ACCESSION: MSBNK-RIKEN_ReSpect-PM019113
RECORD_TITLE: Glabrol, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-, (2S)-; 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$NAME: Glabrol
CH$NAME: 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-, (2S)-
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavane
CH$FORMULA: C₂₅H₂₈O₄
CH$EXACT_MASS: 392.495
CH$SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
CH$IUPAC: InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
CH$LINK: CAS 59870-65-4
CH$LINK: INCHIKEY CUFAXDWQDQQKFF-DEOSSOPVSA-N
CH$LINK: PUBCHEM CID:11596309
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 391

PK$SPLASH: splash10-0udi-0290000000-6e86b546593abaa6b0fb
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  159.0 5.0 50
  187.0 24.0 240
  203.0 100.0 999
//