Dataset

omeprazole_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000902 contains the MS2 mass spectrum of omeprazole_BTP_M2 with the InChIkey CMZHQFXXAAIBKE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
SMILES CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
InChI Key CMZHQFXXAAIBKE-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-XB000902
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MetadataPublished 2023-05-03
Related Molecule
  • [4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:63840 chebi
    CHEMBL3527071 chembl
    29817590 surechembl
    3058978 surechembl
    119560 pubchem
    PD057530 probes_and_drugs
    HMDB0014010 hmdb
    DTXSID50919234 comptox
    Molport-003-847-971 molport
    Molport-047-580-806 molport
    The data in this table is sourced from UniChem at EBI.