Hmdb loader
Spectrum Details
HMDB ID:HMDB0000036
Compound Name:Taurocholic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](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 - Taurocholic acid GC-MS (TMS_3_8) - 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:C26H45NO7S
Molecular Weight (Monoisotopic Mass):515.2917 Da
Derivative Type:TMS_3_8
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](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 file767 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available