Dataset

acetaminophen_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000501 contains the MS2 mass spectrum of acetaminophen_BTP_M1 with the InChIkey IPFBMHOMTSBTSU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)
SMILES CC(=O)NC1=CC(=C(C=C1)O)O
InChI Key IPFBMHOMTSBTSU-UHFFFAOYSA-N
Molecular Formula C8H9NO3
Exact Mass 167.058 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-XB000501
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MetadataPublished 2023-04-25
Related Molecule
  • N-(3,4-dihydroxyphenyl)acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    161950 PubChem
    HY-G0004 MedChemExpress
    J354.293I Nikkaji
    DTXSID50190960 EPA CompTox Dashboard
    ZINC000001557001 ZINC
    CB3674428 ChemicalBook
    78321 Brenda
    8321566 eMolecules
    15243343 PubChem: Thomson Pharma
    37519-14-5 ACToR
    SCHEMBL3192352 SureChEMBL
    IX22A3NJLN FDA SRS
    PD100518 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.