Dataset

Ethofumesate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF401602 contains the MS2 mass spectrum of Ethofumesate with the InChIkey IRCMYGHHKLLGHV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
SMILES CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C
InChI Key IRCMYGHHKLLGHV-UHFFFAOYSA-N
Molecular Formula C13H18O5S
Exact Mass 286.087 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-UFZ-UF401602
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MetadataPublished 2017-01-05
Related Molecule
  • (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C18829 KEGG Ligand
    HMDB0252019 Human Metabolome Database
    83768 ChEBI
    J3.065.123E Nikkaji
    3051U1Z8KV FDA SRS
    HY-136369 MedChemExpress
    DTXSID8034580 EPA CompTox Dashboard
    CB2756110 ChemicalBook
    33360 PubChem
    SCHEMBL55264 SureChEMBL
    CHEMBL2133153 ChEMBL
    14751125 PubChem: Thomson Pharma
    26225-79-6 ACToR
    2343561 eMolecules
    MCULE-6921746518 Mcule
    The data in this table is sourced from UniChem at EBI.