Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (MMDBc0000006)
Spectrum Details
MiMe ID: | MMDBc0000006 |
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Compound Name: | Biotin |
Derivative IUPAC Name: | 5-[(3aS,4S,6aR)-3-(tert-butyldimethylsilyl)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
Derivative SMILES: | CC(C)(C)[Si](C)(C)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21 |
Derivative InChIKey: | InChIKey=VPMYBKFDFSGOHY-OBJOEFQTSA-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 |
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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: | C10H16N2O3S |
Molecular Weight (Monoisotopic Mass): | 244.0882 Da |
Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21)
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 | 4.67 KB |
References
Not Available