Journal of Analytical Toxicology, 2019; 1–8 https://doi.org/10.1093/jat/bkz030.
In the Paper: “HighResNPS.com: An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances”, the listed ‘Acquisition control’, ‘Collision energies’, and ‘Scan range(s)’ settings for the Agilent MassHunter screening in table II are incorrect. The correct acquisition control is: “DIA (AllIonsMS. Full-scan at four successive collision energies acquired over the 12 min chromatographic run. Scan rate at 5 spectra/sec, 0.8sec cycle time)”, Collision energies: “0V, 10V, 20V, and 40V”, and Scan range(s): “40-1,050”.
The corrected Table II is reproduced here.
The authors regret the errors.
Table II.
Experimental setups used in the participating laboratories for the HighResNPS data analysis
| Thermo Fisher TraceFinder | Waters UNIFI | Bruker Data analysis | Agilent MassHunter | |
|---|---|---|---|---|
| LC system | Dionex Ultimate 3000 HPLC system (Thermo) | Acquity UPLC I-Class (Waters) | Acquity I-Class UPLC system (Waters) | 1290 Infinity II LC system (Agilent) |
| LC column | Acquity UPLC 1.8 μm HSS C18 (150 mm x 2.1 mm) (Waters) | Acquity UPLC 1.8 μm HSS C18 (150 mm x 2.1 mm) (Waters) | Acquity UPLC 1.7 μm BEH C18, (100 mm x 2.1 mm) (Waters) | Acquity 1.7 μm BEH C18 (50 × 3.0 mm) (Waters) |
| LC gradient | Linear gradient of 5-95 % B within 12.5 min. Mobile phase A: 2 mM ammonium formate buffer with 0.1 % formic acid (v/v). mobile phase B: 0.1 % formic acid in methanol (v/v) | Linear gradient of 13-50 % B from 0.5 to 10 min, then 50-95 % B from 10 to 10.75 min. Mobile phase A: 5 mM aqueous ammonium formate buffer (pH 3), mobile phase B: 0.1 % formic acid in acetonitrile (v/v) | Linear gradient of 0-20% B from 0 to 4 min, then 20-80% B to 8 min, constant 80% B to 8.5 min, 80-100% B to 9 min, constant 100%B to 10 min, and reequilibration at 0% B to 13.5 min. Mobile phase A: 0.1% aqueous formic acid, mobile phase B: acetonitrile | Linear gradient of 10-50 from 0.5-8 min, then 50-5% B from 8-10 min, constant for 0.1 min (with concurrent increase in flow rate to 400 μL/min), 0% B over 0.1 min and maintained for 1.8 min. Mobile phase A: 0.1% aqueous formic acid, mobile phase B: acetonitrile |
| Injection volume | 1 μL | 3 μL | 10 μL | 0.3 μL |
| Flow rate | 200 μL/min | 400 μL/min | 600 μL/min | 350 – 400 μL/min |
| Mass spectrometer type | Qq-Orbitrap | QqTOF | QqTOF | QqTOF |
| Trade name | Q-Exactive (Thermo) | Xevo G2-S QTof (Waters) | maXis Impact QTOF (Bruker) | 6545 QTOF (Agilent) |
| Acquisition control | DDA (full-scan followed by MS/MS scan of top-5 signals with a dynamic exlusion of 5 s. Isolation width: 1 m/z) | DIA (MS scan at low and high collision energy; intensity threshold of 200 and 20 counts; deconvolution based on chromatographic coelution) | DIA (MS scan at low and high collision energy) | DIA (AllIonsMS. Full-scan at four successive collision energies acquired over the 12 min chromatographic run. Scan rate at 5 spectra/sec, 0.8sec cycle time) |
| Collision energy | NCE: 30 eV | LE: 4 eV HE: ramp from 10 to 40 eV |
MS: 4 eV bbCID: 25 eV |
0V, 10V, 20V, and 40V |
| Scan range(s) | MS 130-600, MS/MS dynamic first mass | 50-950 | 50-1,000 | 40-1,050 |
| Data analysis software | TraceFinder Forensic 4.1 | UNIFI 1.8.2 | Target Analysis (1.3) and Data Analysis (4.1) | MassHunter Quantitative Analysis (B.09) and MassHunter PCDL version B07 |
bbCID: broad-band collision induced dissociation, DDA: data-dependent acquisition, DIA: data-independent acquisition, HE: high energy, LC: liquid chromatography, LE: low energy, MS: mass spectrometry, MS/MS: tandem mass spectrometry, NCE: normalized collision energy