Dataset

acetaminophen_BTP_M3; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000502 contains the MS2 mass spectrum of acetaminophen_BTP_M3 with the InChIkey IPROLSVTVHAQLE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)
SMILES CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI Key IPROLSVTVHAQLE-UHFFFAOYSA-N
Molecular Formula C14H17NO8
Exact Mass 327.095 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-XB000502
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Maintainer
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MetadataPublished 2023-05-03
Related Molecule
  • 6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0247905 Human Metabolome Database
    4022661 PubChem
    SCHEMBL13750541 SureChEMBL
    PD117457 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.