Dataset

Diisobutyl phthalate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU506201 contains the MS2 mass spectrum of Diisobutyl phthalate with the InChIkey MGWAVDBGNNKXQV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
SMILES CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI Key MGWAVDBGNNKXQV-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-Athens_Univ-AU506201
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MetadataPublished 2021-04-20
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    Data-Source Molecule ID Data-Source
    HMDB0013835 Human Metabolome Database
    CB5684687 ChemicalBook
    SCHEMBL42787 SureChEMBL
    79053 ChEBI
    6782 PubChem
    60025165 NMRShiftDB
    221951 Brenda
    15902407 PubChem: Thomson Pharma
    84-69-5 ACToR
    IZ67FTN290 FDA SRS
    483164 eMolecules
    CHEMBL1370662 ChEMBL
    C15205 KEGG Ligand
    DTXSID9022522 EPA CompTox Dashboard
    ZINC000000388318 ZINC
    J3.535A Nikkaji
    The data in this table is sourced from UniChem at EBI.