Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0046769)
Spectrum Details
| MiMe ID: | MMDBc0046769 |
|---|---|
| Compound Name: | PG(18:0/20:1(13Z)) |
| Derivative IUPAC Name: | (2R)-1-({[(2S)-2,3-dihydroxypropoxy][(trimethylsilyl)oxy]phosphoryl}oxy)-3-(octadecanoyloxy)propan-2-yl (13Z)-icos-13-enoate |
| Derivative SMILES: | CCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=YYFXZTVRKIZXRA-BJXIIJTHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C44H85O10P |
| Molecular Weight (Monoisotopic Mass): | 804.588 Da |
| Derivative Type: | TMS_1_3 |
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 | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References