Predicted GC-MS Spectrum - GC-MS (TBDMS_5_15) - 70eV, Positive (MMDBc0031156)
Spectrum Details
| MiMe ID: | MMDBc0031156 |
|---|---|
| Compound Name: | N-Acetyl-alpha-neuraminate |
| Derivative IUPAC Name: | (2S,4S,5R,6R)-5-[N-(tert-butyldimethylsilyl)acetamido]-2-[(tert-butyldimethylsilyl)oxy]-6-[(5S,6R)-6-[(tert-butyldimethylsilyl)oxy]-2,2,3,3,9,9,10,10-octamethyl-4,8-dioxa-3,9-disilaundecan-5-yl]-4-hydroxyoxane-2-carboxylic acid |
| Derivative SMILES: | CC(=O)N([C@@H]1[C@@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=ZCLMRJNLWPPSQH-YJVMDOGPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_5_15) - 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: | TBDMS_5_15 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N([C@@H]1[C@@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available