Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive (CDB004830)
Spectrum Details
| CDB ID: | CDB004830 |
|---|---|
| Compound Name: | Riboflavin |
| Derivative IUPAC Name: | 10-[(2S,3S,4R)-2,4-dihydroxy-3,5-bis[(trimethylsilyl)oxy]pentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione |
| Derivative SMILES: | CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N2 |
| Derivative InChIKey: | InChIKey=WIJJCFRTJGDBNC-NSHGMRRFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 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: | C17H20N4O6 |
| Molecular Weight (Monoisotopic Mass): | 376.1383 Da |
| Derivative Type: | TMS_2_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available