Dataset

Nifedipine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01072153 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-EQ01072153
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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
    DB01115 drugbank
    CHEBI:7565 chebi
    C5U rcsb_pdb
    CHEMBL193 chembl
    29349595 surechembl
    3968 surechembl
    4485 pubchem
    I9ZF7L6G2L fdasrs
    C5U pdbe
    2514 gtopdb
    PD001839 probes_and_drugs
    BICCIZ CCDC
    125893 brenda
    127074 brenda
    132142 brenda
    224433 brenda
    229727 brenda
    229728 brenda
    3738 brenda
    HMDB0015247 hmdb
    Molport-000-787-707 molport
    1922 drugcentral
    50101817 bindingdb
    The data in this table is sourced from UniChem at EBI.