Dataset

Phenacetin

This MassBank record with Accession MSBNK-Fiocruz-FIO00692 contains the MS2 mass spectrum of Phenacetin with the InChIkey CPJSUEIXXCENMM-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
SMILES	CCOc(c1)ccc(NC(C)=O)c1
InChI Key	CPJSUEIXXCENMM-UHFFFAOYSA-N
Molecular Formula	C10H13NO2
Exact Mass	179.095 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00692
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:43:38.958401
MetadataModified	2024-01-11T16:43:39.133342
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB03783	DrugBank
CHEMBL16073	ChEMBL
N4E	PDBe
8050	ChEBI
C07591	KEGG Ligand
PHENACETIN	rxnorm
50420191	BindingDB
ZINC000000000602	ZINC
PYRAZB	CCDC
PHENACETIN	DailyMed
J2.348E	Nikkaji
HMDB0256387	Human Metabolome Database
2115	DrugCentral
HY-B0476	MedChemExpress
CB44796969	ChemicalBook
7402	Guide to Pharmacology
DTXSID1021116	EPA CompTox Dashboard
111270	Brenda
CB6141828	ChemicalBook
111271	Brenda
phenacetin	DailyMed
128794	Brenda
12655	Brenda
SCHEMBL20476396	SureChEMBL
126685	Brenda
89616	NMRShiftDB
MCULE-2069106916	Mcule
SCHEMBL23280	SureChEMBL
4754	PubChem
14748329	PubChem: Thomson Pharma
PD001703	ProbesDrugs
ER0CTH01H9	FDA SRS
phenacetin	Selleck
LSM-2851	LINCS
62-44-2	ACToR
PA450897	PharmGKB
phenacetin	Atlas
490668	eMolecules
The data in this table is sourced from UniChem at EBI.