Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive ()
Spectrum Details
| T3DB ID: | Not Available |
|---|---|
| Compound Name: | Not Available |
| Derivative IUPAC Name: | 17,18-dichloro-3-ethyl-6-(hydroxymethyl)-9-phenyl-13-{[(trimethylsilyl)oxy]methyl}-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone |
| Derivative SMILES: | CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O |
| Derivative InChIKey: | InChIKey=AHENDMIGVSABLG-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0229-9200011000-e09fa16eb7d0721f1338 |
| 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: | C27H39Cl2N5O7Si |
| Molecular Weight (Monoisotopic Mass): | 643.2 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO[Si](C)(C)C)NC(=O)CC(C2=CC=CC=C2)NC(=O)C(CO)NC1=O)
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 | 4.64 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 ]