Predicted GC-MS Spectrum - GC-MS (TBDMS_4_20) - 70eV, Positive (MMDBc0000017)
Spectrum Details
| MiMe ID: | MMDBc0000017 |
|---|---|
| Compound Name: | Cellobiose |
| Derivative IUPAC Name: | (2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5R,6S)-4,6-bis[(tert-butyldimethylsilyl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}oxane-3,4-diol |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=GGJHAHIIQKLYII-BNVZNSIWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_4_20) - 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: | C12H22O11 |
| Molecular Weight (Monoisotopic Mass): | 342.1162 Da |
| Derivative Type: | TBDMS_4_20 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available