Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive (MMDBc0047789)
Spectrum Details
| MiMe ID: | MMDBc0047789 |
|---|---|
| Compound Name: | Phosphatidylinositol-3,4,5-trisphosphate |
| Derivative IUPAC Name: | {[(1R,2S,3S,4R,5S,6R)-4-({[2,2-bis(acetyloxy)ethoxy](hydroxy)phosphoryl}oxy)-3-hydroxy-2-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)-6-(phosphonooxy)-5-[(trimethylsilyl)oxy]cyclohexyl]oxy}phosphonic acid |
| Derivative SMILES: | CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O |
| Derivative InChIKey: | InChIKey=KEVUTWCCKAMTQP-SUMCQTLJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 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: | C12H24O22P4 |
| Molecular Weight (Monoisotopic Mass): | 643.971 Da |
| Derivative Type: | TMS_2_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available