Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive (MMDBc0047056)
Spectrum Details
| MiMe ID: | MMDBc0047056 |
|---|---|
| Compound Name: | PI(12:0/14:1(11Z)) |
| Derivative IUPAC Name: | [(2R)-3-(dodecanoyloxy)-2-[(11Z)-tetradec-11-enoyloxy]propoxy]({[(1S,5R)-2,3,4-trihydroxy-5,6-bis[(trimethylsilyl)oxy]cyclohexyl]oxy})phosphinic acid |
| Derivative SMILES: | CC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=NCKGQDHUEKDZGZ-XVFFAAEDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 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: | C35H65O13P |
| Molecular Weight (Monoisotopic Mass): | 724.4163 Da |
| Derivative Type: | TMS_2_13 |
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 | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References