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MassBank Record: MSBNK-RIKEN_ReSpect-PS043204

Quercetin 3-beta-D-galactopyranoside, Hyperosid, Hyperoside, Hyperozide, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, Jyperin, Quer-3-Gal, quercetin-3-beta-O-galactoside, Hyperin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS043204
RECORD_TITLE: Quercetin 3-beta-D-galactopyranoside, Hyperosid, Hyperoside, Hyperozide, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, Jyperin, Quer-3-Gal, quercetin-3-beta-O-galactoside, Hyperin; 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, 1027 S.
COMMENT: PRIMe compound in-house ID H0040
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$NAME: Quercetin 3-beta-D-galactopyranoside
CH$NAME: Hyperosid
CH$NAME: Hyperoside
CH$NAME: Hyperozide
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$NAME: Jyperin
CH$NAME: Quer-3-Gal
CH$NAME: quercetin-3-beta-O-galactoside
CH$NAME: Hyperin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.379
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: CAS 482-36-0
CH$LINK: KEGG C10073
CH$LINK: PUBCHEM CID:5281643
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-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 465.41

PK$SPLASH: splash10-0udi-2009000000-9455a0fdf093d59b3556
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.0 7334.0 47
  85.0 14890.0 96
  90.0 5037.0 32
  91.0 25669.0 166
  301.0 8972.0 58
  302.0 43537.0 281
  303.0 154841.0 999
  304.0 7726.0 50
//

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