Dataset

acetaminophen_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000504 contains the MS2 mass spectrum of acetaminophen_BTP_M5 with the InChIkey HRLQZTOIKWEZBN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
SMILES CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O
InChI Key HRLQZTOIKWEZBN-UHFFFAOYSA-N
Molecular Formula C8H9NO6S
Exact Mass 247.015 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-XB000504
Version
Author
Maintainer
Language
MetadataPublished 2023-04-25
Related Molecule
  • (4-acetamido-3-hydroxyphenyl) hydrogen sulfate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0062547 Human Metabolome Database
    MTBLC82942 Metabolights
    ZINC000219967079 ZINC
    86290013 PubChem
    82942 ChEBI
    80004477 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.