ACCESSION: MSBNK-Keio_Univ-KO000901
RECORD_TITLE: Glycyrrhizin; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G057

CH$NAME: Glycyrrhizate
CH$NAME: Glycyrrhizin
CH$NAME: Glycyrrhizic acid
CH$NAME: Glycyrrhizinate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₂H₆₂O₁₆
CH$EXACT_MASS: 822.40379
CH$SMILES: OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
CH$LINK: CAS 1405-86-3
CH$LINK: CHEBI 29807
CH$LINK: KEGG C02284
CH$LINK: NIKKAJI J1.238F
CH$LINK: PUBCHEM SID:5341
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-QWBHMCJMSA-N
CH$LINK: COMPTOX DTXSID8047006

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 821
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000000090-380d12d32657ccb592bc
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  92.800 9901.0 2
  118.900 143564.5 28
  154.400 14851.5 3
  164.300 9901.0 2
  193.300 29703.0 6
  209.200 34653.5 7
  213.500 34653.5 7
  221.900 14851.5 3
  286.900 9901.0 2
  351.300 198020.0 39
  366.800 19802.0 4
  489.300 24752.5 5
  640.800 9901.0 2
  684.000 19802.0 4
  821.700 5059411.0 999
//