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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available