Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (CDB004795)
Spectrum Details
| CDB ID: | CDB004795 |
|---|---|
| Compound Name: | cis-Aconitic acid |
| Derivative IUPAC Name: | (3Z)-5-oxo-5-[(trimethylsilyl)oxy]-3-{[(trimethylsilyl)oxy]carbonyl}pent-3-enoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)/C=C(/CC(=O)O)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=IDJPRIYQFSXLEB-HJWRWDBZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C6H6O6 |
| Molecular Weight (Monoisotopic Mass): | 174.0164 Da |
| Derivative Type: | TMS_2_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)/C=C(/CC(=O)O)C(=O)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 741 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available