MSFragment: Molecule Fragmentation for Mass Spec Analysis
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MSFragment
Input Molecule and Fragmentation Patterns
SMILES
Sketch
O=C(CCCC(=O)ON1C(=O)CCC1=O)ON2C(=O)CCC2=O DSG
Fragmentation Patterns
O=[C;!R:1][N:2] O=[C;!R:1][O:2]N [C:1][C:2] [N:1][O:2]
Fragment
Results ( fragments)
