MassBank Record: PR040190



 Quercetin 3-(6-O-acetyl-beta-glucoside); 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: PR040190
RECORD_TITLE: Quercetin 3-(6-O-acetyl-beta-glucoside); 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$NAME: Quercetin-3-O-glucose-6''-acetate CH$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 NEGATIVE 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 505.1 MS$FOCUSED_ION: ION_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0udi-0039000000-576c84df226acfd67989 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 151.0361 505.8 59 179.0325 327.8 38 243.0332 264.2 30 254.0505 200.2 23 255.0475 1065 124 255.9445 230.9 26 271.0415 2162 252 271.9783 496 57 272.9527 227.9 26 297.8257 214.7 25 298.9233 289.2 33 300.0408 8553 999 301.0128 3032 354 301.9240 634.2 74 302.8560 285.5 33 //