Dataset

Iohexol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU276502 contains the MS2 mass spectrum of Iohexol with the InChIkey NTHXOOBQLCIOLC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
SMILES CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
InChI Key NTHXOOBQLCIOLC-UHFFFAOYSA-N
Molecular Formula C19H26I3N3O9
Exact Mass 820.880 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU276502
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Maintainer
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MetadataPublished 2019-05-31
Related Molecule
  • 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01362 drugbank
    CHEBI:31709 chebi
    CHEMBL1200455 chembl
    26501 surechembl
    3730 pubchem
    4419T9MX03 fdasrs
    PD009532 probes_and_drugs
    224604 brenda
    HMDB0015449 hmdb
    Molport-003-931-371 molport
    Molport-047-940-801 molport
    1461 drugcentral
    50247977 bindingdb
    The data in this table is sourced from UniChem at EBI.