Dataset

VALINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P105003_FB57 contains the MS2 mass spectrum of VALINE with the InChIkey KZSNJWFQEVHDMF-BYPYZUCNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
SMILES CC(C)[C@H](N)C(O)=O
InChI Key KZSNJWFQEVHDMF-BYPYZUCNSA-N
Molecular Formula C5H11NO2
Exact Mass 117.079 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-Antwerp_Univ-METOX_P105003_FB57
Version
Author
Maintainer
Language
MetadataPublished 2021-12-14
Related Molecule
  • (2S)-2-amino-3-methylbutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00161 drugbank
    CHEBI:16414 chebi
    CHEBI:57762 chebi
    VAL rcsb_pdb
    CHEMBL43068 chembl
    11153768 surechembl
    8516 surechembl
    6287 pubchem
    6971018 pubchem
    88733505 pubchem
    HG18B9YRS7 fdasrs
    PD010194 probes_and_drugs
    LVALIN CCDC
    1079 brenda
    1210 brenda
    171028 brenda
    171029 brenda
    183729 brenda
    229599 brenda
    246 brenda
    260102 brenda
    260436 brenda
    835 brenda
    HMDB0000883 hmdb
    51129386 bindingdb
    Molport-000-145-908 molport
    4128 drugcentral
    The data in this table is sourced from UniChem at EBI.