Dataset

acetaminophen_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000503 contains the MS2 mass spectrum of acetaminophen_BTP_M4 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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UoB-XB000503
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MetadataPublished 2023-04-25
Related Molecule
  • (4-acetamidophenyl) hydrogen sulfate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    32635 ChEBI
    114966 Brenda
    CHEMBL3544802 ChEMBL
    DTXSID70143433 EPA CompTox Dashboard
    J355.686G Nikkaji
    MTBLC32635 Metabolights
    91620 Brenda
    ZINC000002382375 ZINC
    HMDB0059911 Human Metabolome Database
    137416 Brenda
    83939 PubChem
    15245506 PubChem: Thomson Pharma
    PD053964 ProbesDrugs
    S6002H6J9F FDA SRS
    10066-90-7 ACToR
    SCHEMBL5023104 SureChEMBL
    The data in this table is sourced from UniChem at EBI.