Dataset

Phenylbutazone

This MassBank record with Accession MSBNK-Waters-WA002518 contains the MS 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	CCCCC(C(=O)1)C(=O)N(c(c3)cccc3)N(c(c2)cccc2)1
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-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002518
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:50:26.717664
MetadataModified	2024-01-11T22:50:26.874302
MetadataPublished	2016-01-19

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