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MassBank Record: MSBNK-RIKEN_ReSpect-PS116706

Reynoutrin, Quer-3-Xyl, Reinutrin, Quercetin-3-D-xyloside; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS116706
RECORD_TITLE: Reynoutrin, Quer-3-Xyl, Reinutrin, Quercetin-3-D-xyloside; 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 Fluka, 83390.
COMMENT: PRIMe compound in-house ID V0057
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$NAME: Reynoutrin
CH$NAME: Quer-3-Xyl
CH$NAME: Reinutrin
CH$NAME: Quercetin-3-D-xyloside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C20H18O11
CH$EXACT_MASS: 434.353
CH$SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
CH$LINK: CAS 549-32-6
CH$LINK: PUBCHEM CID:5320863
CH$LINK: INCHIKEY PZZRDJXEMZMZFD-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 435.41

PK$SPLASH: splash10-0uk9-9007000000-0f15fb46ea82aec15957
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.0 2574.0 61
  45.0 3735.0 89
  56.0 7629.0 182
  57.0 21699.0 517
  61.0 2384.0 57
  72.0 5461.0 130
  73.0 37630.0 896
  121.0 1664.0 40
  137.0 1635.0 39
  153.0 2846.0 68
  257.0 1491.0 36
  301.0 3820.0 91
  302.0 19147.0 456
  303.0 41947.0 999
  304.0 2116.0 50
//

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