ACCESSION: MSBNK-RIKEN_ReSpect-PM019129
RECORD_TITLE: Glabridin, 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-; LC-ESI-QIT; MS2
DATE: 2009.11.18
AUTHORS: F. Matsuda and M. Suzuki.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Simons, R.; Vincken, J.-P.; Bakx, E. J.; Verbruggen, M. A.; Gruppen, H. A Rapid Screening Method for Prenylated Flavonoids with Ultra-High-Performance Liquid Chromatography/Electrospray Ionisation Mass Spectrometry in Licorice Root Extracts. Rapid Communications in Mass Spectrometry 2009, 23 (19), 3083–93. DOI:10.1002/rcm.4215
COMMENT: Obtained from extract mixture
COMMENT: N/D

CH$NAME: Glabridin
CH$NAME: 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavane
CH$FORMULA: C₂₀H₂₀O₄
CH$EXACT_MASS: 324.376
CH$SMILES: CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
CH$IUPAC: InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
CH$LINK: CAS 59870-68-7
CH$LINK: INCHIKEY LBQIJVLKGVZRIW-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:124052
CH$LINK: COMPTOX DTXSID00208589
SP$SAMPLE: Glycyrrhiza glabra

AC$INSTRUMENT: Thermo Scientific LTQ-XL (San Jose, CA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35%
AC$CHROMATOGRAPHY: SOLVENT H2O/CH3CN/CH3COOH

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 325

PK$SPLASH: splash10-000i-0920000000-7e242e2851074ac7e2fe
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  123.0 35.0 350
  189.0 100.0 999
  203.0 21.0 210
  215.0 8.0 80
  269.0 14.0 140
//