Dataset

Mono(2-ethylhexyl) adipate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113332 contains the MS2 mass spectrum of Mono(2-ethylhexyl) adipate with the InChIkey MBGYSHXGENGTBP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
SMILES CCCCC(CC)COC(=O)CCCCC(=O)O
InChI Key MBGYSHXGENGTBP-UHFFFAOYSA-N
Molecular Formula C14H26O4
Exact Mass 258.183 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN113332
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MetadataPublished 2021-08-05
Related Molecule
  • 6-(2-ethylhexoxy)-6-oxohexanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16437314 PubChem: Thomson Pharma
    4337-65-9 ACToR
    SCHEMBL433435 SureChEMBL
    DTXSID3025679 EPA CompTox Dashboard
    D01X12CH07 FDA SRS
    J21.766B Nikkaji
    20342 PubChem
    The data in this table is sourced from UniChem at EBI.