Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_5) - 70eV, Positive (HMDB0000743)
Spectrum Details
| HMDB ID: | HMDB0000743 |
|---|---|
| Compound Name: | Hexacarboxylporphyrin I |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5CC(=O)O)C(CCC(=O)O)=C4CC(=O)O[Si](C)(C)C)[NH]3 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_5) - 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: | C38H38N4O12 |
| Molecular Weight (Monoisotopic Mass): | 742.2486 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5CC(=O)O)C(CCC(=O)O)=C4CC(=O)O[Si](C)(C)C)[NH]3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 741 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available