Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (CDB005178)
Spectrum Details
| CDB ID: | CDB005178 |
|---|---|
| Compound Name: | (S)-Abscisic acid |
| Derivative IUPAC Name: | trimethylsilyl (2E,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxo-1-[(trimethylsilyl)oxy]cyclohex-2-en-1-yl]penta-2,4-dienoate |
| Derivative SMILES: | CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=LLEGQBUMNMDBOT-SIKUKAHBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0096-7139000000-5edf01db0ed23b0bca61 |
| 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: | C21H36O4Si2 |
| Molecular Weight (Monoisotopic Mass): | 408.215 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)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 | 747 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]