Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB005229)
Spectrum Details
| CDB ID: | CDB005229 |
|---|---|
| Compound Name: | Pyrophaeophorbide a |
| Derivative IUPAC Name: | trimethylsilyl 3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoate |
| Derivative SMILES: | C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C |
| Derivative InChIKey: | InChIKey=HXQPVUUZAOPUCO-UROSCOQJNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-009f-9000570000-c9ded06c8c7d68def0f6 |
| 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: | C36H42N4O3Si |
| Molecular Weight (Monoisotopic Mass): | 606.303 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]