Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive (CDB004872)
Spectrum Details
| CDB ID: | CDB004872 |
|---|---|
| Compound Name: | S-Adenosylhomocysteine |
| Derivative IUPAC Name: | (2S)-2-amino-4-({[(2S,3R,4R,5R)-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]methyl}sulfanyl)butanoic acid |
| Derivative SMILES: | C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=IBJDXRFJHOHIOA-XVZIYINBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 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: | C14H20N6O5S |
| Molecular Weight (Monoisotopic Mass): | 384.1216 Da |
| Derivative Type: | TMS_3_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available