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
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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
    DB07715 drugbank
    LMPK13040008 lipidmaps
    EMO rcsb_pdb
    CHEMBL289277 chembl
    177689 surechembl
    29359841 surechembl
    29480997 surechembl
    29630363 surechembl
    3220 pubchem
    KA46RNI6HN fdasrs
    PD001535 probes_and_drugs
    ETANIY CCDC
    14293 brenda
    3072 brenda
    37045 brenda
    78965 brenda
    HMDB0035214 hmdb
    Molport-000-165-354 molport
    11318 bindingdb
    The data in this table is sourced from UniChem at EBI.