Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0032360)
Spectrum Details
| MiMe ID: | MMDBc0032360 |
|---|---|
| Compound Name: | PGP(12:0(3-OH)/19:iso) |
| Derivative IUPAC Name: | [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-({3-[(trimethylsilyl)oxy]dodecanoyl}oxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid |
| Derivative SMILES: | CCCCCCCCCC(CC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=OFQUCMRTKSLIAR-SCYKOGTMSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C37H74O14P2 |
| Molecular Weight (Monoisotopic Mass): | 804.4554 Da |
| Derivative Type: | TMS_1_2 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References