Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive (MMDBc0031374)
Spectrum Details
| MiMe ID: | MMDBc0031374 |
|---|---|
| Compound Name: | PS(14:0(3-OH)/16:1(9Z)) |
| Derivative IUPAC Name: | (2S)-2-[bis(trimethylsilyl)amino]-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid |
| Derivative SMILES: | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC(O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=YSCUUWIHEQWLEO-YPDQJLBPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 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: | C36H68NO11P |
| Molecular Weight (Monoisotopic Mass): | 721.453 Da |
| Derivative Type: | TMS_2_7 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References