Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU219403 contains the MS2 mass spectrum of Ranitidine-N-oxide with the InChIkey DFJVUWAHTQPQCV-MDWZMJQESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
SMILES CN\C(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C/[N+]([O-])=O
InChI Key DFJVUWAHTQPQCV-MDWZMJQESA-N
Molecular Formula C13H22N4O4S
Exact Mass 330.136 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU219403
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MetadataPublished 2015-12-05
Related Molecule
  • N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB5440962 ChemicalBook
    ZINC000022066285 ZINC
    14951499 PubChem: Thomson Pharma
    73857-20-2 ACToR
    3033888 PubChem
    HMDB0242120 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.