Make a CSV file containing information about your queries.
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This is a collection of predicted m/z and CCS for 6 types of adducts of 1313196 molecules from 5 different sources
Here is a list of all adducts in the collection:
- [M+H]+
- [M+Na]+
- [M-H]-
- [M+K]+
- [M+NH4]+
- [M+Na-2H]-
| Name | Adduct | Structure | m/z | CCS | SMI | Source |
|---|---|---|---|---|---|---|
| Phenylalanine | [M+H]+ | 166.0868 | 135.5 | N[C@@H](CC1=CC=CC=C1)C(O)=O | DrugBank | |
| Phenylalanine | [M+Na]+ | 188.0687 | 144.9 | N[C@@H](CC1=CC=CC=C1)C(O)=O | DrugBank | |
| Phenylalanine | [M-H]- | 164.0712 | 135.8 | N[C@@H](CC1=CC=CC=C1)C(O)=O | DrugBank | |
| Phenylalanine | [M+K]+ | 204.0427 | 144.4 | N[C@@H](CC1=CC=CC=C1)C(O)=O | DrugBank | |
| Phenylalanine | [M+NH4]+ | 183.141 | 143.7 | N[C@@H](CC1=CC=CC=C1)C(O)=O | DrugBank | |
| Biotin | [M+H]+ | 245.096 | 155.9 | [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 | DrugBank | |
| Biotin | [M+Na]+ | 267.0779 | 159.8 | [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 | DrugBank | |
| Biotin | [M-H]- | 243.0803 | 153.1 | [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 | DrugBank | |
| Biotin | [M+K]+ | 283.0519 | 160.2 | [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 | DrugBank | |
| Biotin | [M+NH4]+ | 262.1502 | 161.2 | [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 | DrugBank |