Dataset

Bis(2-ethylhexyl) phthalate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU501301 contains the MS2 mass spectrum of Bis(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-Athens_Univ-AU501301
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MetadataPublished 2021-04-19
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
    DTXSID5020607 EPA CompTox Dashboard
    HY-B1945 MedChemExpress
    HMDB0249243 Human Metabolome Database
    J2.909B Nikkaji
    C42K0PH13C FDA SRS
    MCULE-4692716107 Mcule
    13233 Brenda
    17747 ChEBI
    CHEMBL1242017 ChEMBL
    C03690 KEGG Ligand
    PD015649 ProbesDrugs
    109630-52-6 ACToR
    117-81-7 ACToR
    8343 PubChem
    82208-43-3 ACToR
    15079029 PubChem: Thomson Pharma
    15495-94-0 ACToR
    497092 eMolecules
    10607 Brenda
    110827 Brenda
    143590 Brenda
    2679 Brenda
    166794 Brenda
    17747 Rhea
    110834 Brenda
    118862 Brenda
    SCHEMBL20271 SureChEMBL
    20097543 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.