Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (MMDBc0010880)
Spectrum Details
| MiMe ID: | MMDBc0010880 |
|---|---|
| Compound Name: | Urocanic acid |
| Derivative IUPAC Name: | (2E)-3-[1-(tert-butyldimethylsilyl)-1H-imidazol-4-yl]prop-2-enoic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)N1C=NC(/C=C/C(=O)O)=C1 |
| Derivative InChIKey: | InChIKey=CFWMQTBPVLBJOI-VOTSOKGWSA-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: | C6H6N2O2 |
| Molecular Weight (Monoisotopic Mass): | 138.0429 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N1C=NC(/C=C/C(=O)O)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available