Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive (CDB005145)
Spectrum Details
| CDB ID: | CDB005145 |
|---|---|
| Compound Name: | 2-Oxo-3-phenylpropanoic acid (Mixture oxo and keto) |
| Derivative IUPAC Name: | tert-butyldimethylsilyl 2-oxo-3-phenylpropanoate |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC1=CC=CC=C1 |
| Derivative InChIKey: | InChIKey=QFDIYUATKSSOLN-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 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: | C9H8O3 |
| Molecular Weight (Monoisotopic Mass): | 164.0473 Da |
| Derivative Type: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC1=CC=CC=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 742 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available