Dataset

Phenylbutazone; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA002519 contains the MS mass spectrum of Phenylbutazone with the InChIkey VYMDGNCVAMGZFE-UHFFFAOYSA-N.

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002519
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 4-butyl-1,2-diphenylpyrazolidine-3,5-dione
    • 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.