HighResNPS.com: An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances

Abstract

The number of new psychoactive substances (NPS) is constantly increasing. However, although the number might be large, most NPS have a low prevalence of use, so keeping screening libraries updated with the relevant analytical targets becomes a challenge. One way to ensure sufficient screening coverage is to use shared high resolution-mass spectrometry (HR-MS) databases, such as HighResNPS.com: a free, online, spreadsheet-format, crowd-sourced HR-MS database for NPS screening. The aims of this study were (i) to present the database to the scientific community and (ii) to verify that the HighResNPS database can be utilized in suspect screening workflows for LC–HR-MS instruments and software from four different instrument vendors. A sample was spiked with 10 NPS, and participating laboratories then analyzed the sample with their respective HR-MS vendor platforms and the HighResNPS database. The HighResNPS data were obtained via a spreadsheet converted to fit the import specifications of the different vendor platforms. Suspect screening was performed using LC–HR-MS vendor platforms from Thermo Fisher, Waters, Bruker and Agilent. All 10 NPS were identified in at least three workflows used for the four different vendor platforms. Multiple users have submitted data to HighResNPS for the same NPS, which resulted in multiple true-positive identifications for these NPS. Suspect screening with LC–HR-MS can be based on diagnostic fragment ions reported by users of different vendor platforms and can support NPS identification in biological samples and/or seizure analyses when no reference standard is available in-house. The present work clearly demonstrates that HighResNPS data is compatible with instruments and screening software from at least four different vendor platforms. The database can thus serve as a useful add-on in LC–HR-MS screening workflows.

Direct and Fast Screening of New Psychoactive Substances Using Medical Swabs and Atmospheric Solids Analysis Probe Triple Quadrupole with Data-Dependent Acquisition

“…Nevertheless, it must be continuously updated, including more and more fragmentation spectra for NPS, especially for novel compounds. The major handicap is, nowadays, the lack of on-line spectral libraries for NPS when using QqQ instruments, similarly to those available for HRMS [15]. Additionally, details about the use of this approach for the identification of isomeric compounds are also included in electronic supplementary material.…”

How to perform spectrum-based LC-HR-MS screening for more than 1,000 NPS with HighResNPS consensus fragment ions

“…The basic structure and architecture of HighResNPS have previously been described by Mardal et al [10], and the functionality of the online database was described by von Cüpper et al [11]. HighResNPS consensus fragment ions are a new feature of HighResNPS that was recently implemented and not previously reported.…”

“…These data sources may include data repositories such as the NPS data hub [7] or the RESPONSE database [8], or HR-MS databases such as Massbank [9], MzCloud (www. mzcloud.org/), or HighResNPS [10].…”

“…HighResNPS is a free online crowd-sourced database intended for NPS screening with LC-HR-MS. The entries in HighResNPS are based on diagnostic fragment ions, as previously described [10,11]. HR-MS/MS instruments tend to generate specific fragment ions after collision induced fragmentation of a common precursor ion [12,13]; therefore, this database approach is favourable as it reduces the equipment and method differences.…”

“…The data were subsequently analysed by two spectrum comparison methods based on the HighResNPS consensus library. A secondary aim was to disseminate updates and improvements on the High-ResNPS database beyond those described by Mardal et al [10].…”