Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0033304)
Spectrum Details
| MiMe ID: | MMDBc0033304 |
|---|---|
| Compound Name: | PI(16:0/16:0) |
| Derivative IUPAC Name: | [(2R)-2,3-bis(hexadecanoyloxy)propoxy]({[(1R,3R)-2,3,4,6-tetrahydroxy-5-[(trimethylsilyl)oxy]cyclohexyl]oxy})phosphinic acid |
| Derivative SMILES: | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC |
| Derivative InChIKey: | InChIKey=IRVZSJYNYDEQQQ-BBLOCOFSSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C41H79O13P |
| Molecular Weight (Monoisotopic Mass): | 810.5258 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available