Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_9) - 70eV, Positive (HMDB0002581)
Spectrum Details
| HMDB ID: | HMDB0002581 |
|---|---|
| Compound Name: | Taurocholic acid 3-sulfate |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_9) - 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: | C26H45NO10S2 |
| Molecular Weight (Monoisotopic Mass): | 595.2485 Da |
| Derivative Type: | TMS_2_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available