Dataset

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

This MassBank record with Accession MSBNK-UoB-XB000900 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 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
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-UoB-XB000900
Version
Author
Maintainer
Language
MetadataPublished 2023-04-25
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
    CHEMBL1503 ChEMBL
    SAM001246900 NIH Clinical Collection
    C07324 KEGG Ligand
    12013167 PubChem: Drugs of the Future
    DB00338 DrugBank
    91766 ChEBI
    DTXSID6021080 EPA CompTox Dashboard
    1990 DrugCentral
    4279 Guide to Pharmacology
    J33.884B Nikkaji
    UDAVIF CCDC
    KG60484QX9 FDA SRS
    HY-B0113 MedChemExpress
    OMEPRAZOLE SODIUM clinicaltrials
    OMEPRAZOLE MAGNESIUM clinicaltrials
    OMEPRAZOLE clinicaltrials
    PRILOSEC OTC clinicaltrials
    PRILOSEC clinicaltrials
    LOSEC clinicaltrials
    OMEPRAZOLE MAGNESIUM rxnorm
    OMEPRAZOLE rxnorm
    OMEPRAZOLE SODIUM rxnorm
    PRILOSEC rxnorm
    OMEPRAZOLE DailyMed
    50241343 BindingDB
    CB5160491 ChemicalBook
    14574 Brenda
    2976 Brenda
    HMDB0001913 Human Metabolome Database
    PA10075 PharmGKB
    CB8160492 ChemicalBook
    omeprazole DailyMed
    CB6740618 ChemicalBook
    10018799 NMRShiftDB
    20032654 NMRShiftDB
    77260 ChEBI
    MCULE-3224208952 Mcule
    4594 PubChem
    PD000331 ProbesDrugs
    omeprazole Atlas
    LSM-1651 LINCS
    SCHEMBL1191 SureChEMBL
    omeprazole Recon
    14875946 PubChem: Thomson Pharma
    73590-58-6 ACToR
    119141-89-8 ACToR
    PA450704 PharmGKB
    Omeprazole Selleck
    14753960 PubChem: Thomson Pharma
    131959-78-9 ACToR
    592969 eMolecules
    4363767 eMolecules
    The data in this table is sourced from UniChem at EBI.