Dataset

Methyl n-octanoate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU504101 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-AU504101
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MetadataPublished 2021-04-19
Related Molecule
  • methyl octanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8091 PubChem
    MCULE-9368782203 Mcule
    SCHEMBL27416 SureChEMBL
    489025 eMolecules
    14793923 PubChem: Thomson Pharma
    111-11-5 ACToR
    68937-83-7 ACToR
    67762-39-4 ACToR
    7MO740X6QL FDA SRS
    PD117498 ProbesDrugs
    60019151 NMRShiftDB
    CB9268272 ChemicalBook
    J1.983F Nikkaji
    CHEMBL3183908 ChEMBL
    BIPJOC CCDC
    87432 ChEBI
    DTXSID2026864 EPA CompTox Dashboard
    LMFA07010446 LipidMaps
    ZINC000001666990 ZINC
    MTBLC87432 Metabolights
    HMDB0031291 Human Metabolome Database
    69585 Brenda
    167123 Brenda
    20778 Brenda
    34410 Brenda
    The data in this table is sourced from UniChem at EBI.