ACCESSION: MSBNK-RIKEN_ReSpect-PM019111
RECORD_TITLE: Glabrone, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-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$NAME: Glabrone
CH$NAME: 4H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone
CH$FORMULA: C₂₀H₁₆O₅
CH$EXACT_MASS: 336.343
CH$SMILES: CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1
CH$IUPAC: InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
CH$LINK: CAS 60008-02-8
CH$LINK: INCHIKEY COLMVFWKLOZOOP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5317652
CH$LINK: COMPTOX DTXSID30208714
SP$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 NEGATIVE
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 335

PK$SPLASH: splash10-0006-0091000000-dcd477af50602b8f679b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  213.0 17.0 170
  291.0 100.0 999
  292.0 11.0 110
  307.0 10.0 100
  320.0 18.0 180
//