MassBank Record: PR020077



 Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR020077
RECORD_TITLE: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS
DATE: 2016.01.19 (2006.12.27, 2011.05.06)
AUTHORS: Tohge TPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Quercetin-3-O-beta-glucopyranosyl-6''-acetate CH$NAME: quercetin-3-O-beta-glucopyranosyl-6''-acetate CH$NAME: Quercetin 3-(6-O-acetyl-beta-glucoside) CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H22O13 CH$EXACT_MASS: 506.10604 CH$SMILES: CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 CH$LINK: CAS 54542-51-7 CH$LINK: INCHIKEY IGLUNMMNDNWZOA-LNNZMUSMSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.6 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 507/303 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0a4i-0002090000-21f2ccadba61c388ab76 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 273.0383 1.756e1 10 301.0571 1.543e2 92 302.1079 4.698e1 28 303.0674 4.363e2 261 304.0856 6.955e1 42 507.1285 1.671e3 999 508.1484 3.296e2 197 509.1707 8.991e1 54 510.1828 4.805e1 29 511.0531 2.439e1 15 1066.2537 1.938e1 12 //