Dataset

Aloe-emodin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302917 contains the MS2 mass spectrum of Aloe-emodin with the InChIkey YDQWDHRMZQUTBA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
SMILES OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O
InChI Key YDQWDHRMZQUTBA-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 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-PR302917
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HY-N0189 MedChemExpress
    DTXSID2030695 EPA CompTox Dashboard
    50085551 BindingDB
    J5.780K Nikkaji
    LMPK13040002 LipidMaps
    504178 eMolecules
    C10294 KEGG Ligand
    CHEMBL40275 ChEMBL
    22395915 PubChem: Drugs of the Future
    10207 PubChem
    PD010804 ProbesDrugs
    C8IYT9CR7C FDA SRS
    14872626 PubChem: Thomson Pharma
    SCHEMBL309756 SureChEMBL
    481-72-1 ACToR
    MCULE-6965338444 Mcule
    2607 ChEBI
    2493 NMRShiftDB
    ZINC000004098644 ZINC
    CB6727767 ChemicalBook
    HMDB0030829 Human Metabolome Database
    11587 Brenda
    28097 Brenda
    MTBLC2607 Metabolights
    The data in this table is sourced from UniChem at EBI.