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MassBank Record: MSBNK-RIKEN_ReSpect-PT112190

Quercetin-3,4'-O-di-beta-glucopyranoside, 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Quercetin 3,4'-diglucoside, Que 3,4'-di-Glc; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT112190
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside, 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Quercetin 3,4'-diglucoside, Que 3,4'-di-Glc; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
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: 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: Quercetin 3,4'-diglucoside
CH$NAME: Que 3,4'-di-Glc
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.52
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
CH$LINK: CAS 29125-80-2
CH$LINK: INCHIKEY RPVIQWDFJPYNJM-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 626.14827

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
  127.042 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
  304.061 2.126 17
  465.1148 47.17 380
  466.1357 1.542 12
  627.1702 4.059 33
//

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