Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0046111)
Spectrum Details
| MiMe ID: | MMDBc0046111 |
|---|---|
| Compound Name: | PGP(15:1(9Z)/18:1(11Z)) |
| Derivative IUPAC Name: | [(2S)-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-pentadec-9-enoyloxy]propoxy]phosphoryl}oxy)-2-[(trimethylsilyl)oxy]propoxy]phosphonic acid |
| Derivative SMILES: | CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCC |
| Derivative InChIKey: | InChIKey=PNNBEDBJTLGWQF-HDSKUNPWSA-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: | C39H74O13P2 |
| Molecular Weight (Monoisotopic Mass): | 812.4605 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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References