Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0029561)
Spectrum Details
| MiMe ID: | MMDBc0029561 |
|---|---|
| Compound Name: | 4-Phosphopantothenoylcysteine |
| Derivative IUPAC Name: | [(3R)-2,2-dimethyl-3-[(2-{[(2R)-1-oxo-3-sulfanyl-1-[(trimethylsilyl)oxy]propan-2-yl]carbamoyl}ethyl)carbamoyl]-3-[(trimethylsilyl)oxy]propoxy]phosphonic acid |
| Derivative SMILES: | CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=MBQUOHBHQLYOGZ-ZFWWWQNUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00dj-9320110000-ce6b2ea6ec578a33da61 |
| 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: | C18H39N2O9PSSi2 |
| Molecular Weight (Monoisotopic Mass): | 546.165 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 749 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 ]