ACCESSION: MSBNK-RIKEN_ReSpect-PM000418
RECORD_TITLE: Apigenin-7-O-glucoside; LC-ESI-QQ; MS2
DATE: 2006.04.20
AUTHORS: Sanchez-Rabaneda F, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Sánchez-Rabaneda, F.; Jáuregui, O.; Casals, I.; Andrés-Lacueva, C.; Izquierdo-Pulido, M.; Lamuela-Raventós, R. M. Liquid Chromatographic/Electrospray Ionization Tandem Mass Spectrometric Study of the Phenolic Composition of Cocoa (Theobroma Cacao). Journal of Mass Spectrometry 2003, 38 (1), 35–42. DOI:10.1002/jms.395
COMMENT: 726

CH$NAME: Apigenin-7-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin glycoside
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 578-74-5
CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N
CH$LINK: PUBCHEM CID:5280704
SP$SAMPLE: Theobroma cacao

AC$INSTRUMENT: Agilent (Waldbronn, Germany) Model 1100; API 3000 triple-quadrupole mass spectrometer (Perkin-Elmer Sciex, Concord, ON, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
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/NH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 431

PK$SPLASH: splash10-00lr-0060900000-25014291072e35f1be65
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
269.0 75.0 749
431.0 100.0 999
//