Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive (MMDBc0000021)
Spectrum Details
| MiMe ID: | MMDBc0000021 |
|---|---|
| Compound Name: | cis-Aconitic acid |
| Derivative IUPAC Name: | (2Z)-3-{[(tert-butyldimethylsilyl)oxy]carbonyl}pent-2-enedioic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)/C(=C\C(=O)O)CC(=O)O |
| Derivative InChIKey: | InChIKey=RMDYICQCFVTPGA-VURMDHGXSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_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: | TBDMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)/C(=C\C(=O)O)CC(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available