Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D4988)
Spectrum Details
| T3DB ID: | T3D4988 |
|---|---|
| Compound Name: | 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) |
| Derivative IUPAC Name: | 6-(diethylamino)-N,N-diethyl-9-(2-{[(trimethylsilyl)oxy]carbonyl}phenyl)-3H-xanthen-3-iminium |
| Derivative SMILES: | CCN(CC)C1=CC=C2C(C3=CC=CC=C3C(=O)O[Si](C)(C)C)=C3C=CC(=[N+](CC)CC)C=C3OC2=C1 |
| Derivative InChIKey: | InChIKey=KXLQHOLYAKGVEI-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-004s-2000910000-f514b6402bfea591b5c4 |
| 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: | C31H39N2O3Si+ |
| Molecular Weight (Monoisotopic Mass): | 515.272 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCN(CC)C1=CC=C2C(C3=CC=CC=C3C(=O)O[Si](C)(C)C)=C3C=CC(=[N+](CC)CC)C=C3OC2=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 752 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 ]