MassBank Record: PS116804

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Quer-3-Rha, thujin, Quercitrin, Quercetin-3-O-alpha-L-rhamnopyranoside, 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: PS116804
RECORD_TITLE: Quer-3-Rha, thujin, Quercitrin, Quercetin-3-O-alpha-L-rhamnopyranoside, 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 Nakabayashi_Chiba_Univ, -.
COMMENT: PRIMe compound in-house ID R0014
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: Quercetin-3-O-alpha-L-rhamnopyranoside 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 449.41
PK$SPLASH: splash10-0f79-9025000000-c893426b79f42f4d3fe9 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 45.0 2733.0 55 70.0 2626.0 53 71.0 28251.0 570 84.0 22704.0 458 85.0 49486.0 999 129.0 4876.0 98 286.0 5605.0 113 287.0 29638.0 598 301.0 1904.0 38 302.0 17771.0 359 303.0 45469.0 918 304.0 5235.0 106 //