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
    5488811 PubChem
    177075 ChEBI
    J238.583J Nikkaji
    248235 Brenda
    HMDB0302155 Human Metabolome Database
    249555 Brenda
    211927 Brenda
    ZINC000095914261 ZINC
    LMPK12010238 LipidMaps
    The data in this table is sourced from UniChem at EBI.