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Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (T3D4817)
Spectrum Details
T3DB ID: | T3D4817 |
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Compound Name: | Riboflavin |
Derivative IUPAC Name: | 10-[(2S,3S,4R)-3,5-dihydroxy-2,4-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[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N2 |
Derivative InChIKey: | InChIKey=IACYCHHVPOJEKD-NSHGMRRFSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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 |
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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_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N2)
Documentation
Document Description | Download | File Size |
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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