{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:48:22Z","timestamp":1785851302641,"version":"3.56.0"},"reference-count":77,"publisher":"American Chemical Society (ACS)","license":[{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002714","name":"Albert-Ludwigs-Universit?t Freiburg","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100002714","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Targeted and untargeted mass spectrometric analyses of urine, a preferred matrix for toxicological screening, require comprehensive spectral libraries of drug metabolites. To detect new synthetic cannabinoids (SCs), biomarkers for newly emerging compounds must be incorporated rapidly. Unfortunately, reference standards for metabolites of new psychoactive substances (NPS) such as SCs are scarce. Since parent SCs are rarely detectable in urine, elucidating their metabolism poses a significant challenge for forensic toxicology laboratories. Untargeted high-resolution mass spectrometry (HRMS) approaches, often complemented by in silico methods, are increasingly vital to forensic toxicology and metabolomics. A pooled human liver microsome (pHLM) assay was used for in vitro generation of phase I metabolites of three prevalent SCs (ADB-BUTINACA, MDMB-BUTINACA, and MDMB-4en-PINACA). Analysis was performed by trapped ion mobility spectrometry-time-of-flight mass spectrometry (timsTOF-MS) using parallel accumulation serial fragmentation (PASEF) acquisition and MetaboScape software with the T-ReX (time-aligned region complete extraction) 4D workflow including in silico metabolite prediction, fragmentation, and collision cross section (CCS) forecasting. In addition, hydrolyzed and nonhydrolyzed SC-positive urine samples were reanalyzed with this workflow. Results showed successful annotation of predicted metabolites for all three SCs, including monohydroxylations and ester hydrolysis. Qualitative pHLM and urine findings were in good agreement. Compound-specific and most abundant in vivo metabolites were incorporated into a targeted UHPLC-QTOF-MS method to analyze 42 urine samples from the casework. Although complex multistep biotransformation reactions (e.g., ADB-BUTINACA dihydrodiol formation) continue to pose a challenge for in silico prediction, this approach is significantly less time-consuming and less labor-intensive than manual evaluation of known metabolic patterns.<\/jats:p>","DOI":"10.1021\/jasms.6c00160","type":"journal-article","created":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T12:10:35Z","timestamp":1785154235000},"source":"Crossref","is-referenced-by-count":0,"title":["T-ReXing Synthetic Cannabinoids\u2500Unveiling\nMetabolite Features Suitable for Urine Screening by Trapped Ion Mobility\nHRMS"],"prefix":"10.1021","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-9017-0111","authenticated-orcid":true,"given":"Annette","family":"Zschiesche","sequence":"first","affiliation":[{"name":"University of Freiburg , , Albertstr. 9 , ,","place":["Freiburg, Germany, 79104"]},{"name":"University of Freiburg , , Hebelstr. 27 , ,","place":["Freiburg, Germany, 79104"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ilona","family":"Nordhorn","sequence":"additional","affiliation":[{"name":"Bruker Daltonics GmbH & Co. KG , Fahrenheitstr. 4 , ,","place":["Bremen, Germany, 28359"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Birgit","family":"Schneider","sequence":"additional","affiliation":[{"name":"Bruker Daltonics GmbH & Co. KG , Fahrenheitstr. 4 , ,","place":["Bremen, Germany, 28359"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carsten","family":"Baessmann","sequence":"additional","affiliation":[{"name":"Bruker Daltonics GmbH & Co. KG , Fahrenheitstr. 4 , ,","place":["Bremen, Germany, 28359"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-8110-2422","authenticated-orcid":true,"given":"Ju\u0308rgen","family":"Kempf","sequence":"additional","affiliation":[{"name":"University of Freiburg , , Albertstr. 9 , ,","place":["Freiburg, Germany, 79104"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laura M.","family":"Huppertz","sequence":"additional","affiliation":[{"name":"University of Freiburg , , Albertstr. 9 , ,","place":["Freiburg, Germany, 79104"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,27]]},"reference":[{"key":"2026080409072645200_cit1","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1097\/FTD.0000000000001431","article-title":"Detecting the Undetectable: Analytical\nStrategies for Novel Psychoactive Substances","volume":"48","author":"Jousselin","year":"2026","journal-title":"Ther. Drug Monit."},{"key":"2026080409072645200_cit2","unstructured":"EUDA.\n          .  New psychoactive substances \u2013 the\ncurrent situation\nin Europe (European Drug Report 2025). https:\/\/www.euda.europa.eu\/publications\/european-drug-report\/2025\/new-psychoactive-substances_en (accessed 2025\u201306\u201329)."},{"issue":"2","key":"2026080409072645200_cit3","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1007\/s40429-014-0014-y","article-title":"Synthetic Cannabinoids: Pharmacology, Behavioral Effects,\nand Abuse Potential","volume":"1","author":"Tai","year":"2014","journal-title":"Curr. 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Psychiatr."},{"key":"2026080409072645200_cit6","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1007\/s11419-025-00746-z","article-title":"Deadly Confusion\nof Novel Psychoactive Substances:\nFatal Outcome of ADB-BUTINACA Mislabelled as 3\u2032,4\u2019-Methylenedioxy-\u03b1-Pyrrolidinohexiophenone","volume":"44","author":"Zschiesche","year":"2026","journal-title":"Forensic Toxicol."},{"key":"2026080409072645200_cit7","doi-asserted-by":"publisher","first-page":"1826767","DOI":"10.3389\/ftox.2026.1826767","article-title":"Synthetic Cannabinoids in Human Post-Mortem\nSamples \u2013 ADB-BUTINACA and Metabolites in Three Fatalities","volume":"8","author":"Zschiesche","year":"2026","journal-title":"Front. Toxicol."},{"key":"2026080409072645200_cit8","doi-asserted-by":"publisher","first-page":"bcp.70538","DOI":"10.1002\/bcp.70538","article-title":"Acute Toxicity\nof ADB-CHMINACA - a Case Series of Patients with Pronounced Central\nNervous Symptoms Including the Posterior Reversible Encephalopathic\nSyndrome","author":"Hermanns-Clausen","year":"2026","journal-title":"Br. J. Clin. Pharmacol."},{"key":"2026080409072645200_cit9","doi-asserted-by":"publisher","first-page":"109","DOI":"10.3389\/fchem.2019.00109","article-title":"New Synthetic Cannabinoids\nMetabolism and Strategies\nto Best Identify Optimal Marker Metabolites","volume":"7","author":"Diao","year":"2019","journal-title":"Front. 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Mass Spectrom."},{"key":"2026080409072645200_cit25","doi-asserted-by":"publisher","first-page":"18326","DOI":"10.1021\/acs.analchem.3c02413","article-title":"Deep Learning-Enabled MS\/MS Spectrum Prediction Facilitates\nAutomated Identification Of Novel Psychoactive Substances","volume":"95","author":"Wang","year":"2023","journal-title":"Anal. Chem."},{"key":"2026080409072645200_cit26","doi-asserted-by":"publisher","first-page":"117547","DOI":"10.1016\/j.trac.2024.117547","article-title":"Interest of Molecular Networking\nin Fundamental, Clinical and Forensic Toxicology: A State-of-the-Art\nReview","volume":"172","author":"Gicquel","year":"2024","journal-title":"TrAC, Trends Anal. Chem."},{"issue":"26","key":"2026080409072645200_cit27","doi-asserted-by":"publisher","first-page":"9149","DOI":"10.1021\/acs.analchem.1c00972","article-title":"Improving\nthe Screening Analysis of Pesticide Metabolites in Human Biomonitoring\nby Combining High-Throughput In Vitro Incubation and Automated LC\u2013HRMS\nData Processing","volume":"93","author":"Huber","year":"2021","journal-title":"Anal. Chem."},{"issue":"3","key":"2026080409072645200_cit28","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1038\/s41587-021-01045-9","article-title":"High-Confidence Structural Annotation\nof Metabolites Absent from Spectral Libraries","volume":"40","author":"Hoffmann","year":"2022","journal-title":"Nat. Biotechnol."},{"issue":"9","key":"2026080409072645200_cit29","doi-asserted-by":"publisher","first-page":"2597","DOI":"10.1038\/s41596-024-00996-y","article-title":"Reproducible Mass Spectrometry\nData Processing and Compound Annotation in MZmine 3","volume":"19","author":"Heuckeroth","year":"2024","journal-title":"Nat. Protoc."},{"issue":"2","key":"2026080409072645200_cit30","doi-asserted-by":"publisher","first-page":"S57","DOI":"10.1016\/j.toxac.2017.03.080","article-title":"Screening\nfor Synthetic Cannabinoids\nin Human Urine Samples by LC-QToF-MS Using Software Assisted Metabolite\nIdentification for Method Updating","volume":"29","author":"Huppertz","year":"2017","journal-title":"Toxicol.\nAnal. Clin."},{"key":"2026080409072645200_cit31","unstructured":"MetaboScape.\n          , All-in-one software for compound\nidentification\nfrom non-targeted workflows. https:\/\/www.bruker.com\/en\/products-and-solutions\/mass-spectrometry\/ms-software\/metaboscape.html (accessed Oct 14, 2024)."},{"issue":"1","key":"2026080409072645200_cit32","doi-asserted-by":"publisher","first-page":"148","DOI":"10.1186\/1471-2105-11-148","article-title":"Silico Fragmentation\nfor Computer Assisted Identification of Metabolite Mass Spectra","volume":"11","author":"Wolf","year":"2010","journal-title":"BMC Bioinf."},{"issue":"1","key":"2026080409072645200_cit33","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1186\/s13321-016-0115-9","article-title":"MetFrag Relaunched:\nIncorporating Strategies beyond\nin Silico Fragmentation","volume":"8","author":"Ruttkies","year":"2016","journal-title":"J. Cheminf"},{"issue":"50","key":"2026080409072645200_cit34","doi-asserted-by":"publisher","first-page":"17456","DOI":"10.1021\/acs.analchem.2c03491","article-title":"CCS Predictor 2.0: An Open-Source\nJupyter Notebook\nTool for Filtering Out False Positives in Metabolomics","volume":"94","author":"Rainey","year":"2022","journal-title":"Anal. Chem."},{"key":"2026080409072645200_cit35","doi-asserted-by":"publisher","first-page":"841","DOI":"10.1002\/dta.70062","article-title":"A Novel Workflow for Fast Elucidation\nof Drug Metabolites for Screening \u2013 Combining In Silico Metabolite\nPrediction with Trapped Ion Mobility QTOF-MS","volume":"18","author":"Zschiesche","year":"2026","journal-title":"Drug Test. 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EDND: Formal Notification\nADB-BUTINACA. https:\/\/ednd2.emcdda.europa.eu\/ednd\/substanceProfiles\/1058 (accessed\nApril 02, 2025)."},{"key":"2026080409072645200_cit39","unstructured":"European Union Drugs Agency (EUDA).\n          . EDND: Formal Notification\nMDMB-4en-PINACA. European Union Drugs\nAgency. https:\/\/ednd2.emcdda.europa.eu\/ednd\/substanceProfiles\/738 (accessed Oct 03, 2025)."},{"issue":"4","key":"2026080409072645200_cit40","doi-asserted-by":"publisher","first-page":"634","DOI":"10.1002\/dta.3203","article-title":"The Metabolism\nof the Synthetic Cannabinoids ADB-BUTINACA and ADB-4en-PINACA and\nTheir Detection in Forensic Toxicology Casework and Infused Papers\nSeized in Prisons","volume":"14","author":"Kronstrand","year":"2022","journal-title":"Drug Test. Anal."},{"issue":"11","key":"2026080409072645200_cit41","doi-asserted-by":"publisher","first-page":"1534","DOI":"10.1093\/clinchem\/hvab134","article-title":"Urinary\nMetabolite Biomarkers for\nthe Detection of Synthetic Cannabinoid ADB-BUTINACA Abuse","volume":"67","author":"Sia","year":"2021","journal-title":"Clin. Chem."},{"issue":"6","key":"2026080409072645200_cit42","doi-asserted-by":"publisher","first-page":"641","DOI":"10.1093\/jat\/bkab088","article-title":"Detection of ADB-BUTINACA Metabolites\nin Human Urine,\nBlood, Kidney and Liver","volume":"46","author":"Kavanagh","year":"2022","journal-title":"J. Anal. Toxicol."},{"key":"2026080409072645200_cit43","doi-asserted-by":"publisher","first-page":"114985","DOI":"10.1016\/j.jpba.2022.114985","article-title":"Metabolic Profiles\nand Screening Tactics for MDMB-4en-PINACA in Human Urine and Serum\nSamples","volume":"220","author":"Gu","year":"2022","journal-title":"J. Pharm. Biomed. 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Soc. Mass Spectrom."},{"issue":"7","key":"2026080409072645200_cit47","doi-asserted-by":"publisher","first-page":"885","DOI":"10.1002\/jms.3229","article-title":"Characteristics\nof the Designer Drug and Synthetic Cannabinoid Receptor Agonist AM-2201\nRegarding Its Chemistry and Metabolism","volume":"48","author":"Hutter","year":"2013","journal-title":"J. Mass\nSpectrom."},{"issue":"5","key":"2026080409072645200_cit48","doi-asserted-by":"publisher","first-page":"560","DOI":"10.1016\/S0090-9556(24)15100-8","article-title":"In Vitro Glucuronidation\nUsing Human Liver Microsomes\nand The Pore-Forming Peptide Alamethicin","volume":"28","author":"Fisher","year":"2000","journal-title":"Drug\nMetab. Dispos."},{"issue":"2","key":"2026080409072645200_cit49","doi-asserted-by":"publisher","first-page":"e23","DOI":"10.1093\/jat\/bkac097","article-title":"New Synthetic\nCannabinoid ADB-BUTINACA-Related\nDeath of a Police Dog","volume":"47","author":"Tokarczyk","year":"2023","journal-title":"J. Anal. Toxicol."},{"key":"2026080409072645200_cit50","doi-asserted-by":"publisher","first-page":"393","DOI":"10.1007\/s12024-022-00492-3","article-title":"Fatal Intoxication\nwith New Synthetic Cannabinoids 5F-MDMB-PICA and 4F-MDMB-BINACA\u2500Parent\nCompounds and Metabolite Identification in Blood, Urine and Cerebrospinal\nFluid","volume":"18","author":"Tokarczyk","year":"2022","journal-title":"Forensic Sci., Med., Pathol."},{"issue":"13","key":"2026080409072645200_cit51","doi-asserted-by":"publisher","first-page":"3905","DOI":"10.1007\/s00216-022-04034-2","article-title":"Study on the Metabolic\nProcess of Synthetic Cannabinoids 4F-MDMB-BINACA and 4F-MDMB-BICA\nin Human Liver Microsome and Zebrafish Model via UHPLC-QE Orbitrap\nMS","volume":"414","author":"Li","year":"2022","journal-title":"Anal. Bioanal. 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