Dataset

Ibuprofen; LC-ESI-Q; MS; NEG; 15 V

This MassBank record with Accession MSBNK-Waters-WA002727 contains the MS mass spectrum of Ibuprofen with the InChIkey HEFNNWSXXWATRW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
SMILES CC(C)Cc(c1)ccc(c1)C(C)C(O)=O
InChI Key HEFNNWSXXWATRW-UHFFFAOYSA-N
Molecular Formula C13H18O2
Exact Mass 206.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002727
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-[4-(2-methylpropyl)phenyl]propanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01050 drugbank
    CHEBI:5855 chebi
    CHEMBL521 chembl
    3001 surechembl
    3672 pubchem
    WK2XYI10QM fdasrs
    2713 gtopdb
    PD002295 probes_and_drugs
    IBPRAC CCDC
    111728 brenda
    1645 brenda
    29348 brenda
    37328 brenda
    HMDB0001925 hmdb
    80003571 nmrshiftdb2
    Molport-001-791-802 molport
    1407 drugcentral
    50009859 bindingdb
    The data in this table is sourced from UniChem at EBI.