Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0032410)
Spectrum Details
| MiMe ID: | MMDBc0032410 |
|---|---|
| Compound Name: | PGP(16:1(9Z)/14:0(3-OH)) |
| Derivative IUPAC Name: | [(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(trimethylsilyl)oxy]phosphinic acid |
| Derivative SMILES: | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)O[Si](C)(C)C)OC(=O)CC(O)CCCCCCCCCCC |
| Derivative InChIKey: | InChIKey=BJAQKHANGJMIPA-JOZHDONVSA-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: | C36H70O14P2 |
| Molecular Weight (Monoisotopic Mass): | 788.4241 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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References