Dataset

Myclobutanil; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU256302 contains the MS2 mass spectrum of Myclobutanil with the InChIkey HZJKXKUJVSEEFU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
SMILES CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
InChI Key HZJKXKUJVSEEFU-UHFFFAOYSA-N
Molecular Formula C15H17ClN4
Exact Mass 288.114 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-AU256302
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MetadataPublished 2019-05-29
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL21809 SureChEMBL
    24381 Brenda
    14897938 PubChem: Thomson Pharma
    6336 PubChem
    154144-93-1 ACToR
    88671-89-0 ACToR
    PD000134 ProbesDrugs
    499828 eMolecules
    CHEMBL1904430 ChEMBL
    C18477 KEGG Ligand
    CB5190849 ChemicalBook
    J343.426E Nikkaji
    B6T1JTM6KZ FDA SRS
    HY-B2148 MedChemExpress
    HMDB0243541 Human Metabolome Database
    83729 ChEBI
    J3.255.597G Nikkaji
    J3.255.598E Nikkaji
    DTXSID8024315 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.