Dataset

Phenylbutazone

This MassBank record with Accession MSBNK-Athens_Univ-AU115802 contains the MS2 mass spectrum of Phenylbutazone with the InChIkey VYMDGNCVAMGZFE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
SMILES	CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
InChI Key	VYMDGNCVAMGZFE-UHFFFAOYSA-N
Molecular Formula	C19H20N2O2
Exact Mass	308.152 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU115802
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T08:50:31.233161
MetadataModified	2025-02-08T19:13:11.110878
MetadataPublished	2015-09-23

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14898740	PubChem: Thomson Pharma
PD001804	ProbesDrugs
GN5P7K3T8S	FDA SRS
phenylbutazone	Atlas
LSM-2219	LINCS
Phenylbutazone(Butazolidin)	Selleck
4297-92-1	ACToR
50-33-9	ACToR
PA450932	PharmGKB
SCHEMBL3632	SureChEMBL
27523332	eMolecules
593834	eMolecules
ZINC000100004227	ZINC
4043	Brenda
MTBLC48574	Metabolights
HMDB0014950	Human Metabolome Database
phenylbutazone	DailyMed
CB0370134	ChemicalBook
MCULE-4303869118	Mcule
4781	PubChem
10016207	NMRShiftDB
CHEMBL101	ChEMBL
48574	ChEBI
P1Z	PDBe
C07440	KEGG Ligand
DB00812	DrugBank
PHENYLBUTAZONE	DailyMed
BUTATRON	rxnorm
PHENYLBUTAZONE	rxnorm
AMBENE	clinicaltrials
BPYZDO	CCDC
DTXSID9021136	EPA CompTox Dashboard
2145	DrugCentral
J792G	Nikkaji
7270	Guide to Pharmacology
HY-B0230	MedChemExpress
The data in this table is sourced from UniChem at EBI.