Dataset

METHYL ACETOACETATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP002574 contains the MS mass spectrum of METHYL ACETOACETATE 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-JP002574
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
    MCULE-1265364784 Mcule
    7757 PubChem
    7990 NMRShiftDB
    SCHEMBL1162 SureChEMBL
    50502126 BindingDB
    TAQPIL CCDC
    HY-Y1298 MedChemExpress
    CHEMBL3186053 ChEMBL
    DTXSID9026716 EPA CompTox Dashboard
    166454 ChEBI
    ZINC000005159232 ZINC
    J45.957G Nikkaji
    474384 eMolecules
    PD144393 ProbesDrugs
    CW4I82QAX1 FDA SRS
    15119802 PubChem: Thomson Pharma
    105-45-3 ACToR
    CB5221273 ChemicalBook
    HMDB0000310 Human Metabolome Database
    61192 Brenda
    9489 Brenda
    The data in this table is sourced from UniChem at EBI.