Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive (MMDBc0031368)
Spectrum Details
| MiMe ID: | MMDBc0031368 |
|---|---|
| Compound Name: | PS(14:0(3-OH)/12:0(3-OH)) |
| Derivative IUPAC Name: | (2R)-3-({[(2S)-2-amino-3-oxo-3-[(trimethylsilyl)oxy]propoxy][(trimethylsilyl)oxy]phosphoryl}oxy)-2-({3-[(trimethylsilyl)oxy]dodecanoyl}oxy)propyl 3-hydroxytetradecanoate |
| Derivative SMILES: | CCCCCCCCCCCC(O)CC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CCCCCCCCC)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=NCLVRSOSKAMJDW-SAUGEEKLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 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: | C32H62NO12P |
| Molecular Weight (Monoisotopic Mass): | 683.401 Da |
| Derivative Type: | TMS_3_8 |
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 | 769 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References