Dataset

Simazine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-WANA027503B085PH contains the MS2 mass spectrum of Simazine with the InChIkey ODCWYMIRDDJXKW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
SMILES CCNC1=NC(NCC)=NC(Cl)=N1
InChI Key ODCWYMIRDDJXKW-UHFFFAOYSA-N
Molecular Formula C7H12ClN5
Exact Mass 201.078 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-WANA027503B085PH
Version
Author
Maintainer
Language
MetadataPublished 2023-08-12
Related Molecule
  • 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:27496 chebi
    CHEMBL1605837 chembl
    37774 surechembl
    5216 pubchem
    SG0C34SMY3 fdasrs
    PD150544 probes_and_drugs
    PORJOX CCDC
    47581 brenda
    HMDB0258294 hmdb
    The data in this table is sourced from UniChem at EBI.