MassBank Record: PR100678



 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: PR100678
RECORD_TITLE: Quercetin 3-(6-O-acetyl-beta-glucoside); 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$NAME: Quercetin-3-O-glucose-6''-acetate CH$NAME: Quer-3-Glc-6pp-acetate CH$NAME: quercetin-3-O-beta-D-glucopyranosyl-6''-acetate CH$NAME: quercetin 3-(6''-acetylglucoside) CH$NAME: Quercetin 3-(6-O-acetyl-beta-glucoside) CH$COMPOUND_CLASS: Flavonoid 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$LINK: INCHIKEY IGLUNMMNDNWZOA-LNNZMUSMSA-N
AC$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 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 505.09824 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zfr-0189050000-99ff36e8b7f3dfedfb22 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 151.0056 498.3 107 179.0012 255.9 55 227.0382 258.8 56 243.0334 814.8 175 255.0335 1522 327 271.0279 3302 710 300.0304 4648 999 301.0402 1966 423 505.0982 4037 868 //