ACCESSION: MSBNK-RIKEN_ReSpect-PM019117
RECORD_TITLE: 3-hydroxy-glabrol, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-; 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$NAME: 3-hydroxy-glabrol
CH$NAME: 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavane
CH$FORMULA: C₂₅H₂₈O₅
CH$EXACT_MASS: 408.494
CH$SMILES: CC(C)=CCc1cc([C@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O
CH$IUPAC: InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1
CH$LINK: CAS 74148-41-7
CH$LINK: INCHIKEY LAQLCZKPJGMFRM-BJKOFHAPSA-N
CH$LINK: PUBCHEM CID:480854
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 407

PK$SPLASH: splash10-0udi-0090000000-7d3f78ab40d620697494
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  159.0 2.0 20
  203.0 100.0 999
  221.0 3.0 30
//