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MassBank Record: PS043506

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)

ACCESSION: PS043506
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 449.39

PK$SPLASH: splash10-0fki-9003000000-c31867d4174dc027d4a1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  29.0 1837.0 40
  43.0 1792.0 39
  45.0 2854.0 62
  56.0 1525.0 33
  57.0 5713.0 124
  70.0 4287.0 93
  71.0 46054.0 999
  84.0 10392.0 225
  85.0 33675.0 730
  301.0 3647.0 79
  302.0 13988.0 303
  303.0 21635.0 469
//

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