Dataset

Amiodarone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-WANA0526237762PH contains the MS2 mass spectrum of Amiodarone with the InChIkey IYIKLHRQXLHMJQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
SMILES CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
InChI Key IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Molecular Formula C25H29I2NO3
Exact Mass 645.024 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-WANA0526237762PH
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MetadataPublished 2023-08-13
Related Molecule
  • (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01118 drugbank
    CHEBI:2663 chebi
    BBI rcsb_pdb
    CHEMBL633 chembl
    16284 surechembl
    29361787 surechembl
    2157 pubchem
    N3RQ532IUT fdasrs
    2566 gtopdb
    PD009796 probes_and_drugs
    229155 brenda
    229156 brenda
    266698 brenda
    5758 brenda
    HMDB0015250 hmdb
    145220 bindingdb
    33871 bindingdb
    33879 bindingdb
    50197422 bindingdb
    50197424 bindingdb
    50222546 bindingdb
    50336143 bindingdb
    50336144 bindingdb
    50339125 bindingdb
    50339232 bindingdb
    50339343 bindingdb
    50738904 bindingdb
    50739354 bindingdb
    50754022 bindingdb
    50774506 bindingdb
    50774605 bindingdb
    50774621 bindingdb
    50774899 bindingdb
    50809185 bindingdb
    50829423 bindingdb
    50829481 bindingdb
    50829502 bindingdb
    50874330 bindingdb
    50913405 bindingdb
    50913414 bindingdb
    50942473 bindingdb
    50942477 bindingdb
    50942488 bindingdb
    50942502 bindingdb
    50942504 bindingdb
    50942633 bindingdb
    50942653 bindingdb
    50982881 bindingdb
    50982882 bindingdb
    50982936 bindingdb
    50999944 bindingdb
    51006482 bindingdb
    51020482 bindingdb
    51020880 bindingdb
    51026690 bindingdb
    51026784 bindingdb
    51026788 bindingdb
    51180589 bindingdb
    51180673 bindingdb
    51180675 bindingdb
    51180686 bindingdb
    51212156 bindingdb
    51429634 bindingdb
    73936 bindingdb
    Molport-003-703-670 molport
    176 drugcentral
    The data in this table is sourced from UniChem at EBI.