Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000334)
Spectrum Details
| CDB ID: | CDB000334 |
|---|---|
| Compound Name: | Apigenin-7-o-p-coumarylglucoside |
| Derivative IUPAC Name: | [(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(trimethylsilyl)oxy]oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](COC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=HIDYGKCWTGBBRG-GXSGWABMSA-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: | C33H34O12Si |
| Molecular Weight (Monoisotopic Mass): | 650.182 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](COC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available