Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive (CDB003169)
Spectrum Details
| CDB ID: | CDB003169 |
|---|---|
| Compound Name: | PS(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)) |
| Derivative IUPAC Name: | (2S)-2-[(tert-butyldimethylsilyl)amino]-3-({hydroxy[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid |
| Derivative SMILES: | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O |
| Derivative InChIKey: | InChIKey=JPVONEKHAZIPPW-VRECOUOFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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: | C42H70NO10P |
| Molecular Weight (Monoisotopic Mass): | 779.4737 Da |
| Derivative Type: | TBDMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)
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