Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000346)
Spectrum Details
| CDB ID: | CDB000346 |
|---|---|
| Compound Name: | Xanthophyll |
| Derivative IUPAC Name: | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4R)-2,6,6-trimethyl-4-[(trimethylsilyl)oxy]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol |
| Derivative SMILES: | CC1=C[C@H](O[Si](C)(C)C)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C |
| Derivative InChIKey: | InChIKey=UALBSSCHHUMOHN-NJAKMCLOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 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: | C43H64O2Si |
| Molecular Weight (Monoisotopic Mass): | 640.468 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C[C@H](O[Si](C)(C)C)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available