MassBank Record: KO008981

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Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/317; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$NAME: Enoxolone
CH$NAME: Glycyrrhetinate
CH$NAME: Glycyrrhetinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H46O4
CH$EXACT_MASS: 470.3396099999999933061189949512481689453125
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$LINK: COMPTOX DTXSID9020669
CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N
CH$LINK: KEGG C02283
CH$LINK: PUBCHEM 5340

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
//