Dataset

Prednisolone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA278310 contains the MS2 mass spectrum of Prednisolone with the InChIkey OIGNJSKKLXVSLS-VWUMJDOOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C
InChI Key OIGNJSKKLXVSLS-VWUMJDOOSA-N
Molecular Formula C21H28O5
Exact Mass 360.194 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-Eawag-EA278310
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Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00860 drugbank
    CHEBI:8378 chebi
    LMST02030179 lipidmaps
    TUA rcsb_pdb
    CHEMBL131 chembl
    3233 surechembl
    5755 pubchem
    9PHQ9Y1OLM fdasrs
    PD002902 probes_and_drugs
    JIWPEL CCDC
    104300 brenda
    12663 brenda
    145212 brenda
    31999 brenda
    90422 brenda
    HMDB0014998 hmdb
    Molport-002-507-147 molport
    2245 drugcentral
    19190 bindingdb
    The data in this table is sourced from UniChem at EBI.