Dataset

Nitrofen; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-

This MassBank record with Accession MSBNK-UFZ-UA004305 contains the MS2 mass spectrum of Nitrofen with the InChIkey XITQUSLLOSKDTB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
SMILES C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl
InChI Key XITQUSLLOSKDTB-UHFFFAOYSA-N
Molecular Formula C12H7Cl2NO3
Exact Mass 282.980 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-UA004305
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MetadataPublished 2014-06-24
Related Molecule
  • 2,4-dichloro-1-(4-nitrophenoxy)benzene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL561004 ChEMBL
    CB9103795 ChemicalBook
    ZINC000000071446 ZINC
    DTXSID7020970 EPA CompTox Dashboard
    HY-B1877 MedChemExpress
    7590 ChEBI
    HMDB0041951 Human Metabolome Database
    55892 Brenda
    MCULE-8777448447 Mcule
    15787 PubChem
    PD053834 ProbesDrugs
    N71UYG034A FDA SRS
    15418395 PubChem: Thomson Pharma
    SCHEMBL38981 SureChEMBL
    1836-75-5 ACToR
    498474 eMolecules
    The data in this table is sourced from UniChem at EBI.