Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0000273)
Spectrum Details
| MiMe ID: | MMDBc0000273 |
|---|---|
| Compound Name: | Mannan |
| Derivative IUPAC Name: | (2R,3S,4R,5R,6R)-5-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol |
| Derivative SMILES: | C[Si](C)(C)O[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=FEMSLTCBDVNBNI-JQJJQZDFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C24H42O21 |
| Molecular Weight (Monoisotopic Mass): | 666.2219 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available