ACCESSION: MSBNK-Keio_Univ-KO008983
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/235; [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 0.90/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 471/235
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-8d9bbe8a7fa0323b9570
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  67.4 2.25 1
  69.3 1.42 1
  77.1 2.08 1
  81.1 38.98 24
  83.1 1.92 1
  95.1 53.81 33
  105.0 51.90 32
  107.0 16.66 10
  109.2 18.82 12
  111.2 11.08 7
  119.1 100.04 62
  131.0 13.00 8
  133.1 130.87 81
  135.1 18.24 11
  137.0 1.25 1
  139.0 9.91 6
  140.9 10.83 7
  145.2 8.50 5
  147.1 95.20 59
  149.1 3.58 2
  159.0 14.15 9
  161.1 75.80 47
  163.0 3.58 2
  165.1 17.57 11
  171.1 12.83 8
  173.2 32.73 20
  175.1 56.72 35
  177.1 5.08 3
  179.0 1.83 1
  189.1 1622.46 999
  193.2 23.57 15
  199.1 10.08 6
  207.1 40.40 25
  216.2 7.66 5
  217.1 167.27 103
  235.2 19.74 12
  253.0 2.33 1
  391.1 1.83 1
//