Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive (CDB005087)
Spectrum Details
CDB ID: | CDB005087 |
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Compound Name: | NADH |
Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4R,5R)-3-hydroxy-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid |
Derivative SMILES: | C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CCC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=IDZZCQHTPQQCIS-FQJFIFGNSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 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 |
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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: | C21H29N7O14P2 |
Molecular Weight (Monoisotopic Mass): | 665.1248 Da |
Derivative Type: | TMS_2_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CCC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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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