Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive (MMDBc0031967)
Spectrum Details
| MiMe ID: | MMDBc0031967 |
|---|---|
| Compound Name: | 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde |
| Derivative IUPAC Name: | (2E,4Z,6S)-6-[bis(trimethylsilyl)amino]-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid |
| Derivative SMILES: | C[Si](C)(C)N([C@@H](CC(=C/C=O)/C=C(/O)C(=O)O)C(=O)O)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=SFUWGFDHWFORLN-TUHDSVSTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 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: | C9H11NO6 |
| Molecular Weight (Monoisotopic Mass): | 229.0586 Da |
| Derivative Type: | TMS_2_7 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References