Dataset

2-Methyl-5-Nitrobenzenesulfonic Acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ500952 contains the MS2 mass spectrum of 2-Methyl-5-Nitrobenzenesulfonic Acid with the InChIkey ZDTXQHVBLWYPHS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
InChI Key ZDTXQHVBLWYPHS-UHFFFAOYSA-N
Molecular Formula C7H7NO5S
Exact Mass 217.005 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-Eawag-EQ500952
Version
Author
Maintainer
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MetadataPublished 2021-03-16
Related Molecule
  • 2-methyl-5-nitrobenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:67120 chebi
    CHEMBL3183957 chembl
    30165662 surechembl
    709336 surechembl
    8458 pubchem
    JBO1Z0PMOH fdasrs
    Molport-001-845-677 molport
    The data in this table is sourced from UniChem at EBI.