Dataset

Phenmedipham; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA009412 contains the MS2 mass spectrum of Phenmedipham with the InChIkey IDOWTHOLJBTAFI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
SMILES c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O
InChI Key IDOWTHOLJBTAFI-UHFFFAOYSA-N
Molecular Formula C16H16N2O4
Exact Mass 300.112 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-Eawag-EA009412
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MetadataPublished 2014-01-14
Related Molecule
  • [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000000390960 ZINC
    24744 PubChem
    MCULE-2867831626 Mcule
    UJE31KXP78 FDA SRS
    14922906 PubChem: Thomson Pharma
    SCHEMBL54580 SureChEMBL
    13684-63-4 ACToR
    1024937 eMolecules
    CB8404828 ChemicalBook
    KIFZAA CCDC
    81734 ChEBI
    252981 Brenda
    HMDB0256405 Human Metabolome Database
    J1.862G Nikkaji
    50311785 BindingDB
    DTXSID1024255 EPA CompTox Dashboard
    HY-B2032 MedChemExpress
    CHEMBL1079421 ChEMBL
    C18420 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.