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Spectrum Details
HMDB ID:HMDB0002644
Compound Name:N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_3_6) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C26H43NO9S
Molecular Weight (Monoisotopic Mass):545.2659 Da
Derivative Type:TMS_3_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file759 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available