Table 1.
Retention times (tR) and optimized MRM conditions used for HPLC-MS/MS analysis of psychoactive substances in wastewater samples.
| Compound | Abbreviation | tR (min) | Molecular mass (Da) | DP (V) | MRM1a (Quantifier) | CE 1 (V) | CXP 1 (V) | MRM2b (Qualifier) | CE 2 (V) | CXP 2 (V) | MRM ratioc (MRM1/MRM2) |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-acetylmorphine | 6-AM | 10.80 | 327.4 | 110 | 328.2 → 165.1 | 55 | 30 | 328.2 → 211.1 | 38 | 12 | 1.1 |
| 6-acetylmorphine -D3 | 6-AM-D3 | 10.80 | 330.4 | 71 | 331.2 → 211.2 | 37 | 40 | 331.2 → 271.2 | 37 | 45 | 3.1 |
| Amphetamine | AMPH | 9.10 | 135.2 | 30 | 136.1 → 91.1 | 26 | 16 | 136.1 → 119.1 | 9.0 | 11 | 3.9 |
| Amphetamine-D6 | AMPH-D6 | 8.85 | 141.2 | 51 | 142.1 → 93.1 | 23 | 16 | 142.1 → 125.1 | 14 | 12 | 1.5 |
| Benzoylecgonine | BEC | 11.50 | 289.3 | 75 | 290.1 → 168.1 | 29 | 16 | 290.1 → 105.1 | 45 | 19 | 2.3 |
| Benzoylecgonine-D3 | BEC-D3 | 11.50 | 292.3 | 81 | 293.1 → 171.1 | 30 | 16 | 293.1 → 105.1 | 53 | 10 | 8.3 |
| Ketamine | KET | 11.30 | 237.7 | 64 | 238.1 → 125.1 | 49 | 21 | 238.1 → 179.2 | 26 | 16 | 2.6 |
| Ketamine-D4 | KET-D4 | 11.30 | 241.7 | 61 | 242.1 → 211.2 | 24 | 11 | 242.1 → 224.1 | 25 | 21 | 1.0 |
| Mephedrone | MEPH | 11.00 | 177.2 | 61 | 178.2 → 145.1 | 30 | 25 | 178.2 → 144.1 | 39 | 23 | 2.0 |
| Mephedrone- D3 | MEPH-D3 | 11.00 | 180.2 | 61 | 181.2 → 148.2 | 30 | 25 | 181.2 → 163.2 | 20 | 16 | 1.9 |
| Methamphetamine | METH | 10.40 | 149.2 | 31 | 150.1 → 91.1 | 29 | 16 | 150.1 → 119.1 | 17 | 10 | 2.6 |
| Methamphetamine-D5 | METH-D5 | 10.40 | 154.2 | 50 | 155.1 → 121.1 | 16 | 16 | 155.1 → 92.1 | 28 | 12 | 1.0 |
| 3.4-methylenedioxyamphetamine | MDA | 10.50 | 179.2 | 28 | 180.2 → 105.1 | 32 | 18 | 180.2 → 135.1 | 27 | 12 | 1.7 |
| 3.4-methylenedioxyamphetamine-D5 | MDA-D5 | 10.50 | 184.3 | 51 | 185.2 → 168.1 | 17 | 16 | 185.2 → 110.1 | 33 | 10 | 4.2 |
| 3.4-methylenedioxy-methamphetamine | MDMA | 10.80 | 193.2 | 55 | 194.1 → 163.1 | 18 | 14 | 194.1 → 105.1 | 37 | 9.0 | 2.4 |
| 3.4-methylenedioxy-methamphetamine-D5 | MDMA-D5 | 10.80 | 198.2 | 70 | 199.1 → 165.1 | 19 | 14 | 199.1 → 107.1 | 34 | 8.0 | 3.1 |
| 3.4-methylenedioxy-ethylamphetamine | MDEA | 11.20 | 207.3 | 45 | 208.1 → 163.1 | 20 | 14 | 208.1 → 105.1 | 37 | 8.0 | 2.4 |
| 3.4-methylenedioxy-ethylamphetamine-D5 | MDEA-D5 | 11.20 | 212.2 | 52 | 213.1 → 163.1 | 20 | 8.0 | 213.1 → 105.1 | 37 | 9.0 | 2.8 |
| 11-nor-9-carboxy-Δ9-tetrahydrocannabinol | THC-COOH | 16.90 | 344.5 | −105 | 343.0 → 299.1 | −30 | −12 | 343.0 → 325.1 | −28 | −15 | 7.7 |
| 11-nor-9-carboxy-Δ9-tetrahydrocannabinol-D9 | THC-COOH- D9 | 16.90 | 353.5 | −117 | 352.0 → 308.1 | −30 | −12 | 352.0 → 334.2 | −30 | −17 | 2.0 |
aPrecursor ion → product ion I bprecursor ion → product ion II; DP: declustering potential; EP: entrance potential; CE: collision energy; CXP: collision cell exit potential; MRM: multiple reaction monitoring.