Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_1) - 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[Si](C)(C)C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3CC(=O)O |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_1) - 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_1 |
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[Si](C)(C)C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3CC(=O)O)
Documentation
Document Description | Download | File Size |
---|---|---|
List of m/z values for the spectrum (TXT) | Download file | 743 Bytes |
mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available