Dataset

acetaminophen_BTP_M4

This MassBank record with Accession MSBNK-UoB-XB000503 contains the MS2 mass spectrum of acetaminophen_BTP_M4 with the InChIkey IGTYILLPRJOVFY-UHFFFAOYSA-N.

Chemical Info

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
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:09:22.548021
MetadataModified 2025-02-09T19:56:16.261427
MetadataPublished 2023-04-25
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.