MassBank Record: PR040180



 Hyperoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [2M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040180
RECORD_TITLE: Hyperoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [2M+Na]+
DATE: 2016.01.19 (2008.02.14, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: quercetin-3-beta-O-galactoside CH$NAME: Hyperoside CH$NAME: Quer_3_Gal CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CH$COMPOUND_CLASS: Natural Product CH$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$LINK: KEGG C10073 CH$LINK: KNAPSACK C00005372 CH$LINK: PUBCHEM CID:5281643 SID:12259 CH$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 951.2 MS$FOCUSED_ION: ION_TYPE [2M+Na]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-000i-0000900001-1712b04809b40339d4ef PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 185.0409 185.1 55 324.0198 44.08 13 325.0301 130.7 39 487.0818 3346 999 487.1955 90.42 26 488.0979 54.03 16 627.0565 47.66 14 951.1807 676.5 201 //