Dataset

Emodin; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-

This MassBank record with Accession MSBNK-HBM4EU-HB003293 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=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-HBM4EU-HB003293
Version
Author
Maintainer
Language
MetadataPublished 2021-10-11
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
    1350295 bindingdb
    1350296 bindingdb
    19563 bindingdb
    19569 bindingdb
    327925 bindingdb
    327929 bindingdb
    50014246 bindingdb
    50015746 bindingdb
    50106993 bindingdb
    50153221 bindingdb
    50437806 bindingdb
    50459412 bindingdb
    50499004 bindingdb
    50517966 bindingdb
    50517967 bindingdb
    50563343 bindingdb
    50583428 bindingdb
    50709979 bindingdb
    50709980 bindingdb
    50709981 bindingdb
    50732958 bindingdb
    50732972 bindingdb
    50763976 bindingdb
    50789543 bindingdb
    50789815 bindingdb
    50881968 bindingdb
    51133550 bindingdb
    51172542 bindingdb
    51172601 bindingdb
    51243586 bindingdb
    51322701 bindingdb
    51322706 bindingdb
    51322725 bindingdb
    51363231 bindingdb
    51402300 bindingdb
    51406802 bindingdb
    51455620 bindingdb
    51487893 bindingdb
    51487913 bindingdb
    51508483 bindingdb
    51508947 bindingdb
    51515595 bindingdb
    51515596 bindingdb
    51571965 bindingdb
    51571989 bindingdb
    868754 bindingdb
    868755 bindingdb
    Molport-000-165-354 molport
    The data in this table is sourced from UniChem at EBI.