MassBank Record: PR040198



 Quercitrin; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040198
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (2008.03.03, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Quercetin-3-O-rhamnoside CH$NAME: Quercitrin CH$NAME: Quer_3_Rha CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$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 522-12-3 117-39-5 6151-25-3 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: PUBCHEM CID:5280459 SID:4883 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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 449.1 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0udi-2009000000-7cff855f3811be4d3fbc PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 71.0408 1370 116 71.0850 395.7 33 85.0229 1703 145 85.0711 488.7 41 129.0549 182.5 15 137.0240 204 17 153.0208 256.1 21 165.0206 347.4 29 229.0533 453.3 38 257.0491 395.2 33 285.0442 218.5 18 303.0555 11710 999 303.1464 2023 172 304.0588 740.8 63 //