RepOD

The materials contain mass spectra of methanol solutions of fentanyl and other drugs standards, such as Δ⁹-tetrahydrocannabinol (Δ⁹-THC) and its two metabolites (11-hydroxy-Δ⁹-THC (11-OH-THC) and 11-nor-9-carboxy-Δ⁹- THC (11-COOH-THC), as well as opioids, including tramadol, 6-monoacetylmorphine (6-MAM), codeine, methadone, and heroin measured using laser desorption/ionization mass spectrometry with silver-109 nanoparticles (¹⁰⁹AgNPs) generated by pulsed fiber laser (PFL) laser generated nanomaterial (LGN) with the use of 2D galvoscanner (2D GS). Illicit drugs were measured in a concentration range from 100 µg/mL to 10 pg/mL, equating to 50 µg to 50 fg per measurement spot. The data also includes fentanyl-spiked MS spectra of diluted serum and urine samples. 

Title of Dataset: Quantitative analysis of selected drugs using laser desorption/ionization mass spectrometry with silver-109 nanoparticles generated by a fiber laser

Authors:

Zuzanna Krupa^a

Joanna Nizioł^b

Institutions:

^a - Doctoral School of Engineering and Technical Sciences at the Rzeszów University of Tech-nology, 8 Powstańców Warszawy Ave., 35-959 Rzeszów, Poland.

^b - Rzeszów University of Technology, Faculty of Chemistry, 6 Powstańców Warszawy Ave., 35-959 Rzeszów, Poland.

Date of data collection: 2024

Geographic location of data collection: Poland

Keywords: fentanyl, cannabinoids, opioids, monoisotopic silver nanoparticles, mass spectrometry, quantitative analysis, drugs, LDI-MS, laser desorption/ionization mass spectrometry, matrix-free, nanoparticles, urine, serum

Language information: English

Information about funding sources that supported the collection of the data: National Science Center Poland, grant SONATA BIS, number 2022/46/E/ST4/00016

SHARING/ACCESS INFORMATION:

Licenses/restrictions placed on the data: CC0

DATA & FILE OVERVIEW

File List:

1. 6-MAM 109Ag LGN - This file contains LDI MS spectra of methanol solutions of 6-monoacetylmorphine (6-MAM) standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

2. Codeine_109AgLGN - This file contains LDI MS spectra of methanol solutions of codeine standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

3. Fentanyl 109AgLGN - This file contains LDI MS spectra of methanol solutions of fentanyl standards at concentrations: 100 µg/mL, 50 µg/mL, 10 µg/mL, 5 µg/mL 1 µg/mL, 500 ng/mL, 100 ng/mL, 50 ng/mL, 10 ng/mL, 5 ng/mL, 1 ng/mL, 500 pg /mL, 100 pg/mL, 50 pg /mL 10 pg /mL, 5 pg /mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The laser shots were divided into three equal parts, with the points positioned approximately one-third of the spot's radius away from its center The spectra are in mzML format and can be accessed using the free OpenMS software.

4. Heroin 109AgLGN - This file contains LDI MS spectra of methanol solutions of heroin standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

5. Methadone 109AgLGN - This file contains LDI MS spectra of methanol solutions of methadone standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

6. Tramadol 109AgLGN - This file contains LDI MS spectra of methanol solutions of tramadol standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

7. THC 109AgLGN - This file contains LDI MS spectra of methanol solutions of THC standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

8. CarboxyTHC 109AgLGN - This file contains LDI MS spectra of methanol solutions of 11-COOH-THC standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

9. HydroxyTHC_109AgLGN - This file contains LDI MS spectra of methanol solutions of 11-OH-THC standards at concentrations: 100 µg/mL, 10 µg/mL, 1 µg/mL, 100 ng/mL, 10 ng/mL, 1 ng/mL, 100 pg/mL and 10 pg/mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

10. Fentanyl in serum 109AgLGN - This file contains LDI MS spectra of 500-times diluted serum samples with water and spiked with fentanyl at final concentrations of: 50 µg/mL, 5 µg/mL, 500 ng/mL, 50 ng/mL, 5 ng/mL, 500 pg /mL, 50 pg /mL and 5 pg /mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

11. Fentanyl in urine 109AgLGN - This file contains LDI MS spectra of 500-times diluted urine samples with water and spiked with fentanyl at final concentrations of: 50 µg/mL, 5 µg/mL, 500 ng/mL, 50 ng/mL, 5 ng/mL, 500 pg /mL, 50 pg /mL and 5 pg /mL. These spectra were generated using a Bruker Autoflex Speed mass spectrometer using silver-109-assisted laser desorption/ionization mass spectrometry with silver-109 nanoparticles produced by a pulsed fiber laser (PFL) based laser generated nanomaterial (LGN) system using a 2D galvo-scanner (2D GS) in the reflectron positive ion mode. For each concentration, three spectra were recorded within a single spot. The spectra are in mzML format and can be accessed using the free OpenMS software.

METHODOLOGICAL INFORMATION:

Description of methods used for collection/generation of data: All methods are described in the article: Zuzanna Krupa and Joanna Nizioł, Fiber laser-generated silver-109 nanoparticles for laser desorption/ionization mass spectrometry of illicit drugs, The Journal of the American Society for Mass Spectrometry, 2024 doi: 10.1021/jasms.3c00454

Methods for processing the data: LDI MS spectra of selected illicit drugs were obtained using a matrix-assisted laser desorption/ionization time-of-flight mass spectrometer Bruker Autoflex Speed (Bruker Daltonik, Bremen, Germany) in the reflectron positive-ion mode in range m/z 80-1000. Suppression was turned on typically for ions of m/z lower than 80. Laser impulse energy was approx. 100 μJ, laser repetition rate 1000 Hz. The total number of laser shots was 9000 for each spot. This amount of laser shots was divided into three, the points positioned at a distance of ca. 1/3 of the spot radius from its center. At each point, 3000 laser shots were made with default random walk applied. Reflector voltages used were 21 kV (the first) and 9.55 kV (the second). The data was calibrated and analyzed with FlexAnalysis (version 3.3) using a centroid calibration model. Mass calibration was performed using internal standards (silver-109 ions and clusters from ¹⁰⁹Ag⁺ to ¹⁰⁹Ag₉⁺).

Instrument- or software-specific information needed to interpret the data: Files in the folders can be opened with a free OpenMS software.