Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0032225)
Spectrum Details
| MiMe ID: | MMDBc0032225 |
|---|---|
| Compound Name: | PGP(18:0/15:0) |
| Derivative IUPAC Name: | [(2R)-3-({hydroxy[(2R)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)-2-[(trimethylsilyl)oxy]propoxy]phosphonic acid |
| Derivative SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC |
| Derivative InChIKey: | InChIKey=KHCBUEDSJOXWMQ-XRSDMRJBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C39H78O13P2 |
| Molecular Weight (Monoisotopic Mass): | 816.4918 Da |
| Derivative Type: | TMS_1_1 |
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 | 783 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References