Dataset

3-Nitrobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU406753 contains the MS2 mass spectrum of 3-Nitrobenzenesulfonic acid with the InChIkey ONMOULMPIIOVTQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)
SMILES c1cc(cc(c1)S(=O)(=O)O)[N+](=O)[O-]
InChI Key ONMOULMPIIOVTQ-UHFFFAOYSA-N
Molecular Formula C6H5NO5S
Exact Mass 202.989 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU406753
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MetadataPublished 2015-12-28
Related Molecule
  • 3-nitrobenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL33350 SureChEMBL
    98-47-5 ACToR
    969439 eMolecules
    14748730 PubChem: Thomson Pharma
    CHEMBL3306825 ChEMBL
    ZINC000001700193 ZINC
    DTXSID3048079 EPA CompTox Dashboard
    7387 PubChem
    The data in this table is sourced from UniChem at EBI.