Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive (CDB005204)
Spectrum Details
| CDB ID: | CDB005204 |
|---|---|
| Compound Name: | Inositol 1,3,4,5,6-pentakisphosphate |
| Derivative IUPAC Name: | {[(1S,2r,3R,4S,5r,6R)-2-({[(tert-butyldimethylsilyl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=VMYJNKAWDKMUJV-IFLFJRTASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 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: | TBDMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available