Dataset

Pendimethalin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF405902 contains the MS2 mass spectrum of Pendimethalin with the InChIkey CHIFOSRWCNZCFN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
SMILES CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O
InChI Key CHIFOSRWCNZCFN-UHFFFAOYSA-N
Molecular Formula C13H19N3O4
Exact Mass 281.138 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-UFZ-UF405902
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MetadataPublished 2017-01-05
Related Molecule
  • 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1256630 ChEMBL
    C11019 KEGG Ligand
    DTXSID7024245 EPA CompTox Dashboard
    HY-B0862 MedChemExpress
    83569 ChEBI
    HISRUW CCDC
    HMDB0256221 Human Metabolome Database
    MCULE-7226570312 Mcule
    125599 Brenda
    CB7245266 ChemicalBook
    ZINC000004098978 ZINC
    PD150647 ProbesDrugs
    VL6L14C06U FDA SRS
    SCHEMBL21821 SureChEMBL
    155421-40-2 ACToR
    40487-42-1 ACToR
    14869219 PubChem: Thomson Pharma
    38479 PubChem
    3717768 eMolecules
    The data in this table is sourced from UniChem at EBI.