Predicted GC-MS Spectrum - GC-MS (TMS_5_19) - 70eV, Positive (MMDBc0003863)
Spectrum Details
| MiMe ID: | MMDBc0003863 |
|---|---|
| Compound Name: | AAL-Toxin |
| Derivative IUPAC Name: | 5-{[(13R,14S,16S)-5-hydroxy-3,7-dimethyl-17-[(trimethylsilyl)amino]-13,14,16-tris[(trimethylsilyl)oxy]heptadecan-4-yl]oxy}-5-oxo-3-{[(trimethylsilyl)oxy]carbonyl}pentanoic acid |
| Derivative SMILES: | CCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C)C(O)CC(C)CCCCC[C@@H](O[Si](C)(C)C)[C@H](C[C@@H](CN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=MMAIRZNZZMCQAF-RUYNUEMQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_19) - 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: | C25H47NO10 |
| Molecular Weight (Monoisotopic Mass): | 521.32 Da |
| Derivative Type: | TMS_5_19 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References