Dataset

Peonidin-3-O-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302664 contains the MS2 mass spectrum of Peonidin-3-O-glucoside with the InChIkey ZZWPMFROUHHAKY-OUUKCGNVSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/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)=CC(O)=CC2=[O+]1
InChI Key ZZWPMFROUHHAKY-OUUKCGNVSA-O
Molecular Formula [C22H23O11]+
Exact Mass 463.415 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-PR302664
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MetadataPublished 2019-03-28
Related Molecule
  • (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-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
    MTBLC74793 Metabolights
    248236 Brenda
    J291.386K Nikkaji
    C12141 KEGG Ligand
    CHEMBL1784263 ChEMBL
    74793 ChEBI
    443654 PubChem
    68795-37-9 ACToR
    46525391 PubChem: Thomson Pharma
    60027949 NMRShiftDB
    LMPK12010233 LipidMaps
    PD070878 ProbesDrugs
    HMDB0013689 Human Metabolome Database
    23248 Brenda
    77056 Brenda
    13711 Brenda
    132274 Brenda
    ZINC000004102357 ZINC
    The data in this table is sourced from UniChem at EBI.