Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive (CDB004845)
Spectrum Details
| CDB ID: | CDB004845 |
|---|---|
| Compound Name: | 2-Isopropylmalic acid |
| Derivative IUPAC Name: | (3S)-3-[(tert-butyldimethylsilyl)oxy]-3-{[(tert-butyldimethylsilyl)oxy]carbonyl}-4-methylpentanoic acid |
| Derivative SMILES: | CC(C)[C@](CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=OPWXTPYLZGJGBZ-IBGZPJMESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_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: | C7H12O5 |
| Molecular Weight (Monoisotopic Mass): | 176.0685 Da |
| Derivative Type: | TBDMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)[C@](CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available