Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0000328)
Spectrum Details
| MiMe ID: | MMDBc0000328 |
|---|---|
| Compound Name: | Bilirubin |
| Derivative IUPAC Name: | 3-(5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-2-[(5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-3-{3-oxo-3-[(trimethylsilyl)oxy]propyl}-1H-pyrrol-2-yl)methyl]-4-methyl-1-(trimethylsilyl)-1H-pyrrol-3-yl)propanoic acid |
| Derivative SMILES: | C=CC1=C(C)/C(=C/C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O |
| Derivative InChIKey: | InChIKey=DUGLGXRBQCRCPJ-HWADXWHISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C33H36N4O6 |
| Molecular Weight (Monoisotopic Mass): | 584.2635 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=CC1=C(C)/C(=C/C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available