ACCESSION: MSBNK-RIKEN_ReSpect-PM019110
RECORD_TITLE: Glabrene, [3,8'-Bi-2H-1-benzopyran]-5',7-diol, 2',2'-dimethyl-; 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$NAME: Glabrene
CH$NAME: [3,8'-Bi-2H-1-benzopyran]-5',7-diol, 2',2'-dimethyl-
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavene
CH$FORMULA: C₂₀H₁₈O₄
CH$EXACT_MASS: 322.36
CH$SMILES: CC1(C)C=Cc2c(O)ccc(C3=Cc4ccc(O)cc4OC3)c2O1
CH$IUPAC: InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
CH$LINK: CAS 60008-03-9
CH$LINK: INCHIKEY NGGYSPUAKQMTNP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:480774
CH$LINK: COMPTOX DTXSID90208715
SP$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 321

PK$SPLASH: splash10-0a4i-0239000000-87e1ac43095426b46b49
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  145.0 14.0 140
  175.0 18.0 180
  277.0 27.0 270
  293.0 18.0 180
  303.0 27.0 270
  306.0 100.0 999
//