 100
  157.1 8.83 19
  159.1 95.73 205
  161.1 42.57 91
  163.1 7.58 16
  173.1 36.13 78
  175.1 22.15 48
  177.1 6.42 14
  181.1 7.75 17
  183.2 5.42 12
  185.1 10.74 23
  187.2 1.67 4
  189.1 41.21 88
  193.1 3.91 8
  197.0 18.83 40
  199.2 7.25 16
  201.1 4.33 9
  207.2 1.08 2
  211.1 10.08 22
  213.1 39.90 86
  215.1 94.03 202
  217.1 4.75 10
  219.1 33.32 72
  227.0 5.58 12
  229.1 38.81 83
  231.1 5.08 11
  233.1 20.66 44
  241.2 5.08 11
  243.2 24.98 54
  247.1 2.25 5
  253.2 45.48 98
  257.1 2.50 5
  259.1 9.92 21
  261.1 162.01 348
  271.2 313.87 674
  275.1 17.99 39
  281.1 5.91 13
  289.4 48.64 104
  299.2 96.71 208
  317.2 57.81 124
  391.1 9.33 20
//