Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_9) - 70eV, Positive (HMDB0000789)
Spectrum Details
HMDB ID: | HMDB0000789 |
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Compound Name: | Pentacarboxylporphyrin I |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_9) - 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 |
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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: | C37H38N4O10 |
Molecular Weight (Monoisotopic Mass): | 698.2588 Da |
Derivative Type: | TMS_2_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O[Si](C)(C)C)=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 742 Bytes |
mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available