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MassBank Record: MSBNK-RIKEN_ReSpect-PM019116

Hispaglabridin A, 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methyl-2-buten-1-yl)-; LC-ESI-QIT; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PM019116
RECORD_TITLE: Hispaglabridin A, 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methyl-2-buten-1-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$NAME: Hispaglabridin A
CH$NAME: 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methyl-2-buten-1-yl)-
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavane
CH$FORMULA: C25H28O4
CH$EXACT_MASS: 392.495
CH$SMILES: CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O
CH$IUPAC: InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
CH$LINK: CAS 68978-03-0
CH$LINK: INCHIKEY HZHXMXSXYQCAIG-KRWDZBQOSA-N
CH$LINK: PUBCHEM CID:442774
CH$LINK: COMPTOX DTXSID00988738
SP$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$SPLASH: splash10-0udi-0590000000-a6b829ae2186bd680956
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  177.0 63.0 629
  189.0 40.0 400
  201.0 49.0 490
  203.0 100.0 999
  215.0 36.0 360
//

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