MassBank Record: PR101047



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

ACCESSION: PR101047
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Quercetin-3-O-alpha-L-rhamnopyranoside CH$NAME: Quercetin-3-Rhamnoside CH$NAME: Quer-3-Rha CH$NAME: Quercitrin CH$NAME: thujin CH$NAME: Quercetrin CH$NAME: Quercimelin CH$NAME: Quercitroside CH$NAME: quercetin-3-O-rhamnoside CH$NAME: Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside) CH$NAME: 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside CH$COMPOUND_CLASS: Flavonoid CH$FORMULA: C21H20O11 CH$EXACT_MASS: 448.10056 CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 CH$LINK: CAS 522-12-3 CH$LINK: CHEMSPIDER 4444112 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.10838 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udr-3259000000-3aa546512f4f514da2ca PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 71.0508 599.3 166 85.0292 887.3 246 121.0285 83.93 23 129.0543 276.7 77 137.0227 131.4 36 153.0179 252.1 70 165.0176 138.2 38 229.0487 161.8 45 257.0445 95.06 26 287.0545 2000 554 303.0486 3607 999 304.0537 106.8 30 449.1084 72.27 20 //