Dataset

Emodin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000130 contains the MS2 mass spectrum of Emodin with the InChIkey RHMXXJGYXNZAPX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
SMILES CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O
InChI Key RHMXXJGYXNZAPX-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.053 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000130
Version
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Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • 1,3,8-trihydroxy-6-methylanthracene-9,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    EMO PDBe
    C10343 KEGG Ligand
    12015057 PubChem: Drugs of the Future
    DB07715 DrugBank
    CHEMBL289277 ChEMBL
    HY-14393 MedChemExpress
    DTXSID5025231 EPA CompTox Dashboard
    11318 BindingDB
    J6.587K Nikkaji
    ETANIY CCDC
    LMPK13040008 LipidMaps
    3072 Brenda
    3220 PubChem
    60015844 NMRShiftDB
    PD001535 ProbesDrugs
    KA46RNI6HN FDA SRS
    14848365 PubChem: Thomson Pharma
    518-82-1 ACToR
    Emodin Selleck
    LSM-18994 LINCS
    509347 eMolecules
    37045 Brenda
    14293 Brenda
    78965 Brenda
    HMDB0035214 Human Metabolome Database
    CB2258856 ChemicalBook
    ZINC000003824868 ZINC
    MTBLC42223 Metabolights
    SCHEMBL177689 SureChEMBL
    42223 ChEBI
    MCULE-1083063386 Mcule
    The data in this table is sourced from UniChem at EBI.