ACCESSION: MSBNK-RIKEN_ReSpect-PT109330
RECORD_TITLE: Quer-3-GlcA, Miquelianin, Querciturone, Quercetin-3-Glucuronide, (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid; LC-ESI-QTOF; MS2
DATE: 2008.09.29
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$NAME: Quer-3-GlcA
CH$NAME: Miquelianin
CH$NAME: Querciturone
CH$NAME: Quercetin-3-Glucuronide
CH$NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₁H₁₈O₁₃
CH$EXACT_MASS: 478.362
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
CH$LINK: CAS 22688-79-5
CH$LINK: INCHIKEY DUBCCGAQYVUYEU-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$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 479.08256

PK$SPLASH: splash10-0udi-0109000000-44c517ea12c30dc4233a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0303 45.08 18
  85.0295 137.0 55
  113.0231 123.8 49
  137.0238 90.88 36
  141.0183 39.72 16
  153.0179 102.7 41
  159.0285 51.18 20
  165.0189 74.58 30
  201.0544 45.33 18
  229.0496 118.6 47
  257.044 67.81 27
  303.0497 2506.0 999
  304.0533 77.79 31
  479.0826 205.7 82
//