Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0024551)
Spectrum Details
| MiMe ID: | MMDBc0024551 |
|---|---|
| Compound Name: | Streptomycin |
| Derivative IUPAC Name: | N-[(1S,2R,3R,4S,5R,6R)-3-carbamimidamido-6-{[(2R,3R,4R,5S)-4-formyl-4-hydroxy-3-{[(2S,3S,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine |
| Derivative SMILES: | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=FBEGAMYMIRTYTK-SQCSWUKUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00di-6932027000-4328f33834faafd2eb44 |
| 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: | C24H47N7O12Si |
| Molecular Weight (Monoisotopic Mass): | 653.305 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 742 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 742 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 ]