Dataset

Nifedipine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01072105 contains the MS2 mass spectrum of Nifedipine with the InChIkey HYIMSNHJOBLJNT-UHFFFAOYSA-N.

Chemical Information

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-EQ01072105
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MetadataPublished 2024-06-14
Related Molecule
  • dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
    • 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.