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Addressing the Oxygen in the Room: Exploring the Formation of Oxygenated Species for Nitazene Analogs Using DART-MS

Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Direct analysis in real time-mass spectrometry (DART-MS) is a technique well suited for screening seized drug samples as it enables rapid analysis with minimal sample preparation. Therefore, information present in full scan mass spectra is extremely important and can indicate the presence of controlled substances in a sample. This study explores the formation of oxygenated species in the full scan mass spectra of 18 nitazene analogs, as well as a few other seized drug-related compounds. Generally, with helium as the source gas, an [M+H+O-2H] + (i.e., +14 Da) ion was present, and with nitrogen as the source gas, an ion representing [M+H+O] + (i.e., +16 Da) was observed. However, certain compounds, such as tetracaine, contained a +16 Da ion with helium as the source gas, indicating that both the source gas and chemical properties of the analyte impact oxygenated species formation. Further tandem mass spectrometry (MS/MS) studies were conducted to identify where the oxygen adduct was formed. The presence of a tertiary amine appears to play a role in oxygenation, as oxygenated iminium ions were frequently observed. Overall, oxygenated species were observed at higher abundances for the nitazene analogs than other controlled substances, providing an additional piece of support for a nitazene analog identification using DART-MS.
DOI: 10.1021/jasms.6c00059
Language: English
Subfield: Spectroscopy
Field: Chemistry
Open Access status: hybrid
Estimated APC paid: $4,500
Award: PURPOSE: THE PURPOSE OF THIS GRANT TO INCREASE THE UNDERSTANDING OF MASS SPECTRAL FRAGMENTATION PATTERNS FOR AN EMERGING CLASS OF SYNTHETIC OPIOIDS NITAZENES. THIS IS OF IMPORTANCE TO THE FORENSIC SCIENCE, CRIMINAL JUSTICE, AND PUBLIC HEALTH SECTORS.ACTIVITIES TO BE PERFORMED: THIS PROJECT WILL MEASURE A SERIES OF NOVEL NITAZENE COMPOUNDS WITH MULTIPLE FORMS OF MASS SPECTROMETRY. FOR EACH TYPE OF MASS SPECTROMETRY USED, THE RESULTING SPECTRA WILL BE USED TO IDENTIFY COMMON FRAGMENTATION PATHWAYS ACROSS THE COMPOUND CLASS, ENABLING IDENTIFICATION OF DIAGNOSTIC IONS AND SHARED FRAGMENTATION MECHANISMS. THIS INFORMATION WILL THEN BE SUMMARIZED AND PROVIDED TO THE SCIENTIFIC COMMUNITY. EXPECTED OUTCOMES: THE RESEARCHERS ARE DEVELOPING AN INTIMATE KNOWLEDGE OF THE MASS SPECTRAL FRAGMENTATION PATHWAYS AND DIAGNOSTIC IONS THAT ARE COMMON FOR NEW SYNTHETIC OPIOIDS FROM THE NITAZENE CLASS. THIS WORK WILL ULTIMATELY RESULT IN (1) AN IN-DEPTH UNDERSTANDING OF THE FRAGMENTATION MECHANISMS OF NITAZENES WHEN ANALYZED BY GAS CHROMATOGRAPHY MASS SPECTROMETRY, (2) AN IN-DEPTH UNDERSTANDING OF THE FRAGMENTATION MECHANISMS OF NITAZENES WHEN ANALYZED BY LIQUID CHROMATOGRAPHY TANDEM MASS SPECTROMETRY (LC-MS/MS) OR DIRECT ANALYSIS IN REAL TIME MASS SPECTROMETRY (DART-MS), AND (3) A BETTER UNDERSTANDING OF THE ABILITY TO TRANSLATE LIBRARIES AND SEARCH TOOLS DEVELOPED FOR DART-MS TO LC-MS/MS. INTENDED BENEFICIARIES: THE DATA GENERATED FROM THIS RESEARCH WILL DIRECTLY BENEFIT THE FORENSIC SCIENCE COMMUNITY, WHO NEEDS RESOURCES LIKE THIS TO BETTER IDENTIFY NEW COMPOUNDS IN THE ILLICIT DRUG SUPPLY. RAPID IDENTIFICATION OF NEW DRUGS WILL FURTHER AFFECT THE CRIMINAL JUSTICE AND PUBLIC HEALTH COMMUNITIES. SUBRECIPIENT ACTIVITIES: THE RECIPIENT DOES NOT INTEND TO SUBAWARD FUNDS.
OpenAlex ID: W7155188431
FWCI: 1.601
Cites: 35
Cited by: 1
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