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MassBank Record: MSBNK-RIKEN-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)

ACCESSION: MSBNK-RIKEN-PR100915
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.05.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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