Dataset

4-Nitrophenol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU229857 contains the MS2 mass spectrum of 4-Nitrophenol with the InChIkey BTJIUGUIPKRLHP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
SMILES OC1=CC=C(C=C1)[N+]([O-])=O
InChI Key BTJIUGUIPKRLHP-UHFFFAOYSA-N
Molecular Formula C6H5NO3
Exact Mass 139.027 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-AU229857
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 4-nitrophenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04417 DrugBank
    C00870 KEGG Ligand
    CHEMBL14130 ChEMBL
    16836 ChEBI
    NPO PDBe
    DTXSID0021834 EPA CompTox Dashboard
    NITPOL CCDC
    31678 BindingDB
    151 Brenda
    980 PubChem
    PD006232 ProbesDrugs
    Y92ZL45L4R FDA SRS
    15291607 PubChem: Thomson Pharma
    SCHEMBL1839 SureChEMBL
    100-02-7 ACToR
    4nph Recon
    477931 eMolecules
    HMDB0001232 Human Metabolome Database
    CB7852550 ChemicalBook
    ZINC000034828682 ZINC
    MTBLC16836 Metabolights
    141339 Brenda
    80 Brenda
    10008820 NMRShiftDB
    MCULE-5860903209 Mcule
    The data in this table is sourced from UniChem at EBI.