ACCESSION: MSBNK-Keio_Univ-KO008982
RECORD_TITLE: Glycyrrhetinic acid; LC-ESI-IT; MS3; m/z: 471/263; [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 0.90/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 471/263
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00ks-1960000000-4db45cc2136ac39a1a0b
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  81.1 57.00 68
  83.1 28.25 34
  85.0 4.17 5
  93.1 5.17 6
  95.1 194.79 232
  97.2 15.33 18
  105.1 18.50 22
  107.2 19.58 23
  109.2 18.58 22
  111.1 26.91 32
  119.1 49.25 59
  121.0 30.33 36
  123.1 47.66 57
  125.1 13.75 16
  133.1 67.31 80
  135.0 3.67 4
  137.2 2.00 2
  139.0 33.99 41
  141.1 2.67 3
  143.0 11.67 14
  145.1 10.75 13
  147.2 17.25 21
  149.1 24.42 29
  151.1 19.75 24
  153.1 24.24 29
  155.1 4.08 5
  157.1 33.23 40
  159.1 15.08 18
  161.1 124.14 148
  162.9 7.50 9
  165.1 13.49 16
  171.3 17.50 21
  173.1 186.30 222
  175.1 58.73 70
  180.7 5.25 6
  185.2 1.08 1
  187.1 11.42 14
  188.3 8.75 10
  189.1 837.16 999
  191.1 7.92 9
  193.0 17.33 21
  199.1 328.62 392
  203.2 21.75 26
  207.1 11.08 13
  217.1 785.34 937
  221.1 13.24 16
  227.1 36.67 44
  234.1 5.92 7
  235.1 342.54 409
  245.2 240.76 287
  248.3 7.33 9
  263.3 7.42 9
  391.1 26.07 31
//