Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (CDB003173)
Spectrum Details
| CDB ID: | CDB003173 |
|---|---|
| Compound Name: | PS(18:3(6Z,9Z,12Z)/20:0) |
| Derivative IUPAC Name: | (2S)-3-({hydroxy[(2R)-2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)-2-[(trimethylsilyl)amino]propanoic acid |
| Derivative SMILES: | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC |
| Derivative InChIKey: | InChIKey=CYIGNSNZXHYHSQ-QAIMCKSPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C44H80NO10P |
| Molecular Weight (Monoisotopic Mass): | 813.552 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available