Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_6) - 70eV, Positive (HMDB0001956)
Spectrum Details
| HMDB ID: | HMDB0001956 |
|---|---|
| Compound Name: | Heptacarboxylporphyrin III |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(CCC(=O)O)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3CC(=O)O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_6) - 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: | C40H40N4O14 |
| Molecular Weight (Monoisotopic Mass): | 800.2541 Da |
| Derivative Type: | TMS_1_6 |
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)=C(C=C5N=C(C=C1[NH]2)C(CCC(=O)O)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3CC(=O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 739 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available