Dataset

Di(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN112904 contains the MS2 mass spectrum of Di(2-ethylhexyl) phthalate with the InChIkey BJQHLKABXJIVAM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChI Key BJQHLKABXJIVAM-UHFFFAOYSA-N
Molecular Formula C24H38O4
Exact Mass 390.277 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-AN112904
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MetadataPublished 2021-08-02
Related Molecule
  • bis(2-ethylhexyl) benzene-1,2-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:17747 chebi
    CHEMBL1242017 chembl
    20271 surechembl
    29351619 surechembl
    8343 pubchem
    C42K0PH13C fdasrs
    PD015649 probes_and_drugs
    10607 brenda
    110827 brenda
    110834 brenda
    118862 brenda
    13233 brenda
    143590 brenda
    166794 brenda
    2679 brenda
    HMDB0249243 hmdb
    Molport-003-929-878 molport
    The data in this table is sourced from UniChem at EBI.