MassBank Record: PR100456



 Quercetin-3,4'-O-di-beta-glucopyranoside; 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: PR100456
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 627 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0009300000-42ff79403ee6b568178d PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 85.0323 5.277 42 97.0321 3.705 30 99.5154 2.82 23 111.0187 1.276 10 127.0420 1.302 10 137.0301 2.23 18 145.0554 1.809 15 165.0235 1.669 13 229.0533 3.078 25 257.0523 1.643 13 302.9315 1.376 11 303.0576 124.1 999 304.0610 2.126 17 465.1148 47.17 380 466.1357 1.542 12 627.1702 4.059 33 //