Predicted GC-MS Spectrum - GC-MS (TBDMS_4_6) - 70eV, Positive (CDB004884)
Spectrum Details
| CDB ID: | CDB004884 |
|---|---|
| Compound Name: | Trehalose 6-phosphate |
| Derivative IUPAC Name: | {[(2R,3S,4S,5R,6R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-6-{[(2R,3R,4S,5S,6R)-3-[(tert-butyldimethylsilyl)oxy]-6-{[(tert-butyldimethylsilyl)oxy]methyl}-4,5-dihydroxyoxan-2-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}phosphonic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)(O)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=CCIDMZMGKOIUFK-INDKDWIBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_4_6) - 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: | C12H23O14P |
| Molecular Weight (Monoisotopic Mass): | 422.0825 Da |
| Derivative Type: | TBDMS_4_6 |
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]2O[C@H](COP(=O)(O)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 | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available