Dataset

Peonidin-3,5-O-di-beta-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303293 contains the MS2 mass spectrum of Peonidin-3,5-O-di-beta-glucoside with the InChIkey IPVSUYLZIAYTOK-DPOJTEBASA-O.

Chemical Information

molecular Image
InChI InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1
SMILES COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1
InChI Key IPVSUYLZIAYTOK-DPOJTEBASA-O
Molecular Formula [C28H33O16]+
Exact Mass 625.556 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303293
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MetadataPublished 2019-03-28
Related Molecule
  • (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:177075 chebi
    LMPK12010238 lipidmaps
    29530365 surechembl
    L78DM2EW8J fdasrs
    211927 brenda
    248235 brenda
    249555 brenda
    HMDB0302155 hmdb
    The data in this table is sourced from UniChem at EBI.