Dataset

Methyl n-octanoate; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU504108 contains the MS2 mass spectrum of Methyl n-octanoate with the InChIkey JGHZJRVDZXSNKQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
SMILES CCCCCCCC(=O)OC
InChI Key JGHZJRVDZXSNKQ-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-Athens_Univ-AU504108
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MetadataPublished 2021-04-20
Related Molecule
  • methyl octanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:87432 chebi
    LMFA07010446 lipidmaps
    CHEMBL3183908 chembl
    27416 surechembl
    8091 pubchem
    7MO740X6QL fdasrs
    PD117498 probes_and_drugs
    BIPJOC CCDC
    167123 brenda
    20778 brenda
    34410 brenda
    69585 brenda
    HMDB0031291 hmdb
    Molport-003-927-941 molport
    The data in this table is sourced from UniChem at EBI.