Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0033510)
Spectrum Details
| MiMe ID: | MMDBc0033510 |
|---|---|
| Compound Name: | 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid |
| Derivative IUPAC Name: | trimethylsilyl 1-{3-oxo-3-[(trimethylsilyl)oxy]propyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CCC1NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C21 |
| Derivative InChIKey: | InChIKey=YRMJEPDMQJBROY-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-01bi-9427100000-83bbdc724a92bedb9dd9 |
| 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: | C21H32N2O4Si2 |
| Molecular Weight (Monoisotopic Mass): | 432.19 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CCC1NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C21)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 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 ]