Dataset

Ametryn; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU261305 contains the MS2 mass spectrum of Ametryn with the InChIkey RQVYBGPQFYCBGX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
SMILES CCNC1=NC(SC)=NC(NC(C)C)=N1
InChI Key RQVYBGPQFYCBGX-UHFFFAOYSA-N
Molecular Formula C9H17N5S
Exact Mass 227.120 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-AU261305
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MetadataPublished 2019-05-30
Related Molecule
  • 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    22472 ChEBI
    CHEMBL1235774 ChEMBL
    RYN PDBe
    C18700 KEGG Ligand
    J3.651J Nikkaji
    MCULE-2605690729 Mcule
    HMDB0248288 Human Metabolome Database
    WORQAY CCDC
    ZINC000000085378 ZINC
    DTXSID1023869 EPA CompTox Dashboard
    HY-B0866 MedChemExpress
    20208230 NMRShiftDB
    19683 Brenda
    CB2684343 ChemicalBook
    13263 PubChem
    1SPQ95183Y FDA SRS
    15043801 PubChem: Thomson Pharma
    SCHEMBL65196 SureChEMBL
    834-12-8 ACToR
    509516 eMolecules
    The data in this table is sourced from UniChem at EBI.