Dataset

Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01110007 contains the MS2 mass spectrum of Methyl toluene-4-sulfonate with the InChIkey VUQUOGPMUUJORT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
SMILES COS(=O)(=O)C1=CC=C(C)C=C1
InChI Key VUQUOGPMUUJORT-UHFFFAOYSA-N
Molecular Formula C8H10O3S
Exact Mass 186.035 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-EQ01110007
Version
Author
Maintainer
Language
MetadataPublished 2024-06-14
Related Molecule
  • methyl 4-methylbenzenesulfonate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL5189891 chembl
    27524 surechembl
    6645 pubchem
    4SU69KI68L fdasrs
    FOXXEW CCDC
    Molport-001-783-068 molport
    The data in this table is sourced from UniChem at EBI.