ACCESSION: MSBNK-RIKEN-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 (Created 2009.09.10, 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 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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//