Dataset

Cyanidin-3-O-galactoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302222 contains the MS2 mass spectrum of Cyanidin-3-O-galactoside with the InChIkey RKWHWFONKJEUEF-WVXKDWSHSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI Key RKWHWFONKJEUEF-WVXKDWSHSA-O
Molecular Formula [C21H21O11]+
Exact Mass 449.388 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-PR302222
Version
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-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
    10403 Brenda
    41207 Brenda
    HMDB0037977 Human Metabolome Database
    ZINC000004097731 ZINC
    MTBLC27475 Metabolights
    77054 Brenda
    SCHEMBL1097555 SureChEMBL
    15216003 PubChem: Thomson Pharma
    27661-36-5 ACToR
    PD007632 ProbesDrugs
    LMPK12010095 LipidMaps
    60021625 NMRShiftDB
    441699 PubChem
    CHEMBL1197952 ChEMBL
    C08647 KEGG Ligand
    27475 ChEBI
    J237.991K Nikkaji
    YM35G4AYEY FDA SRS
    CB82149666 ChemicalBook
    The data in this table is sourced from UniChem at EBI.