Predicted GC-MS Spectrum - GC-MS (TMS_4_9) - 70eV, Positive (MMDBc0033288)
Spectrum Details
| MiMe ID: | MMDBc0033288 |
|---|---|
| Compound Name: | PI(12:0/0:0) |
| Derivative IUPAC Name: | (2R)-3-[({[(1R,3R)-2,4,5-trihydroxy-3,6-bis[(trimethylsilyl)oxy]cyclohexyl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]-2-[(trimethylsilyl)oxy]propyl dodecanoate |
| Derivative SMILES: | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=BUBPVOVYOHUJCL-QUBUHIMLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_9) - 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: | C21H41O12P |
| Molecular Weight (Monoisotopic Mass): | 516.2336 Da |
| Derivative Type: | TMS_4_9 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References