ACCESSION: MSBNK-RIKEN-PR101012
RECORD_TITLE: Hyperoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Quercetin-3-O-beta-D-galactoside
CH$NAME: Quer-3-Gal
CH$NAME: Hyperoside
CH$NAME: Hyperin
CH$NAME: quercetin-3-beta-O-galactoside
CH$NAME: Hyperozide
CH$NAME: Hyperosid
CH$NAME: Jyperin
CH$NAME: Quercetin 3-beta-D-galactopyranoside
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
CH$LINK: CAS 482-36-0
CH$LINK: CHEMSPIDER 4444962
CH$LINK: KEGG C10073
CH$LINK: KNAPSACK C00005372
CH$LINK: PUBCHEM CID:5281643
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 465.10329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-a70452d8dc619029eced
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  85.0294 336 52
  91.0399 193.9 30
  97.0290 169.1 26
  137.0233 235 37
  153.0185 302.6 47
  165.0181 190.5 30
  201.0545 134.2 21
  229.0497 336 52
  257.0439 204.5 32
  303.0483 6415 999
  304.0546 205.6 32
  465.1033 178.4 28
//