Dataset

Omeprazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-

This MassBank record with Accession MSBNK-CASMI_2016-SM833453 contains the MS2 mass spectrum of Omeprazole with the InChIkey SUBDBMMJDZJVOS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
SMILES COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C
InChI Key SUBDBMMJDZJVOS-UHFFFAOYSA-N
Molecular Formula C17H19N3O3S
Exact Mass 345.115 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-CASMI_2016-SM833453
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MetadataPublished 2016-12-12
Related Molecule
  • 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00338 drugbank
    CHEBI:77260 chebi
    CHEBI:91766 chebi
    CHEMBL1503 chembl
    1191 surechembl
    140006 surechembl
    29360040 surechembl
    29538900 surechembl
    30179968 surechembl
    4594 pubchem
    KG60484QX9 fdasrs
    4279 gtopdb
    5488 gtopdb
    PD000331 probes_and_drugs
    UDAVIF CCDC
    14574 brenda
    2976 brenda
    HMDB0001913 hmdb
    Molport-003-666-741 molport
    Molport-003-849-702 molport
    50103597 bindingdb
    50241343 bindingdb
    The data in this table is sourced from UniChem at EBI.