MassBank Record: PS043507

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Quer-3-Rha, thujin, Quercitrin, Quercetrin, Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside), Quercimelin, quercetin-3-O-rhamnoside, Quercitroside, 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside; LC-ESI-QQ; MS2
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PS043507
RECORD_TITLE: Quer-3-Rha, thujin, Quercitrin, Quercetrin, Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside), Quercimelin, quercetin-3-O-rhamnoside, Quercitroside, 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound EXTRASYNTHESE S.A, 1236 S.
COMMENT: PRIMe compound in-house ID H0043
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Quer-3-Rha CH$NAME: thujin CH$NAME: Quercitrin CH$NAME: Quercetrin CH$NAME: Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside) CH$NAME: Quercimelin CH$NAME: quercetin-3-O-rhamnoside CH$NAME: Quercitroside CH$NAME: 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside CH$FORMULA: C21H20O11 CH$EXACT_MASS: 448.38 CH$SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CH$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 CH$LINK: CAS 522-12-3 CH$LINK: KEGG C01750 CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters AC$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 10
MS$FOCUSED_ION: ION_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 447.4
PK$SPLASH: splash10-0002-0000900000-066ff05065143a2344ad PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 446.0 106765.0 115 447.0 924039.0 999 448.0 140486.0 152 //