provide example for negative ionization mode

cpanse / uvpd

Ultra HRMS in combination with UVPD fragmentation for enhanced structural identification of organic micropollutants

https://doi.org/10.3390/molecules25184189

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provide example for negative ionization mode #15

Open cpanse opened 4 years ago

cpanse commented 4 years ago

https://github.com/cpanse/uvpd/blob/bf4327abd770ebfaa19c1fc23e75451271bc7ee6/R/uvpd.R#L46

andreamizzi commented 4 years ago

neg ion SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl CC1=C(OCC(O)=O)C=CC(Cl)=C1 CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1 OC(=O)C1=CC=C(Cl)C=C1 OC[C@H]1OC@H C@H C@@H[C@H]1Cl