Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0000772)
Spectrum Details
| MiMe ID: | MMDBc0000772 |
|---|---|
| Compound Name: | Leukotriene B4 |
| Derivative IUPAC Name: | trimethylsilyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[(trimethylsilyl)oxy]icosa-6,8,10,14-tetraenoate |
| Derivative SMILES: | CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=STYNDUCYJLXZLS-DNGMTENVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-01rl-9113530000-205b0d713aeb42a9afc2 |
| 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: | C29H56O4Si3 |
| Molecular Weight (Monoisotopic Mass): | 552.349 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O[Si](C)(C)C)O[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 | 751 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]