Dataset

Mono(2-ethyl-5-oxohexyl) adipate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113227 contains the MS2 mass spectrum of Mono(2-ethyl-5-oxohexyl) adipate with the InChIkey XLMWFRRVVDGMRV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H24O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h12H,3-10H2,1-2H3,(H,16,17)
SMILES CCC(CCC(=O)C)COC(=O)CCCCC(=O)O
InChI Key XLMWFRRVVDGMRV-UHFFFAOYSA-N
Molecular Formula C14H24O5
Exact Mass 272.162 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-AN113227
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MetadataPublished 2021-08-05
Related Molecule
  • 6-(2-ethyl-5-oxohexoxy)-6-oxohexanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    29286031 surechembl
    148780 pubchem
    The data in this table is sourced from UniChem at EBI.