Dataset

omeprazole_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000901 contains the MS2 mass spectrum of omeprazole_BTP_M1 with the InChIkey IXEQEYRTSRFZEO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
SMILES CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI Key IXEQEYRTSRFZEO-UHFFFAOYSA-N
Molecular Formula C17H19N3O4S
Exact Mass 361.110 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-UoB-XB000901
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MetadataPublished 2023-05-03
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1344 ChEMBL
    DTXSID40237116 EPA CompTox Dashboard
    HY-G0007 MedChemExpress
    50139805 BindingDB
    166518 ChEBI
    J516.086C Nikkaji
    CB8505783 ChemicalBook
    HMDB0014012 Human Metabolome Database
    ZINC000013559434 ZINC
    SCHEMBL2340649 SureChEMBL
    76X040Z74O FDA SRS
    88546-55-8 ACToR
    145900 PubChem
    PD017322 ProbesDrugs
    14828315 PubChem: Thomson Pharma
    10502642 eMolecules
    The data in this table is sourced from UniChem at EBI.