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MassBank Record: PM000415

Quercitrin; LC-ESI-QQ; MS2

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

ACCESSION: PM000415
RECORD_TITLE: Quercitrin; 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$NAME: Quercitrin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS 522-12-3
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N
CH$LINK: PUBCHEM CID:5280459
CH$LINK: COMPTOX DTXSID50200230
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 -30
AC$CHROMATOGRAPHY: SOLVENT H2O/NH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447

PK$SPLASH: splash10-0udi-0009200000-37860fca29517e699b82
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  301.0 100.0 999
  447.0 25.0 250
//

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