Predicted GC-MS Spectrum - GC-MS (TMS_5_135) - 70eV, Positive (MMDBc0047876)
Spectrum Details
| MiMe ID: | MMDBc0047876 |
|---|---|
| Compound Name: | 1,3-beta-D-Glucan |
| Derivative IUPAC Name: | (2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[(trimethylsilyl)oxy]oxan-2-yl]oxy}-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3,5,6-tris[(trimethylsilyl)oxy]oxan-4-yl]oxy}oxane-3,5-diol |
| Derivative SMILES: | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H]3O[Si](C)(C)C)O[C@H](CO)[C@H]2O)O[C@@H]1CO |
| Derivative InChIKey: | InChIKey=CNMURNQLMMMXSA-WJJCPIMFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_135) - 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: | C18H32O16 |
| Molecular Weight (Monoisotopic Mass): | 504.169 Da |
| Derivative Type: | TMS_5_135 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References