Dataset

Mono-(2-ethyl-5-carboxypentyl) phthalate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN115325 contains the MS2 mass spectrum of Mono-(2-ethyl-5-carboxypentyl) phthalate with the InChIkey XFGRNAPKLGXDGF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
SMILES CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI Key XFGRNAPKLGXDGF-UHFFFAOYSA-N
Molecular Formula C16H20O6
Exact Mass 308.126 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-AN115325
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MetadataPublished 2021-08-06
Related Molecule
  • 2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:132611 chebi
    15647174 surechembl
    148386 pubchem
    HMDB0094647 hmdb
    Molport-046-690-550 molport
    The data in this table is sourced from UniChem at EBI.