Dataset

Mono(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114427 contains the MS2 mass spectrum of Mono(2-ethylhexyl) phthalate with the InChIkey DJDSLBVSSOQSLW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
InChI Key DJDSLBVSSOQSLW-UHFFFAOYSA-N
Molecular Formula C16H22O4
Exact Mass 278.152 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-AN114427
Version
Author
Maintainer
Language
MetadataPublished 2021-08-06
Related Molecule
  • 2-(2-ethylhexoxycarbonyl)benzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1867438 ChEMBL
    17243 ChEBI
    C03343 KEGG Ligand
    J28.572B Nikkaji
    FU2EWB60RT FDA SRS
    247469 Brenda
    HY-W018392 MedChemExpress
    LSM-36855 LINCS
    DTXSID2025680 EPA CompTox Dashboard
    CB5477490 ChemicalBook
    HMDB0013248 Human Metabolome Database
    38909 Brenda
    12985 Brenda
    43128 Brenda
    129837 Brenda
    13876 Brenda
    151337 Brenda
    167144 Brenda
    14799549 PubChem: Thomson Pharma
    20393 PubChem
    SCHEMBL472689 SureChEMBL
    4376-20-9 ACToR
    60079170 NMRShiftDB
    PD065578 ProbesDrugs
    Monoethylhexylphthalate Atlas
    mono-2-ethylhexyl phthalate Atlas
    31593094 eMolecules
    The data in this table is sourced from UniChem at EBI.