Dataset

Iobitridol; LC-ESI-QTOF; MS2; 100 V

This MassBank record with Accession MSBNK-BAFG-CSL2311108057 contains the MS2 mass spectrum of Iobitridol with the InChIkey YLPBXIKWXNRACS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
SMILES CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO
InChI Key YLPBXIKWXNRACS-UHFFFAOYSA-N
Molecular Formula C20H28I3N3O9
Exact Mass 834.896 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311108057
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MetadataPublished 2023-11-10
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    65985 PubChem
    PD072048 ProbesDrugs
    36758577 eMolecules
    CHEMBL2107212 ChEMBL
    14791566 PubChem: Thomson Pharma
    SCHEMBL23057 SureChEMBL
    136949-58-1 ACToR
    HMDB0253508 Human Metabolome Database
    182ECH14UH FDA SRS
    IOBITRIDOL clinicaltrials
    IOBITRIDOL rxnorm
    J550.711A Nikkaji
    DB12407 DrugBank
    31701 ChEBI
    1449 DrugCentral
    CB01074266 ChemicalBook
    DTXSID90869865 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.