Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive (T3D4455)
Spectrum Details
| T3DB ID: | T3D4455 |
|---|---|
| Compound Name: | S-Adenosylhomocysteine |
| Derivative IUPAC Name: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-{6-[bis(trimethylsilyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid |
| Derivative SMILES: | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=IHNUCLTYZXJWJE-BPAMBQHCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 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_2_12 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[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 | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available