Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (1 TMS) - 70eV, Positive (HMDB0143638)
Spectrum Details
| HMDB ID: | HMDB0143638 |
|---|---|
| Compound Name: | 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CN(C)CCOC1=CC=C(C(=C(CCCl)C2=CC=CC=C2)C2=CC=C(O[Si](C)(C)C)C=C2)C=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0a4i-9002400000-293a13d1fc193cd5de36 |
| 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: | C29H36ClNO2Si |
| Molecular Weight (Monoisotopic Mass): | 493.22 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CN(C)CCOC1=CC=C(C(=C(CCCl)C2=CC=CC=C2)C2=CC=C(O[Si](C)(C)C)C=C2)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 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 ]