Table 3.
Summary of findings for suspect screening of aquaculture samples
| Initial Finding | TraceFinder (TF) | Compound Discoverer (CD) | Follow-up with Authentic Standard | Certainty | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound | Sample |
Find with
In-house DB1 (Number of fragments) |
Find with
Vendor DB2 (Number of fragments) |
Match
In-house Mass List1 (Δ ppm) |
Match
Vendor Mass List2 (Δ ppm) |
Ratio
Sample/ Matrix Spike3 |
Match mzCloud (Match Score) |
Match
Ret Time (Δ min) |
Match MS2
# Productions |
Estimated
Amount (ng/g) |
Confidence
Level |
| Boscalid 100 ng/g | Fortified Shrimp | YES (1) | YES (4) | YES (0.69) | YES (0.69) | 1521 | YES (84) | YES (0) | YES (3-4) | > 90% recovery 4 | Confirmed |
| Boscalid 10 ng/g | Fortified Shrimp | YES (1) | YES (4) | YES (0.54) | YES (0.54) | 188 | YES (60.6) | ||||
| Buprofezin | River Barb | NI | YES (4) | NI | YES (−0.31) | 28 | YES (41.7) | YES (0.03) | YES (4) | 1-2 ng/g5 | Confirmed |
| Levamisole | Eel | YES (2) | YES (4)6 | YES (1.12) | YES (1.12)6 | 46 | NO7 | YES (0.05) | YES (1-2) | 3 ng/g5 | Confirmed |
| Antipyrene | Shrimp | NI | YES (3-4) | NI | YES (0.33) | 21 | Yes 8 (42.7) | YES (0.04) | Weak ions not observed | < 2 ng/g4 | Uncertain |
| Ricinine | Eel | NI | YES (5) | NI | YES (−0.11) | 30 | YES (35.1) | YES (0.11) | Partial (1) | < 4 ng/g4 | Uncertain |
| Ricinine | River Barb | NI | YES (5) | NI | YES (0.37) | 16 | NO | (0.02) | Partial (1) | < 1 ng/g4 | Uncertain |
| Citrinine | Tilapia9 | NI | YES (1) | NI | YES (0.33) | 50 | YES (35.4) | NO (4.2) | NO | NA | Ruled out |
| Decarboxyl Ofloxacin | Eel | YES (0) | NI | YES (−1.36) | NI | 14 | YES (42.2) | NO (3.1) | 1 common (later RT) | NA | Ruled out |
Compound database generated in-house. Majority of entries include experimental retention times and product ions which are used for TF (data shown in blue), but not CD (data shown in gold)
Thermo Environmental Food Safety compound database. Product ions are used for TF (data shown in blue), but not CD (data shown in gold)
Area ratio of compound in sample compared to corresponding matrix (i.e., shrimp, eel) spiked with validated compounds mix (Table 1S)
Amount estimated by comparing to solvent standard of authentic compound
Amount estimated by comparing to matrix spike using authentic compound (spiked shrimp for buprofezin, eel for levamisole)
Found in Thermo EFS database/mass list as “tetramisole”
mzCloud did match eel sample fortified with 10 ng/g of levamisole (41.8 quality match)
Found in mzCloud as “phenazone”
Citrinine was flagged in many samples, this tilapia sample was investigated as an example