ACCESSION: MSBNK-RIKEN_ReSpect-PS046506
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 60

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

PK$SPLASH: splash10-0udi-4009000000-efe7bd22de702fa873c3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  45.0 1668.0 37
  57.0 1572.0 35
  60.0 2238.0 50
  61.0 8669.0 194
  73.0 4411.0 99
  84.0 2910.0 65
  85.0 10903.0 244
  90.0 3300.0 74
  91.0 6255.0 140
  97.0 2394.0 53
  300.0 2712.0 61
  301.0 2468.0 55
  302.0 25166.0 562
  303.0 44703.0 999
  304.0 6474.0 145
//