Dataset

Acenocoumarol; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA001218 contains the MS mass spectrum of Acenocoumarol with the InChIkey VABCILAOYCMVPS-HNNXBMFYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1
SMILES CC(=O)CC(c(c3)ccc(N(=O)=O)c3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
InChI Key VABCILAOYCMVPS-HNNXBMFYSA-N
Molecular Formula C19H15NO6
Exact Mass 353.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001218
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:53769 chebi
    27497093 surechembl
    54683745 pubchem
    4O90VF03HV fdasrs
    PD020792 probes_and_drugs
    DTXSID20859299 comptox
    Molport-006-391-508 molport
    The data in this table is sourced from UniChem at EBI.