Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0032055)
Spectrum Details
| MiMe ID: | MMDBc0032055 |
|---|---|
| Compound Name: | PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)) |
| Derivative IUPAC Name: | (2R)-3-{[(2-aminoethoxy)[(trimethylsilyl)oxy]phosphoryl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
| Derivative SMILES: | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| Derivative InChIKey: | InChIKey=ASLFJRCRJVODOR-UQPCZJDCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C45H76NO8P |
| Molecular Weight (Monoisotopic Mass): | 789.5309 Da |
| Derivative Type: | TMS_1_1 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References