Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0056403)
Spectrum Details
| MiMe ID: | MMDBc0056403 |
|---|---|
| Compound Name: | PG(18:0/16:1(9Z)) |
| Derivative IUPAC Name: | [(2S)-2,3-bis[(trimethylsilyl)oxy]propoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid |
| Derivative SMILES: | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=XQDMQRDZQWMATE-RNWXPZHNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C40H77O10P |
| Molecular Weight (Monoisotopic Mass): | 748.5254 Da |
| Derivative Type: | TMS_2_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available