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MassBank Record: MSBNK-RIKEN_ReSpect-PS046505

Quercetin 3-beta-D-galactopyranoside, Hyperosid, Hyperoside, Quercetin-3-O-beta-D-galactoside, 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-PS046505
RECORD_TITLE: Quercetin 3-beta-D-galactopyranoside, Hyperosid, Hyperoside, Quercetin-3-O-beta-D-galactoside, 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 Dr. Takayama, -.
COMMENT: PRIMe compound in-house ID T0012
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: Quercetin-3-O-beta-D-galactoside
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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 465.38

PK$SPLASH: splash10-0udi-3009000000-c4bf64a9583df8c44c0f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0 12399.0 116
  73.0 10111.0 95
  84.0 6618.0 62
  85.0 18609.0 174
  91.0 12613.0 118
  97.0 4760.0 45
  300.0 5682.0 53
  301.0 8229.0 77
  302.0 33022.0 309
  303.0 106672.0 999
  304.0 6404.0 60
//

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