Spectrum Details
FooDB ID:FDB004277
Compound Name:Protoporphyrin
Derivative IUPAC Name:Not Available
Derivative SMILES:C=CC1=C(C)C2=NC1=CC1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3N=C(C=C4[NH]C(=C2)C(C=C)=C4C)C(C)=C3CCC(=O)O)[NH]1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00di-6000094000-b9c12952e100c5144cab
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:C37H42N4O4Si
Molecular Weight (Monoisotopic Mass):634.298 Da
Derivative Type:1 TMS
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C=CC1=C(C)C2=NC1=CC1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3N=C(C=C4[NH]C(=C2)C(C=C)=C4C)C(C)=C3CCC(=O)O)[NH]1)
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
  1. 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 ]