Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive (MMDBc0054661)
Spectrum Details
| MiMe ID: | MMDBc0054661 |
|---|---|
| Compound Name: | S-inosyl-L-homocysteine |
| Derivative IUPAC Name: | (2S)-2-[bis(trimethylsilyl)amino]-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-{6-[(trimethylsilyl)oxy]-9H-purin-9-yl}oxolan-2-yl]methyl}sulfanyl)butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=RZFUHCREFZSHLG-XVZIYINBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 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: | C14H19N5O6S |
| Molecular Weight (Monoisotopic Mass): | 385.1056 Da |
| Derivative Type: | TMS_3_7 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References