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MassBank Record: MSBNK-RIKEN-PR100258

Glycyrrhizin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: MSBNK-RIKEN-PR100258
RECORD_TITLE: Glycyrrhizin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Glycyrrhizin
CH$NAME: glycyrrhizic Acid
CH$NAME: 3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid
CH$COMPOUND_CLASS: Prenol Lipids; Isoprenoids
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: CHEMSPIDER 14263
CH$LINK: KEGG C02284
CH$LINK: KNAPSACK C00003522
CH$LINK: PUBCHEM CID:14982
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-QWBHMCJMSA-N
CH$LINK: COMPTOX DTXSID8047006

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 823.41157
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0000901000-22da39f178b78eb4cafe
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  149.1348 72.56 22
  189.1639 71.52 22
  217.1602 69.61 21
  407.3314 113.5 34
  435.3259 133.5 41
  453.3358 3293 999
  471.3469 259.6 79
  647.3802 449.9 136
  823.4116 376 114
//

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