Dataset

Paracetamol sulfate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01152503 contains the MS2 mass spectrum of Paracetamol sulfate with the InChIkey IGTYILLPRJOVFY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
SMILES CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O
InChI Key IGTYILLPRJOVFY-UHFFFAOYSA-N
Molecular Formula C8H9NO5S
Exact Mass 231.020 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-EQ01152503
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MetadataPublished 2024-05-08
Related Molecule
  • (4-acetamidophenyl) hydrogen sulfate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:32635 chebi
    CHEMBL3544802 chembl
    5023104 surechembl
    83939 pubchem
    S6002H6J9F fdasrs
    PD053964 probes_and_drugs
    114966 brenda
    137416 brenda
    91620 brenda
    HMDB0059911 hmdb
    The data in this table is sourced from UniChem at EBI.