MassBank Record: PR101033



 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: PR101033
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$SPLASH: splash10-0udi-3119000000-2f7a6bca5e66b50657b0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 71.0504 605.2 168 85.0284 788.7 219 121.0277 38.41 11 129.0536 291.9 81 137.0225 109.1 30 147.0634 51.76 14 153.0172 155.8 43 165.0169 97.76 27 201.0532 71.06 20 229.0480 166.8 46 257.0429 91.6 25 285.0377 41.6 12 287.0525 222 62 303.0470 3591 999 304.0508 98.12 27 449.1084 46.32 13 //