Table 5 Spiked compounds and their annotation rankings obtained with the demonstrated suspect screening workflow
Spiked compound | Spike concentration (µg/l) | Retention timea (min) | m/za | Compound rank | Formula rank |
|---|---|---|---|---|---|
(4/5)-Methylbenzotriazoleb | 1 | 10.0/10.1 | 134.0709 | 2/4 | 1 |
Aniline | 1 | – | – | – | – |
Barbital | 10 | 2.3 | 185.0918 | 1 | 1 |
Benzotriazole | 1 | 8.0 | 120.0553 | 1 | 1 |
Carbamazepine | 1 | 13.3 | 237.1018 | 1 | 2 |
Carbendazim | 1 | 6.3 | 192.0764 | 1 | 1 |
Dimethomorphc | 1 | 16.2/16.6 | 388.1303 | 1/1 | 25/21 |
Gabapentin | 1 | 6.4 | 172.1328 | 1 | 1 |
Hexamethylenetetramine | 3 | 2.1 | 141.1132 | 1 | 1 |
Melaminec | 3 | 2.1/2.3 | 127.0724 | 1/1 | 1/1 |
Metformin | 5 | 2.2 | 130.1084 | 1 | 1 |
Propranolol | 1 | 11.8 | 260.1640 | 1 | 1 |
Terbuthylazine | 1 | 16.9 | 230.1163 | 1 | 2 |
Tetraglyme | 3 | 7.8 | 223.1536 | 1 | 1 |
Tiamulin | 1 | 13.8 | 494.3290 | 1 | 3 |
Tramadol | 1 | 9.4 | 264.1953 | 1 | 1 |
Triphenylphosphine oxide | 1 | 15.4 | 279.0928 | 1 | 2 |