Dataset

2,4-Di-tert-butyl-phenol; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU503609 contains the MS2 mass spectrum of 2,4-Di-tert-butyl-phenol with the InChIkey ICKWICRCANNIBI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
SMILES CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
InChI Key ICKWICRCANNIBI-UHFFFAOYSA-N
Molecular Formula C14H22O
Exact Mass 206.167 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-AU503609
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MetadataPublished 2021-04-20
Related Molecule
  • 2,4-ditert-butylphenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL29873 ChEMBL
    HY-W014589 MedChemExpress
    FOB94G6HZT FDA SRS
    DTXSID2026602 EPA CompTox Dashboard
    89188 ChEBI
    50409544 BindingDB
    J34.557A Nikkaji
    HMDB0013816 Human Metabolome Database
    EYOJOR CCDC
    ZINC000001081075 ZINC
    481234 eMolecules
    PD158314 ProbesDrugs
    UGW PDBe
    14867856 PubChem: Thomson Pharma
    50356-26-8 ACToR
    96-76-4 ACToR
    MTBLC89188 Metabolights
    CB5212282 ChemicalBook
    7311 PubChem
    SCHEMBL109921 SureChEMBL
    20097229 NMRShiftDB
    MCULE-6010467095 Mcule
    The data in this table is sourced from UniChem at EBI.