Dataset

Iohexol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU276504 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-AU276504
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Author
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
    iohexol DailyMed
    PA450061 PharmGKB
    HMDB0015449 Human Metabolome Database
    CB2262877 ChemicalBook
    3730 PubChem
    PD009532 ProbesDrugs
    16873999 PubChem: Thomson Pharma
    66108-95-0 ACToR
    SCHEMBL26501 SureChEMBL
    LSM-5095 LINCS
    537156 eMolecules
    4419T9MX03 FDA SRS
    1461 DrugCentral
    DTXSID6023157 EPA CompTox Dashboard
    IOHEXOL DailyMed
    224604 Brenda
    IOHEXOL rxnorm
    50247977 BindingDB
    OMNIPAQUE clinicaltrials
    J18.922G Nikkaji
    HY-B0594 MedChemExpress
    IOHEXOL clinicaltrials
    CHEMBL1200455 ChEMBL
    31709 ChEBI
    DB01362 DrugBank
    The data in this table is sourced from UniChem at EBI.