Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (FDB022173)
Spectrum Details
| FooDB ID: | FDB022173 |
|---|---|
| Compound Name: | Hematoporphyrin IX |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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: | C34H38N4O6 |
| Molecular Weight (Monoisotopic Mass): | 598.2791 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available