MassBank Record: PR100999



 Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; 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: PR100999
RECORD_TITLE: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 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$NAME: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside CH$NAME: Quer-3-Glc-7-Rha CH$NAME: SPECIES CH$NAME: quercetin-3-glucoside-7-rhamnoside CH$NAME: Quercetin-3-O-b-glucopyranosyl-7-O-a-rhamnopyranoside CH$COMPOUND_CLASS: Flavonoid CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.15338 CH$SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3O)2)=O)C(C1O)O CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 CH$LINK: CAS 18016-58-5 CH$LINK: KNAPSACK C00005428 CH$LINK: INCHIKEY OTUCXMIQUNROBJ-JFNZIVIESA-N
AC$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 609.14556 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0034900000-d422bba2ec01f8c36837 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 299.0186 2763 676 300.0256 571.1 140 301.0349 2608 638 302.0387 254.8 62 446.0848 4085 999 447.0912 1701 416 448.0959 176.1 43 463.0879 761 186 609.1456 359.8 88 //