Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU258205 contains the MS2 mass spectrum of Triadimenol with the InChIkey BAZVSMNPJJMILC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
SMILES CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1
InChI Key BAZVSMNPJJMILC-UHFFFAOYSA-N
Molecular Formula C14H18ClN3O2
Exact Mass 295.109 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-AU258205
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MetadataPublished 2019-05-29
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC9666 Metabolights
    14800260 PubChem: Thomson Pharma
    41368 PubChem
    PD078862 ProbesDrugs
    55219-65-3 ACToR
    LSM-27940 LINCS
    SCHEMBL21795 SureChEMBL
    80004525 NMRShiftDB
    510293 eMolecules
    CHEMBL520275 ChEMBL
    C11127 KEGG Ligand
    50486175 BindingDB
    HY-B0851 MedChemExpress
    NFR7MRD9NM FDA SRS
    9666 ChEBI
    J11.445F Nikkaji
    HMDB0259143 Human Metabolome Database
    DTXSID0032493 EPA CompTox Dashboard
    CB3495832 ChemicalBook
    The data in this table is sourced from UniChem at EBI.