Predicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_10) - 70eV, Positive (HMDB0001198)
Spectrum Details
| HMDB ID: | HMDB0001198 |
|---|---|
| Compound Name: | Leukotriene C4 |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Leukotriene C4 GC-MS (TMS_2_10) - 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: | C30H47N3O9S |
| Molecular Weight (Monoisotopic Mass): | 625.3033 Da |
| Derivative Type: | TMS_2_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available