Dataset

Pantoprazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU227403 contains the MS2 mass spectrum of Pantoprazole with the InChIkey IQPSEEYGBUAQFF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
SMILES COc1ccnc(c1OC)CS(=O)c2[nH]c3ccc(cc3n2)OC(F)F
InChI Key IQPSEEYGBUAQFF-UHFFFAOYSA-N
Molecular Formula C16H15F2N3O4S
Exact Mass 383.075 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-Athens_Univ-AU227403
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MetadataPublished 2018-12-19
Related Molecule
  • 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00213 DrugBank
    CHEMBL1502 ChEMBL
    7915 ChEBI
    C11806 KEGG Ligand
    PANTOPRAZOLE DailyMed
    50241342 BindingDB
    PROTONIX rxnorm
    PANTOPRAZOLE rxnorm
    BY 1023 clinicaltrials
    BY-1023 clinicaltrials
    PANTOLOC clinicaltrials
    PANTOPRAZOLE clinicaltrials
    PANTOPRAZOLE SODIUM clinicaltrials
    PANTOPRAZOLE SODIUM SESQUIHYDRATE clinicaltrials
    PANTOZOL clinicaltrials
    PROTONIX clinicaltrials
    SKF-96022 clinicaltrials
    HY-17507 MedChemExpress
    D8TST4O562 FDA SRS
    DTXSID4023416 EPA CompTox Dashboard
    2054 DrugCentral
    7260 Guide to Pharmacology
    J324.079G Nikkaji
    PANTOPRAZOLE SODIUM rxnorm
    CB8129842 ChemicalBook
    CB51025809 ChemicalBook
    PA450774 PharmGKB
    4679 PubChem
    PD000711 ProbesDrugs
    LSM-1390 LINCS
    26526442 PubChem: Thomson Pharma
    SCHEMBL29465 SureChEMBL
    14902603 PubChem: Thomson Pharma
    102625-70-7 ACToR
    902267 eMolecules
    HMDB0005017 Human Metabolome Database
    pantoprazole DailyMed
    MCULE-8988409059 Mcule
    The data in this table is sourced from UniChem at EBI.