Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_1) - 70eV, Positive (HMDB0255845)
Spectrum Details
| HMDB ID: | HMDB0255845 |
|---|---|
| Compound Name: | o-Cresolphthalein complexone |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=CC(C2(C3=CC(C)=C(O[Si](C)(C)C)C(CN(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)=C3)OC(=O)C3=CC=CC=C32)=CC(CN(CC(=O)O)CC(=O)O)=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - o-Cresolphthalein complexone GC-MS (TMS_3_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: | C32H32N2O12 |
| Molecular Weight (Monoisotopic Mass): | 636.1955 Da |
| Derivative Type: | TMS_3_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC(C2(C3=CC(C)=C(O[Si](C)(C)C)C(CN(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)=C3)OC(=O)C3=CC=CC=C32)=CC(CN(CC(=O)O)CC(=O)O)=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available