Dataset

Mono-carboxy-isononyl phthalate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN115733 contains the MS2 mass spectrum of Mono-carboxy-isononyl phthalate with the InChIkey IOWADRRGIUUGJH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24O6/c1-13(9-5-3-2-4-6-12-16(19)20)24-18(23)15-11-8-7-10-14(15)17(21)22/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,19,20)(H,21,22)
SMILES CC(CCCCCCCC(=O)O)OC(=O)C1=CC=CC=C1C(=O)O
InChI Key IOWADRRGIUUGJH-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-AN115733
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MetadataPublished 2021-08-06
Related Molecule
  • 2-(9-carboxynonan-2-yloxycarbonyl)benzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    145459124 PubChem
    165209 ChEBI
    The data in this table is sourced from UniChem at EBI.