Dataset

Simetryn; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU260506 contains the MS2 mass spectrum of Simetryn with the InChIkey MGLWZSOBALDPEK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
SMILES CCNC1=NC(SC)=NC(NCC)=N1
InChI Key MGLWZSOBALDPEK-UHFFFAOYSA-N
Molecular Formula C8H15N5S
Exact Mass 213.105 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-Athens_Univ-AU260506
Version
Author
Maintainer
Language
MetadataPublished 2019-05-30
Related Molecule
  • 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13905 PubChem
    15220276 PubChem: Thomson Pharma
    036180247V FDA SRS
    1014-70-6 ACToR
    PD011989 ProbesDrugs
    510209 eMolecules
    SCHEMBL67522 SureChEMBL
    135705 Brenda
    J3.657I Nikkaji
    EAMTTE CCDC
    HY-B1853 MedChemExpress
    ZINC000001635501 ZINC
    DTXSID8037596 EPA CompTox Dashboard
    CB0232238 ChemicalBook
    34976 ChEBI
    CHEMBL1888800 ChEMBL
    C14457 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.