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MassBank Record: MSBNK-RIKEN_ReSpect-PS093306

Quercetin-3-Glucuronide, Quer-3-GlcA, Querciturone, Miquelianin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS093306
RECORD_TITLE: Quercetin-3-Glucuronide, Quer-3-GlcA, Querciturone, Miquelianin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound AnalytiCon, NP-000835.
COMMENT: PRIMe compound in-house ID T0165
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Quercetin-3-Glucuronide
CH$NAME: Quer-3-GlcA
CH$NAME: Querciturone
CH$NAME: Miquelianin
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$LINK: PUBCHEM CID:5274585
CH$LINK: INCHIKEY DUBCCGAQYVUYEU-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 479.4

PK$SPLASH: splash10-0udi-2109000000-b95f9e6d2e5cedd5dde0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0 5064.0 125
  72.0 1678.0 42
  73.0 7178.0 178
  84.0 2553.0 63
  85.0 10488.0 260
  112.0 2967.0 74
  113.0 13074.0 324
  140.0 2223.0 55
  301.0 6573.0 163
  302.0 30590.0 758
  303.0 40323.0 999
  304.0 5451.0 135
  305.0 1348.0 33
//

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