Dataset

Pelargonic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N106826_9CB7 contains the MS2 mass spectrum of Pelargonic acid with the InChIkey FBUKVWPVBMHYJY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
SMILES CCCCCCCCC(O)=O
InChI Key FBUKVWPVBMHYJY-UHFFFAOYSA-N
Molecular Formula C9H18O2
Exact Mass 158.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N106826_9CB7
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MetadataPublished 2022-04-09
Related Molecule
  • nonanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:29019 chebi
    LMFA01010009 lipidmaps
    KNA rcsb_pdb
    CHEMBL108436 chembl
    21966 surechembl
    8158 pubchem
    97SEH7577T fdasrs
    PD002546 probes_and_drugs
    ISEPAX CCDC
    121932 brenda
    156168 brenda
    15888 brenda
    63267 brenda
    HMDB0000847 hmdb
    51376971 bindingdb
    51376974 bindingdb
    Molport-000-881-522 molport
    The data in this table is sourced from UniChem at EBI.