MassBank Record: PR040192



 Quercetin 3-(6-O-acetyl-beta-glucoside); 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: PR040192
RECORD_TITLE: Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Quercetin-3-O-glucose-6''-acetate CH$NAME: Quercetin 3-(6''-acetylglucoside) CH$NAME: Quercetin 3-(6-O-acetyl-beta-glucoside) CH$COMPOUND_CLASS: Natural Product 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: KNAPSACK C00005955 CH$LINK: PUBCHEM CID: SID: CH$LINK: INCHIKEY IGLUNMMNDNWZOA-LNNZMUSMSA-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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$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 507.1 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0udi-0109000000-2c965766e1a366771136 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 69.0236 256.5 19 81.0256 541.7 41 85.0212 254.6 19 97.0230 269.5 20 109.0243 681.2 52 127.0368 516.7 39 137.0222 254.8 19 153.0174 355.1 27 165.0184 233.7 17 187.0596 759.1 58 201.0548 199.2 15 229.0497 426 32 257.0442 302.7 23 303.0492 13020 999 303.1373 811.4 62 304.0526 504.2 38 507.1139 1536 117 //