Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (CDB003165)
Spectrum Details
| CDB ID: | CDB003165 |
|---|---|
| Compound Name: | PS(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) |
| Derivative IUPAC Name: | (2S)-2-amino-3-({[(2R)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy][(trimethylsilyl)oxy]phosphoryl}oxy)propanoic acid |
| Derivative SMILES: | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O)O[Si](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
| Derivative InChIKey: | InChIKey=DILVZKXHCTXXOV-ATPJMETKSA-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: | C42H70NO10P |
| Molecular Weight (Monoisotopic Mass): | 779.4737 Da |
| Derivative Type: | TMS_1_2 |
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)(OC[C@H](N)C(=O)O)O[Si](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 742 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available