Dataset

Ioxitalamic acid; LC-ESI-QTOF; MS2; 10 V

This MassBank record with Accession MSBNK-BAFG-CSL2311107503 contains the MS2 mass spectrum of Ioxitalamic acid with the InChIkey OLAOYPRJVHUHCF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
SMILES CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I
InChI Key OLAOYPRJVHUHCF-UHFFFAOYSA-N
Molecular Formula C12H11I3N2O5
Exact Mass 643.780 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311107503
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Author
Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    34536 PubChem
    15410052 PubChem: Thomson Pharma
    28179-44-4 ACToR
    SCHEMBL455411 SureChEMBL
    967RDI7Z6K FDA SRS
    CHEMBL2107239 ChEMBL
    PD072000 ProbesDrugs
    31230702 eMolecules
    DB13444 DrugBank
    ZINC000004216615 ZINC
    4582 DrugCentral
    DTXSID60182457 EPA CompTox Dashboard
    J21.640B Nikkaji
    HMDB0253556 Human Metabolome Database
    IOXITALAMIC ACID clinicaltrials
    CB6406686 ChemicalBook
    83517 ChEBI
    The data in this table is sourced from UniChem at EBI.