Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0031157)
Spectrum Details
| MiMe ID: | MMDBc0031157 |
|---|---|
| Compound Name: | N-acetylneuraminate |
| Derivative IUPAC Name: | (4S,5R,6R)-6-[(1R,2R)-2,3-dihydroxy-1-[(trimethylsilyl)oxy]propyl]-5-acetamido-4-hydroxy-2-[(trimethylsilyl)oxy]oxane-2-carboxylic acid |
| Derivative SMILES: | CC(=O)N[C@@H]1[C@@H](O)CC(O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO |
| Derivative InChIKey: | InChIKey=GCEQQASKZJRPIR-HGZSSABNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C11H19NO9 |
| Molecular Weight (Monoisotopic Mass): | 309.106 Da |
| Derivative Type: | TMS_2_3 |
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 | 4.63 KB |
References