Dataset

Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114233 contains the MS2 mass spectrum of Mono-2-(propyl-6-oxoheptyl)-phthalate with the InChIkey NSGSMZPMFOBAFF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,14H,3,6-9,12H2,1-2H3,(H,20,21)
SMILES CCCC(CCCC(C)=O)COC(=O)c1ccccc1C(=O)O
InChI Key NSGSMZPMFOBAFF-UHFFFAOYSA-N
Molecular Formula C18H24O5
Exact Mass 320.162 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-AN114233
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MetadataPublished 2021-08-05
Related Molecule
  • 2-(6-oxo-2-propylheptoxy)carbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    131668297 PubChem
    The data in this table is sourced from UniChem at EBI.