Dataset

Iohexol; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA023102 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 OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
InChI Key NTHXOOBQLCIOLC-UHFFFAOYSA-N
Molecular Formula C19H26I3N3O9
Exact Mass 820.880 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EA023102
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MetadataPublished 2014-01-14
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.