ACCESSION: MSBNK-RIKEN_ReSpect-PM019122
RECORD_TITLE: 2-Propen-1-one, 3-[4-[(2-O-D-apio-.beta.-D-furanosyl-.beta.-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (2E)-, Isoliquiritin apioside; 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$NAME: 2-Propen-1-one, 3-[4-[(2-O-D-apio-.beta.-D-furanosyl-.beta.-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (2E)-
CH$NAME: Isoliquiritin apioside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Chalcone
CH$FORMULA: C₂₆H₃₀O₁₃
CH$EXACT_MASS: 550.513
CH$SMILES: O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21
CH$IUPAC: InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
CH$LINK: CAS 120926-46-7
CH$LINK: INCHIKEY FTVKHUHJWDMWIR-DWMQJYMWSA-N
CH$LINK: PUBCHEM CID:10076238
CH$LINK: COMPTOX DTXSID20904894
SP$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 POSITIVE
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 551

PK$SPLASH: splash10-0aor-0090700000-c646d4c4e72443626297
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
257.0 100.0 999
419.0 88.0 879
//