Dataset

Maritimetin-6-O-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302941 contains the MS2 mass spectrum of Maritimetin-6-O-glucoside with the InChIkey SYRURBPRFQUYQS-RHEJLWEFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key SYRURBPRFQUYQS-RHEJLWEFSA-N
Molecular Formula C21H20O11
Exact Mass 448.380 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-PR302941
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J3.585.376F Nikkaji
    CHEMBL2165570 ChEMBL
    70018647 NMRShiftDB
    490-54-0 ACToR
    J12.579B Nikkaji
    ZINC000033985284 ZINC
    6450184 PubChem
    SCHEMBL1706306 SureChEMBL
    4PTU0WDQ7M FDA SRS
    The data in this table is sourced from UniChem at EBI.