Dataset

Verapamil

This MassBank record with Accession MSBNK-Athens_Univ-AU226001 contains the MS2 mass spectrum of Verapamil with the InChIkey SGTNSNPWRIOYBX-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
SMILES	COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
InChI Key	SGTNSNPWRIOYBX-UHFFFAOYSA-N
Molecular Formula	C27H38N2O4
Exact Mass	454.283 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-AU226001
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:47:16.040839
MetadataModified	2025-02-08T19:22:42.118307
MetadataPublished	2015-12-05

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
77733	ChEBI
MCULE-3016077278	Mcule
verapamil	DailyMed
35098	Brenda
HMDB0001850	Human Metabolome Database
196828	Brenda
PA451868	PharmGKB
2520	PubChem
PD009864	ProbesDrugs
LSM-1298	LINCS
14784349	PubChem: Thomson Pharma
SCHEMBL16742	SureChEMBL
56949-77-0	ACToR
52-53-9	ACToR
1934651	eMolecules
DB00661	DrugBank
C07188	KEGG Ligand
2406	Guide to Pharmacology
CHEMBL6966	ChEMBL
230199	Brenda
230200	Brenda
VERAPAMIL	DailyMed
CALAN	rxnorm
VERAPAMIL HYDROCHLORIDE	rxnorm
VERAPAMIL	rxnorm
VERELAN	rxnorm
ISOPTIN	rxnorm
TARKA	rxnorm
ISOPTIN	clinicaltrials
D-365	clinicaltrials
VERAPAMIL	clinicaltrials
VERAPAMIL HYDROCHLORIDE	clinicaltrials
VERELAN	clinicaltrials
CALAN	clinicaltrials
COVERA	clinicaltrials
HY-14275	MedChemExpress
CJ0O37KU29	FDA SRS
DTXSID9041152	EPA CompTox Dashboard
J4.132G	Nikkaji
J332.327G	Nikkaji
249762	Brenda
249763	Brenda
81939	BindingDB
CB5376232	ChemicalBook
2815	DrugCentral
The data in this table is sourced from UniChem at EBI.