Predicted GC-MS Spectrum - GC-MS (TMS_4_3) - 70eV, Positive (MMDBc0030070)
Spectrum Details
| MiMe ID: | MMDBc0030070 |
|---|---|
| Compound Name: | Inositol 1,2,3,5,6-pentakisphosphate |
| Derivative IUPAC Name: | {[(1R,3S,4S,6S)-3-({bis[(trimethylsilyl)oxy]phosphoryl}oxy)-6-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)-4,5-bis(phosphonooxy)-2-[(trimethylsilyl)oxy]cyclohexyl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)OC1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=QTNLNZOLKWUEFM-KIJWCHNMSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_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: | C6H17O21P5 |
| Molecular Weight (Monoisotopic Mass): | 579.895 Da |
| Derivative Type: | TMS_4_3 |
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 | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References