Dataset

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01074903 contains the MS2 mass spectrum of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate with the InChIkey OMVSWZDEEGIJJI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
SMILES CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
InChI Key OMVSWZDEEGIJJI-UHFFFAOYSA-N
Molecular Formula C16H30O4
Exact Mass 286.214 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01074903
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MetadataPublished 2024-06-14
Related Molecule
  • [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:89871 chebi
    CHEMBL3183335 chembl
    43993 surechembl
    23284 pubchem
    4KZA479DWQ fdasrs
    HMDB0059777 hmdb
    Molport-003-935-830 molport
    The data in this table is sourced from UniChem at EBI.