Dataset

Diisodecyl phthalate ; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN112604 contains the MS2 mass spectrum of Diisodecyl phthalate with the InChIkey ZVFDTKUVRCTHQE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
SMILES CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI Key ZVFDTKUVRCTHQE-UHFFFAOYSA-N
Molecular Formula C28H46O4
Exact Mass 446.340 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-AN112604
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MetadataPublished 2021-08-02
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C14578 KEGG Ligand
    CB0716846 ChemicalBook
    J3.799K Nikkaji
    HMDB0251351 Human Metabolome Database
    CHEMBL3183266 ChEMBL
    34709 ChEBI
    DTXSID50274032 EPA CompTox Dashboard
    33599 PubChem
    105009-98-1 ACToR
    26761-40-0 ACToR
    14783976 PubChem: Thomson Pharma
    WF93T741QI FDA SRS
    89-16-7 ACToR
    70102980 NMRShiftDB
    530943 eMolecules
    CB7716845 ChemicalBook
    221952 Brenda
    147021 Brenda
    ZINC000004655189 ZINC
    SCHEMBL22307 SureChEMBL
    The data in this table is sourced from UniChem at EBI.