Dataset

Acetylsalicylic acid; LC-ESI-Q; MS; NEG; 15 V

This MassBank record with Accession MSBNK-Waters-WA000530 contains the MS mass spectrum of Acetylsalicylic acid with the InChIkey BSYNRYMUTXBXSQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
SMILES CC(=O)Oc(c1)c(ccc1)C(O)=O
InChI Key BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Molecular Formula C9H8O4
Exact Mass 180.042 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-WA000530
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MetadataPublished 2016-01-19
Related Molecule
  • 2-acetyloxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00945 drugbank
    CHEBI:15365 chebi
    AIN rcsb_pdb
    CHEMBL25 chembl
    1353 surechembl
    29350479 surechembl
    2244 pubchem
    R16CO5Y76E fdasrs
    4139 gtopdb
    PD002467 probes_and_drugs
    ACSALA CCDC
    159662 brenda
    2261 brenda
    3100 brenda
    32748 brenda
    4779 brenda
    6476 brenda
    AIN - Ideal conformer pdbe
    HMDB0001879 hmdb
    Molport-000-871-622 molport
    74 drugcentral
    22360 bindingdb
    The data in this table is sourced from UniChem at EBI.