Predicted GC-MS Spectrum - Heme GC-MS (TMS_2_1) - 70eV, Positive (HMDB0003178)
Spectrum Details
| HMDB ID: | HMDB0003178 |
|---|---|
| Compound Name: | Heme |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O[Si](C)(C)C)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O[Si](C)(C)C)C3=C6 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Heme GC-MS (TMS_2_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: | C34H32FeN4O4 |
| Molecular Weight (Monoisotopic Mass): | 616.1773 Da |
| Derivative Type: | TMS_2_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O[Si](C)(C)C)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O[Si](C)(C)C)C3=C6)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available