MassBank Record: PR100915



 Quercetin-3,4'-O-di-beta-glucopyranoside; 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: PR100915
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2012.05.21)
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$NAME: Quercetin-3,4'-O-di-beta-glucopyranoside CH$NAME: Que 3,4'-di-Glc CH$NAME: Quercetin 3,4'-diglucoside CH$COMPOUND_CLASS: Flavonoid CH$FORMULA: C27H30O17 CH$EXACT_MASS: 626.14830 CH$SMILES: c(c5)(O)cc(c(c53)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(O3)c(c1)cc(c(OC(O2)C(C(C(C2CO)O)O)O)c1)O)=O)O CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 CH$LINK: CAS 29125-80-2 CH$LINK: CHEMSPIDER 4478806 CH$LINK: KNAPSACK C00005436 CH$LINK: PUBCHEM CID:5320835 CH$LINK: INCHIKEY RPVIQWDFJPYNJM-DEFKTLOSSA-N
AC$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: 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 625 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0019200000-cbe53384cefc219375b9 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 150.9969 9.536 59 178.9904 12.11 75 299.0066 47.76 294 300.0117 105.9 653 301.0204 162.1 999 302.0234 4.931 30 462.0558 7.961 49 463.0652 55.85 344 625.0999 7.496 46 //