Dataset

Boscalid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF406003 contains the MS2 mass spectrum of Boscalid with the InChIkey WYEMLYFITZORAB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
SMILES ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl
InChI Key WYEMLYFITZORAB-UHFFFAOYSA-N
Molecular Formula C18H12Cl2N2O
Exact Mass 342.033 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-UF406003
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MetadataPublished 2017-01-05
Related Molecule
  • 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB4201139 ChemicalBook
    ZINC000003612929 ZINC
    DB12792 DrugBank
    26582 Brenda
    SCHEMBL18517 SureChEMBL
    213013 PubChem
    PD058464 ProbesDrugs
    32MS8ZRD1V FDA SRS
    14827316 PubChem: Thomson Pharma
    54494-12-1 ACToR
    188425-85-6 ACToR
    81822 ChEBI
    499074 eMolecules
    CHEMBL1076544 ChEMBL
    C18547 KEGG Ligand
    J1.989.940C Nikkaji
    HMDB0249353 Human Metabolome Database
    NOZKOF CCDC
    DTXSID6034392 EPA CompTox Dashboard
    ENDURA clinicaltrials
    BOSCALID rxnorm
    The data in this table is sourced from UniChem at EBI.