MassBank Record: KO003001

Home Search Record Index Data Privacy Imprint

Glycyrrhizin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003001
RECORD_TITLE: Glycyrrhizin; LC-ESI-QQ; MS2; CE:30 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: Glycyrrhizinate
CH$NAME: Glycyrrhizin
CH$NAME: Glycyrrhizic acid
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: COMPTOX DTXSID8047006
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-QWBHMCJMSA-N
CH$LINK: KEGG C02284
CH$LINK: NIKKAJI J1.238F
CH$LINK: PUBCHEM SID:5341

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 823
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0000901000-57104f23e3197f427a1d
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  453.8 2292080.0 999.0
  471.6 163366.0 71.0
  647.6 371288.0 162.0
  684.5 113862.0 50.0
  823.4 89109.0 39.0
//