Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_16) - 70eV, Positive (HMDB0000789)
Spectrum Details
| HMDB ID: | HMDB0000789 |
|---|---|
| Compound Name: | Pentacarboxylporphyrin I |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O)=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_16) - 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: | C37H38N4O10 |
| Molecular Weight (Monoisotopic Mass): | 698.2588 Da |
| Derivative Type: | TMS_2_16 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O)=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 |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available