Dataset

METHYL ACETO ACETATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP002106 contains the MS mass spectrum of METHYL ACETO ACETATE with the InChIkey WRQNANDWMGAFTP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
SMILES COC(=O)CC(C)=O
InChI Key WRQNANDWMGAFTP-UHFFFAOYSA-N
Molecular Formula C5H8O3
Exact Mass 116.047 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-Fac_Eng_Univ_Tokyo-JP002106
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • methyl 3-oxobutanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:166454 chebi
    CHEMBL3186053 chembl
    1162 surechembl
    7757 pubchem
    CW4I82QAX1 fdasrs
    PD144393 probes_and_drugs
    TAQPIL CCDC
    61192 brenda
    94060 brenda
    9489 brenda
    HMDB0000310 hmdb
    DTXSID9026716 comptox
    Molport-001-789-977 molport
    50502126 bindingdb
    The data in this table is sourced from UniChem at EBI.