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MassBank Record: KO000902

Glycyrrhizin; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000902
RECORD_TITLE: Glycyrrhizin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00di-0102000090-bed09978385e89f7fa03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  75.100 39604.0 17
  95.000 44554.5 19
  112.900 34653.5 15
  118.900 108911.0 47
  163.700 19802.0 8
  175.200 79208.0 34
  193.400 282178.5 121
  208.800 9901.0 4
  261.000 19802.0 8
  289.000 9901.0 4
  351.300 792080.0 339
  645.700 39604.0 17
  759.300 14851.5 6
  821.200 599010.5 256
  821.500 2336636.0 999
  822.200 123762.5 53
//

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