Identification of New Psychoactive Substances in Seized material Using UHPLC–QTOF-MS and An Online Mass Spectral Database
Abstract The unpredictable pharmacological and toxicological effects associated with the recreational use of new psychoactive substances (NPS) represent a threat to the public health. Analysts are constantly facing a challenge to identify these designer drugs. In this article, five seized samples we...
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| Veröffentlicht in: | Journal of analytical toxicology 2021-01, Vol.44 (9), p.1047-1051 |
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| container_title | Journal of analytical toxicology |
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| creator | von Cüpper, Maria Dalsgaard, Petur Weihe Linnet, Kristian |
| description | Abstract
The unpredictable pharmacological and toxicological effects associated with the recreational use of new psychoactive substances (NPS) represent a threat to the public health. Analysts are constantly facing a challenge to identify these designer drugs. In this article, five seized samples were submitted for analysis using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC–QTOF-MS). To tentatively identify the NPS in the samples, the potential usage of an online mass spectral database (HighResNPS.com) was explored by searching the exact mass of the precursor ion and evaluating the fragmentation profile. This approach successfully identified a suspected candidate compound present in three of the five samples. However, conclusive identification of the remaining two was not possible, due to indistinguishable fragmentation profiles of positional isomers. Therefore, complementary analytical methodologies are of paramount importance. In light of the above, HighResNPS.com is a useful tool in presumptively identifying an NPS without a reference standard. |
| doi_str_mv | 10.1093/jat/bkaa028 |
| format | Article |
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The unpredictable pharmacological and toxicological effects associated with the recreational use of new psychoactive substances (NPS) represent a threat to the public health. Analysts are constantly facing a challenge to identify these designer drugs. In this article, five seized samples were submitted for analysis using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC–QTOF-MS). To tentatively identify the NPS in the samples, the potential usage of an online mass spectral database (HighResNPS.com) was explored by searching the exact mass of the precursor ion and evaluating the fragmentation profile. This approach successfully identified a suspected candidate compound present in three of the five samples. However, conclusive identification of the remaining two was not possible, due to indistinguishable fragmentation profiles of positional isomers. Therefore, complementary analytical methodologies are of paramount importance. In light of the above, HighResNPS.com is a useful tool in presumptively identifying an NPS without a reference standard.</description><identifier>ISSN: 0146-4760</identifier><identifier>EISSN: 1945-2403</identifier><identifier>DOI: 10.1093/jat/bkaa028</identifier><identifier>PMID: 32232329</identifier><language>eng</language><publisher>England: Oxford University Press</publisher><subject>Central Nervous System Agents ; Chromatography, High Pressure Liquid ; Designer Drugs - analysis ; Humans ; Isomerism ; Mass Spectrometry ; Psychotropic Drugs - analysis</subject><ispartof>Journal of analytical toxicology, 2021-01, Vol.44 (9), p.1047-1051</ispartof><rights>The Author(s) 2020. Published by Oxford University Press. All rights reserved. For permissions, please email: journals.permissions@oup.com 2020</rights><rights>The Author(s) 2020. Published by Oxford University Press. All rights reserved. For permissions, please email: journals.permissions@oup.com.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2028-29e87a236d7807d83469797fb7396069f7ad06f2151b3e89e3d8833bb8cffe1b3</citedby><cites>FETCH-LOGICAL-c2028-29e87a236d7807d83469797fb7396069f7ad06f2151b3e89e3d8833bb8cffe1b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/32232329$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>von Cüpper, Maria</creatorcontrib><creatorcontrib>Dalsgaard, Petur Weihe</creatorcontrib><creatorcontrib>Linnet, Kristian</creatorcontrib><title>Identification of New Psychoactive Substances in Seized material Using UHPLC–QTOF-MS and An Online Mass Spectral Database</title><title>Journal of analytical toxicology</title><addtitle>J Anal Toxicol</addtitle><description>Abstract
The unpredictable pharmacological and toxicological effects associated with the recreational use of new psychoactive substances (NPS) represent a threat to the public health. Analysts are constantly facing a challenge to identify these designer drugs. In this article, five seized samples were submitted for analysis using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC–QTOF-MS). To tentatively identify the NPS in the samples, the potential usage of an online mass spectral database (HighResNPS.com) was explored by searching the exact mass of the precursor ion and evaluating the fragmentation profile. This approach successfully identified a suspected candidate compound present in three of the five samples. However, conclusive identification of the remaining two was not possible, due to indistinguishable fragmentation profiles of positional isomers. Therefore, complementary analytical methodologies are of paramount importance. In light of the above, HighResNPS.com is a useful tool in presumptively identifying an NPS without a reference standard.</description><subject>Central Nervous System Agents</subject><subject>Chromatography, High Pressure Liquid</subject><subject>Designer Drugs - analysis</subject><subject>Humans</subject><subject>Isomerism</subject><subject>Mass Spectrometry</subject><subject>Psychotropic Drugs - analysis</subject><issn>0146-4760</issn><issn>1945-2403</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kE1PFEEQhjtGIwt68k76ZEzIQH_M9seRrCIki4tZ9jyp6amGhtmedboHgl78D_5DfwljdvVo6lBJ5XnfpB5C3nF2zJmVJ3eQT-p7ACbMCzLhtpwWomTyJZkwXqqi1Irtkf2U7hjjyij5muxJIeQ4dkJ-XDQYc_DBQQ5dpJ2nX_CRXqUnd9uBy-EB6XKoU4boMNEQ6RLDd2zoGjL2AVq6SiHe0NX51Xz2--evr9eLs-JySSE29DTSRWxDRHoJKdHlBl3ux8RHyFBDwjfklYc24dvdPiCrs0_Xs_Nivvh8MTudF06MPxXCotEgpGq0YboxslRWW-1rLa1iynoNDVNe8CmvJRqLsjFGyro2znscbwfkw7Z303ffBky5WofksG0hYjekSkgzFbrk0o7o0RZ1fZdSj77a9GEN_VPFWfXHdjXarna2R_pwVzzUa2z-sX_1jsD7LdANm_82PQP0LojZ</recordid><startdate>20210121</startdate><enddate>20210121</enddate><creator>von Cüpper, Maria</creator><creator>Dalsgaard, Petur Weihe</creator><creator>Linnet, Kristian</creator><general>Oxford University Press</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20210121</creationdate><title>Identification of New Psychoactive Substances in Seized material Using UHPLC–QTOF-MS and An Online Mass Spectral Database</title><author>von Cüpper, Maria ; Dalsgaard, Petur Weihe ; Linnet, Kristian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2028-29e87a236d7807d83469797fb7396069f7ad06f2151b3e89e3d8833bb8cffe1b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Central Nervous System Agents</topic><topic>Chromatography, High Pressure Liquid</topic><topic>Designer Drugs - analysis</topic><topic>Humans</topic><topic>Isomerism</topic><topic>Mass Spectrometry</topic><topic>Psychotropic Drugs - analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>von Cüpper, Maria</creatorcontrib><creatorcontrib>Dalsgaard, Petur Weihe</creatorcontrib><creatorcontrib>Linnet, Kristian</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of analytical toxicology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>von Cüpper, Maria</au><au>Dalsgaard, Petur Weihe</au><au>Linnet, Kristian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Identification of New Psychoactive Substances in Seized material Using UHPLC–QTOF-MS and An Online Mass Spectral Database</atitle><jtitle>Journal of analytical toxicology</jtitle><addtitle>J Anal Toxicol</addtitle><date>2021-01-21</date><risdate>2021</risdate><volume>44</volume><issue>9</issue><spage>1047</spage><epage>1051</epage><pages>1047-1051</pages><issn>0146-4760</issn><eissn>1945-2403</eissn><abstract>Abstract
The unpredictable pharmacological and toxicological effects associated with the recreational use of new psychoactive substances (NPS) represent a threat to the public health. Analysts are constantly facing a challenge to identify these designer drugs. In this article, five seized samples were submitted for analysis using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC–QTOF-MS). To tentatively identify the NPS in the samples, the potential usage of an online mass spectral database (HighResNPS.com) was explored by searching the exact mass of the precursor ion and evaluating the fragmentation profile. This approach successfully identified a suspected candidate compound present in three of the five samples. However, conclusive identification of the remaining two was not possible, due to indistinguishable fragmentation profiles of positional isomers. Therefore, complementary analytical methodologies are of paramount importance. In light of the above, HighResNPS.com is a useful tool in presumptively identifying an NPS without a reference standard.</abstract><cop>England</cop><pub>Oxford University Press</pub><pmid>32232329</pmid><doi>10.1093/jat/bkaa028</doi><tpages>5</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | Journal of analytical toxicology, 2021-01, Vol.44 (9), p.1047-1051 |
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| source | MEDLINE; Oxford University Press Journals All Titles (1996-Current); EZB-FREE-00999 freely available EZB journals; Alma/SFX Local Collection |
| subjects | Central Nervous System Agents Chromatography, High Pressure Liquid Designer Drugs - analysis Humans Isomerism Mass Spectrometry Psychotropic Drugs - analysis |
| title | Identification of New Psychoactive Substances in Seized material Using UHPLC–QTOF-MS and An Online Mass Spectral Database |
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