Dataset

p-Toluenesulfonic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ396504 contains the MS2 mass spectrum of p-Toluenesulfonic acid with the InChIkey JOXIMZWYDAKGHI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
SMILES CC1=CC=C(C=C1)S(=O)(=O)O
InChI Key JOXIMZWYDAKGHI-UHFFFAOYSA-N
Molecular Formula C7H8O3S
Exact Mass 172.019 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-EQ396504
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Maintainer
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MetadataPublished 2021-03-16
Related Molecule
  • 4-methylbenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB03120 drugbank
    CHEBI:27849 chebi
    TSU rcsb_pdb
    CHEMBL541253 chembl
    11432043 surechembl
    11581865 surechembl
    34 surechembl
    20307553 pubchem
    6101 pubchem
    QGV5ZG5741 fdasrs
    PD007367 probes_and_drugs
    AFADIU CCDC
    49821 brenda
    TSU - Ideal conformer pdbe
    HMDB0059933 hmdb
    Molport-001-783-159 molport
    50294029 bindingdb
    The data in this table is sourced from UniChem at EBI.