Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0047153)
Spectrum Details
| MiMe ID: | MMDBc0047153 |
|---|---|
| Compound Name: | PI(16:1(11Z)/16:1(9Z)) |
| Derivative IUPAC Name: | [(2R)-3-[(11Z)-hexadec-11-enoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy]({[(1R,3R)-2,3,4,5-tetrahydroxy-6-[(trimethylsilyl)oxy]cyclohexyl]oxy})phosphinic acid |
| Derivative SMILES: | CCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCC |
| Derivative InChIKey: | InChIKey=QAFZRURXKDMFSE-QATHIFPPSA-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: | C41H75O13P |
| Molecular Weight (Monoisotopic Mass): | 806.4945 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 | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References