Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (CHEM029107)
Spectrum Details
chemdb ID: | CHEM029107 |
---|---|
Compound Name: | 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
Splash Key: | splash10-002f-6569300000-7a02599e6372add1036d |
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: | C21H36N2O5Si2 |
Molecular Weight (Monoisotopic Mass): | 452.216 Da |
Molecular Weight (Avergae Mass): | 452.7 Da |
Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1CCC/[N+]1=C\C=C\C(=C/N1CCCC1C(=O)[O-])O[Si](C)(C)C)
Documentation
Document Description | Download |
---|---|
List of m/z values for the spectrum | Download file |
Generated list of m/z values for the spectrum | Download file |
mzML formatted file | Download file |
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 ]