Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (MMDBc0030009)
Spectrum Details
| MiMe ID: | MMDBc0030009 |
|---|---|
| Compound Name: | 3'-Phosphoadenylylselenate |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[(tert-butyldimethylsilyl)oxy](selenonooxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O |
| Derivative InChIKey: | InChIKey=BCYMADAAUUPDIG-SMUXNDDWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 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: | C10H15N5O13P2Se |
| Molecular Weight (Monoisotopic Mass): | 554.9307 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available