MassBank Record: PR100447



 Quercetin-3-D-xyloside; 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: PR100447
RECORD_TITLE: Quercetin-3-D-xyloside; 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$NAME: Quercetin-3-D-xyloside CH$NAME: Quer-3-Xyl CH$NAME: Reinutrin CH$NAME: Reynoutrin CH$COMPOUND_CLASS: Flavonoid CH$FORMULA: C20H18O11 CH$EXACT_MASS: 434.08491 CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1 CH$LINK: CAS 549-32-6 CH$LINK: CHEMSPIDER 4478823 CH$LINK: KNAPSACK C00005370 CH$LINK: PUBCHEM CID:5320863 CH$LINK: INCHIKEY PZZRDJXEMZMZFD-BWYUNELBSA-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$MASS_SPECTROMETRY: DATE 2008.07.28 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$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$FOCUSED_ION: PRECURSOR_M/Z 435.09271 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0119000000-88b0072d360ef80fd71e PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 73.0302 259 94 111.0092 29.33 11 115.0418 30.76 11 121.0309 37.22 14 137.0252 109.7 40 153.0204 147.3 54 155.0515 29.92 11 165.0214 76.21 28 173.0628 28.21 10 201.0572 63.99 23 229.0525 158.5 58 257.0483 80.2 29 285.0425 39.18 14 303.0519 2750 999 304.0591 46.57 17 435.0927 30.21 11 //