ACCESSION: MSBNK-RIKEN_ReSpect-PS044002
RECORD_TITLE: Glycyrrhizin, glycyrrhizic Acid, 3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Nacalai-T, 17239-06.
COMMENT: PRIMe compound in-house ID H0048
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: CLASS1 Terpenoid CLASS2 Triterpenoid CLASS3 Glycyrrhetinic acid
CH$FORMULA: C₄₂H₆₂O₁₆
CH$EXACT_MASS: 822.942
CH$SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
CH$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)
CH$LINK: CAS 1405-86-3
CH$LINK: KEGG C02284
CH$LINK: PUBCHEM CID:14982
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 823.91

PK$SPLASH: splash10-0fk9-0000602090-dd9fcfe598525f4d51cc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  452.0 8371.0 95
  453.0 84031.0 956
  454.0 65991.0 751
  455.0 7617.0 87
  471.0 4667.0 53
  647.0 24261.0 276
  648.0 32719.0 372
  649.0 6994.0 80
  822.0 16586.0 189
  823.0 83237.0 947
  824.0 87799.0 999
  825.0 44115.0 502
//