Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (T3D4440)
Spectrum Details
| T3DB ID: | T3D4440 |
|---|---|
| Compound Name: | Protoporphyrin IX |
| Derivative IUPAC Name: | 3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-23-(trimethylsilyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid |
| Derivative SMILES: | C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)N3[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=JQEHFXUXPHTLRQ-CHWCTVNISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C34H34N4O4 |
| Molecular Weight (Monoisotopic Mass): | 562.258 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)N3[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available