Dataset

Isoleucine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU515307 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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU515307
Version
Author
Maintainer
Language
MetadataPublished 2016-02-26
Related Molecule
  • 2-amino-3-methylpentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    791 PubChem
    57397079 PubChem
    PD055165 ProbesDrugs
    38264 ChEBI
    15170676 PubChem: Thomson Pharma
    443-79-8 ACToR
    73-32-5 ACToR
    198412-80-5 ACToR
    495885 eMolecules
    112045 Brenda
    29968 Brenda
    HMDB0033923 Human Metabolome Database
    47886 Brenda
    126067 Brenda
    CB1452310 ChemicalBook
    16081 Brenda
    SCHEMBL8868 SureChEMBL
    10016958 NMRShiftDB
    MCULE-9861955295 Mcule
    J1.283A Nikkaji
    DLILEU CCDC
    C16434 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.