Predicted GC-MS Spectrum - GC-MS (TBDMS_5_2) - 70eV, Positive (CDB004821)
Spectrum Details
| CDB ID: | CDB004821 |
|---|---|
| Compound Name: | myo-Inositol 1-phosphate |
| Derivative IUPAC Name: | [(tert-butyldimethylsilyl)oxy]({[(1S,2R,3R,4S,5R,6R)-2,3,4,5-tetrakis[(tert-butyldimethylsilyl)oxy]-6-hydroxycyclohexyl]oxy})phosphinic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=YIQJQGQIOMWDSE-IFZIZQFBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_5_2) - 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: | C6H13O9P |
| Molecular Weight (Monoisotopic Mass): | 260.0297 Da |
| Derivative Type: | TBDMS_5_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)
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