Dataset

Dehydronifedipine; LC-ESI-Q; MS; POS; 75 V

This MassBank record with Accession MSBNK-Waters-WA002601 contains the MS mass spectrum of Dehydronifedipine with the InChIkey UMQHJQGNGLQJPF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H16N2O6/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/h5-8H,1-4H3
SMILES COC(=O)c(c(C)1)c(c(c2)c(ccc2)[N+1]([O-1])=O)c(C(=O)OC)c(C)n1
InChI Key UMQHJQGNGLQJPF-UHFFFAOYSA-N
Molecular Formula C17H16N2O6
Exact Mass 344.101 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-WA002601
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1573 ChEMBL
    MCULE-7079743401 Mcule
    128753 PubChem
    CB3505238 ChemicalBook
    15026261 PubChem: Thomson Pharma
    HMDB0061041 Human Metabolome Database
    592847 eMolecules
    SCHEMBL744307 SureChEMBL
    67035-22-7 ACToR
    PD039364 ProbesDrugs
    ZINC000002530703 ZINC
    OR3W8GT1C8 FDA SRS
    168902 ChEBI
    YAFSOP CCDC
    DTXSID9052347 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.