Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0000430)
Spectrum Details
| MiMe ID: | MMDBc0000430 |
|---|---|
| Compound Name: | D-Urobilin |
| Derivative IUPAC Name: | 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-({5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-3-{3-oxo-3-[(trimethylsilyl)oxy]propyl}-1H-pyrrol-2-yl}methylidene)-4-methyl-2H-pyrrol-3-yl]propanoic acid |
| Derivative SMILES: | C=CC1=C(C)C(CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)C(CCC(=O)O)=C2C)NC1=O |
| Derivative InChIKey: | InChIKey=GZMSAYYZQZDKAV-MNBJERMJNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00di-4400039000-97cf9b2d25461b5a17b8 |
| 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: | C36H48N4O6Si |
| Molecular Weight (Monoisotopic Mass): | 660.334 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C=CC1=C(C)C(CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)C(CCC(=O)O)=C2C)NC1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 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 ]