Dataset

Aniline; LC-ESI-QTOF; MS2; CE: 20 eV; R=30000-60000; [M+H]+

This MassBank record with Accession MSBNK-UvA_IBED-UI000201 contains the MS2 mass spectrum of Aniline with the InChIkey PAYRUJLWNCNPSJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
SMILES Nc1ccccc1
InChI Key PAYRUJLWNCNPSJ-UHFFFAOYSA-N
Molecular Formula C6H7N
Exact Mass 93.058 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-UvA_IBED-UI000201
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MetadataPublished 2024-08-27
Related Molecule
  • aniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10005663 NMRShiftDB
    MCULE-9347486445 Mcule
    SCHEMBL11803 SureChEMBL
    ZINC000017886255 ZINC
    20460 Brenda
    676 Brenda
    HMDB0003012 Human Metabolome Database
    17296 Rhea
    CB7169544 ChemicalBook
    477532 eMolecules
    6115 PubChem
    PD006367 ProbesDrugs
    CB7372142 ChemicalBook
    14818087 PubChem: Thomson Pharma
    62-53-3 ACToR
    146997-94-6 ACToR
    SIR7XX2F1K FDA SRS
    DB06728 DrugBank
    C00292 KEGG Ligand
    CHEMBL538 ChEMBL
    17296 ChEBI
    ANL PDBe
    ANILINE rxnorm
    J2.349C Nikkaji
    BAZGOY CCDC
    92572 BindingDB
    DTXSID8020090 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.