Dataset

Dicyclohexylphthalate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU250602 contains the MS2 mass spectrum of Dicyclohexylphthalate with the InChIkey VOWAEIGWURALJQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
SMILES O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1
InChI Key VOWAEIGWURALJQ-UHFFFAOYSA-N
Molecular Formula C20H26O4
Exact Mass 330.183 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-Athens_Univ-AU250602
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MetadataPublished 2019-04-08
Related Molecule
  • dicyclohexyl benzene-1,2-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HITDIA CCDC
    HMDB0251213 Human Metabolome Database
    CHEMBL3185893 ChEMBL
    J47.120H Nikkaji
    34693 ChEBI
    ZINC000001693279 ZINC
    DTXSID5025021 EPA CompTox Dashboard
    217253 Brenda
    C14529 KEGG Ligand
    221946 Brenda
    CB5769559 ChemicalBook
    4705 Brenda
    MCULE-6607324429 Mcule
    20200746 NMRShiftDB
    6777 PubChem
    SCHEMBL29302 SureChEMBL
    14826664 PubChem: Thomson Pharma
    84-61-7 ACToR
    169741-16-6 ACToR
    CGD15M7H2N FDA SRS
    496568 eMolecules
    The data in this table is sourced from UniChem at EBI.