Dataset

Isoleucine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+

This MassBank record with Accession MSBNK-MPI_for_Chemical_Ecology-CE000616 contains the MS2 mass spectrum of Isoleucine with the InChIkey AGPKZVBTJJNPAG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
SMILES CCC(C)C(C(=O)O)N
InChI Key AGPKZVBTJJNPAG-UHFFFAOYSA-N
Molecular Formula C6H13NO2
Exact Mass 131.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MPI_for_Chemical_Ecology-CE000616
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 2-amino-3-methylpentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:38264 chebi
    8868 surechembl
    57397079 pubchem
    791 pubchem
    3311 gtopdb
    PD055165 probes_and_drugs
    DLILEU CCDC
    112045 brenda
    126067 brenda
    16081 brenda
    29968 brenda
    47886 brenda
    HMDB0033923 hmdb
    Molport-001-780-215 molport
    The data in this table is sourced from UniChem at EBI.