Dataset

Mono(2-propyl-6-carboxyhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114328 contains the MS2 mass spectrum of Mono(2-propyl-6-carboxyhexyl) phthalate with the InChIkey DPQMLPCFIOCYFY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24O6/c1-2-7-13(8-3-6-11-16(19)20)12-24-18(23)15-10-5-4-9-14(15)17(21)22/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H,19,20)(H,21,22)
SMILES CCCC(CCCCC(=O)O)COC(=O)c1ccccc1C(=O)O
InChI Key DPQMLPCFIOCYFY-UHFFFAOYSA-N
Molecular Formula C18H24O6
Exact Mass 336.157 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-AN114328
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MetadataPublished 2021-08-05
Related Molecule
  • 2-(6-carboxy-2-propylhexoxy)carbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139036037 pubchem
    DTXSID801045112 comptox
    The data in this table is sourced from UniChem at EBI.