Dataset

Nifedipine

This MassBank record with Accession MSBNK-Eawag-EQ01072102 contains the MS2 mass spectrum of Nifedipine with the InChIkey HYIMSNHJOBLJNT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
SMILES CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI Key HYIMSNHJOBLJNT-UHFFFAOYSA-N
Molecular Formula C17H18N2O6
Exact Mass 346.116 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01072102
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:10:27.659781
MetadataModified 2025-02-09T10:10:27.829134
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14875984 PubChem: Thomson Pharma
60021396 NMRShiftDB
PD001839 ProbesDrugs
nifedipine Atlas
I9ZF7L6G2L FDA SRS
nifedipine Recon
101539-70-2 ACToR
21829-25-4 ACToR
PA450631 PharmGKB
Nifedipine(Adalat) Selleck
LSM-4176 LINCS
715726 eMolecules
132142 Brenda
HMDB0015247 Human Metabolome Database
125893 Brenda
3738 Brenda
MTBLC7565 Metabolights
ZINC000085205448 ZINC
nifedipine DailyMed
SCHEMBL3968 SureChEMBL
MCULE-7336870265 Mcule
4485 PubChem
DB01115 DrugBank
12014071 PubChem: Drugs of the Future
CHEMBL193 ChEMBL
2514 Guide to Pharmacology
7565 ChEBI
C07266 KEGG Ligand
NIFEDIPINE DailyMed
224433 Brenda
AFEDITAB CR rxnorm
PROCARDIA rxnorm
NIFEDIPINE rxnorm
ADALAT rxnorm
PROCARDIA clinicaltrials
NIFEDIPINE clinicaltrials
AFEDITAB CR clinicaltrials
CORACTEN clinicaltrials
BAY-A-1040 clinicaltrials
BAY A 1040 clinicaltrials
ADALAT clinicaltrials
HY-B0284 MedChemExpress
DTXSID2025715 EPA CompTox Dashboard
229728 Brenda
229727 Brenda
50101817 BindingDB
1922 DrugCentral
BICCIZ CCDC
127074 Brenda
C5U PDBe
The data in this table is sourced from UniChem at EBI.