{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T11:22:07Z","timestamp":1792581727484,"version":"4.5.0"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2022,2,4]],"date-time":"2022-02-04T00:00:00Z","timestamp":1643932800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,2,4]],"date-time":"2022-02-04T00:00:00Z","timestamp":1643932800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,2,4]],"date-time":"2022-02-04T00:00:00Z","timestamp":1643932800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100006120","name":"Ministry of the Environment","doi-asserted-by":"publisher","award":["5-1653"],"award-info":[{"award-number":["5-1653"]}],"id":[{"id":"10.13039\/501100006120","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006120","name":"Ministry of the Environment","doi-asserted-by":"publisher","award":["S17"],"award-info":[{"award-number":["S17"]}],"id":[{"id":"10.13039\/501100006120","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,2,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>This study investigated the liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF\/MS) fragmentation of 10 potent model ozone (O3)-reactive N-nitrosodimethylamine (NDMA) precursors bearing (CH3)2N\u2013N or (CH3)2N\u2013(SO2)\u2013N. Fragments (m\/z 61.0766, 60.0688 Da loss, and 72.0688 Da loss) were discovered as pertinent diagnostic fragments for precursors bearing (CH3)2N\u2013N, whereas a loss of 108.0119 Da was consistent for precursors bearing (CH3)2N\u2013S\u00ad(O2)\u2013N. Using the fragments as structural hints on a sewage fraction with a high concentration of O3-reactive precursors, peaks of precursors sharing m\/z 61.0766, a 60.0688 Da loss, or both were flagged. Then, using in silico fragmenters and (CH3)2N\u2013N as a substructure filter on online-chemical structure databases, we identified PubChem\u2019s compound identifier (PCCID) 141210417 and 1,1,1\u2032,1\u2032-tetramethyl-4,4\u2032-(methylene-di-p-phenylene)\u00addisemicarbazide (TMDS). TMDS was confirmed using an authentic standard, and ion mobility (IM)-QTOF\/MS confirmed its rider peak as PCCID 141210417. PCCID 141210417 is an isomer of TMDS, and its environmental occurrence is associated with technical-grade TMDS and industrial effluents. The estimated contribution of TMDS to the total NDMA formation potential of the sewage fraction was 20\u201324%, which was suggestive of the significance of PCCID 141210417 and other precursors.<\/jats:p>","DOI":"10.1021\/acs.est.1c05888","type":"journal-article","created":{"date-parts":[[2022,2,4]],"date-time":"2022-02-04T14:33:52Z","timestamp":1643985232000},"page":"2345-2354","source":"Crossref","is-referenced-by-count":13,"title":["Predictable\nLiquid Chromatography Quadrupole Time-of-Flight\nMass Spectrometry Fragmentation of Ozone-Reactive\n                    <i>N<\/i>\n                    \u2011Nitrosodimethylamine Precursors Coupled with\n                    <i>In Silico<\/i>\n                    Fragmentation and Ion Mobility-Quadrupole Time-of-Flight Facilitates\nTheir Identification in Sewage"],"prefix":"10.1021","volume":"56","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4689-5447","authenticated-orcid":true,"given":"Klon D.C.","family":"Hinneh","sequence":"first","affiliation":[{"name":"Kyoto University , , Katsura, Nishikyo-ku , ,","place":["Kyoto, Japan, 615-8540"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5008-8977","authenticated-orcid":true,"given":"Koji","family":"Kosaka","sequence":"additional","affiliation":[{"name":"National Institute of Public Health , , Wako , ,","place":["Saitama, Japan, 351-0197"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shinya","family":"Echigo","sequence":"additional","affiliation":[{"name":"Kyoto University , , Yoshida-honmachi, Sakyo-ku , ,","place":["Kyoto, Japan, 606-8501"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sadahiko","family":"Itoh","sequence":"additional","affiliation":[{"name":"Kyoto University , , Katsura, Nishikyo-ku , ,","place":["Kyoto, Japan, 615-8540"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,2,4]]},"reference":[{"key":"2026081414102926900_cit1","unstructured":"United\nStates Environmental Protective\nAgency IRIS database. https:\/\/iris.epa.gov\/."},{"key":"2026081414102926900_cit2","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1139\/s06-031","article-title":"Occurrence of N-Nitrosamines in Alberta\nPublic Drinking-Water Distribution\nSystems","volume":"6","author":"Charrois","year":"2007","journal-title":"J. Environ. Eng. Sci."},{"key":"2026081414102926900_cit3","doi-asserted-by":"publisher","first-page":"3540","DOI":"10.1016\/j.scitotenv.2009.02.014","article-title":"A Nationwide Survey of NDMA in Raw and Drinking Water\nin Japan","volume":"407","author":"Asami","year":"2009","journal-title":"Sci. Total Environ."},{"key":"2026081414102926900_cit4","doi-asserted-by":"publisher","first-page":"168","DOI":"10.1016\/j.watres.2016.04.013","article-title":"Occurrence of Nitrosamines and Their\nPrecursors in Drinking Water Systems around Mainland China","volume":"98","author":"Bei","year":"2016","journal-title":"Water Res."},{"key":"2026081414102926900_cit5","doi-asserted-by":"publisher","first-page":"5236","DOI":"10.1021\/es900227g","article-title":"Identification\nof Antiyellowing Agents as Precursors of N-Nitrosodimethylamine\nProduction on Ozonation from Sewage Treatment Plant Influent","volume":"43","author":"Kosaka","year":"2009","journal-title":"Environ. Sci. Technol."},{"key":"2026081414102926900_cit6","doi-asserted-by":"publisher","first-page":"588","DOI":"10.1021\/es010684q","article-title":"Formation of N-Nitrosodimethylamine\n(NDMA) from Dimethylamine during Chlorination","volume":"36","author":"Mitch","year":"2002","journal-title":"Environ. Sci. Technol."},{"key":"2026081414102926900_cit7","doi-asserted-by":"publisher","first-page":"620","DOI":"10.1016\/j.jhazmat.2018.12.102","article-title":"Formation\nof N-Nitrosodimethylamine\nby Chloramination of Anthropogenic Nitrogenous Compounds with Dimethylamine\nMonitored by Japanese Water Authorities","volume":"367","author":"Hinneh","year":"2019","journal-title":"J.\nHazard. Mater."},{"key":"2026081414102926900_cit8","unstructured":"US EPA. Contaminant\nCandidate List\n(CCL) and Regulatory Determination. https:\/\/www.epa.gov\/ccl\/chemical-contaminants-ccl-4 (accessed August 1, 2021)."},{"key":"2026081414102926900_cit9","unstructured":"MHLW. Water Supply Division, Health\nService Bureau: Ministry of Health, Labour and Welfare. http:\/\/www.mhlw.go.jp\/topics\/bukyoku\/kenkou\/suido\/kijun\/kijunchi.html#01 (accessed August 1, 2021)."},{"key":"2026081414102926900_cit10","doi-asserted-by":"publisher","first-page":"6340","DOI":"10.1021\/es7030467","article-title":"N,N-Dimethylsulfamide as Precursor\nfor N-Nitrosodimethylamine (NDMA) Formation upon\nOzonation and Its Fate during Drinking Water Treatment","volume":"42","author":"Schmidt","year":"2008","journal-title":"Environ. Sci. 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Res."},{"key":"2026081414102926900_cit14","doi-asserted-by":"publisher","first-page":"8589","DOI":"10.1021\/acs.est.7b01641","article-title":"Reverse Osmosis\nShifts Chloramine Speciation Causing Re-Formation of NDMA during Potable\nReuse of Wastewater","volume":"51","author":"McCurry","year":"2017","journal-title":"Environ. Sci. Technol."},{"key":"2026081414102926900_cit15","doi-asserted-by":"publisher","first-page":"502","DOI":"10.1039\/C6EW00044D","article-title":"Control of Nitrosamines\nduring Non-Potable\nand de Facto Wastewater Reuse with Medium Pressure Ultraviolet Light\nand Preformed Monochloramine","volume":"2","author":"McCurry","year":"2016","journal-title":"Environ. Sci.\nWater Res. 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Hazard. Mater."},{"key":"2026081414102926900_cit22","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1002\/jms.3722","article-title":"Fragmentation of Synthetic\nCannabinoids with an Isopropyl\nGroup or a Tert-Butyl Group Ionized by Electron Impact and Electrospray","volume":"51","author":"Akamatsu","year":"2016","journal-title":"J. Mass Spectrom."},{"key":"2026081414102926900_cit23","doi-asserted-by":"publisher","first-page":"4061","DOI":"10.1016\/j.chroma.2009.09.058","article-title":"Group-Specific\nFragmentation of Pesticides and Related Compounds in Liquid Chromatography-Tandem\nMass Spectrometry","volume":"1217","author":"Niessen","year":"2010","journal-title":"J. Chromatogr. 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Technol."},{"key":"2026081414102926900_cit31","doi-asserted-by":"publisher","first-page":"1724","DOI":"10.1016\/j.chemosphere.2008.09.026","article-title":"Formation of N-Nitrosodimethylamine (NDMA) by Ozonation of Dyes and Related\nCompounds","volume":"73","author":"Oya","year":"2008","journal-title":"Chemosphere"},{"key":"2026081414102926900_cit32","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1080\/01919512.2014.875765","article-title":"N-Nitrosodimethylamine\nFormation from Hydrazine Compounds on Ozonation","volume":"36","author":"Kosaka","year":"2014","journal-title":"Ozone: Sci. 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Water\nWorks Assoc."},{"key":"2026081414102926900_cit45","doi-asserted-by":"publisher","first-page":"2567","DOI":"10.1039\/D0EW00299B","article-title":"Chlorination of: N, N-Dimethylhydrazine\nCompounds: Reaction Kinetics, Mechanisms,\nand Implications for Controlling N -Nitrosodimethylamine Formation\nduring Ozonation","volume":"6","author":"Lee","year":"2020","journal-title":"Environ. Sci. Water Res. Technol."},{"key":"2026081414102926900_cit46","doi-asserted-by":"publisher","first-page":"1123","DOI":"10.1021\/ed100697w","article-title":"Chemspider: An Online Chemical Information Resource","volume":"87","author":"Pence","year":"2010","journal-title":"J. Chem. 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Sci."},{"key":"2026081414102926900_cit50","doi-asserted-by":"publisher","first-page":"3195","DOI":"10.1002\/rcm.3722","article-title":"Reduction of In-Source\nCollision-Induced Dissociation\nand Thermolysis of Sulopenem Prodrugs for Quantitative Liquid Chromatography\/Electrospray\nIonization Mass Spectrometric Analysis by Promoting Sodium Adduct\nFormation","volume":"22","author":"Wujcik","year":"2008","journal-title":"Rapid Commun. Mass Spectrom."},{"key":"2026081414102926900_cit51","first-page":"319","article-title":"Re-Evaluation of Some Organic Chemicals, Hydrazine\nand Hydrogen Peroxide","volume-title":"IARC Monographs\nOn the Evaluation of Carcinogenic Risk of Chemicals to Man","author":"IARC","year":"1999"},{"key":"2026081414102926900_cit52","unstructured":"The Chemical Daily. 16716\nChemicals\n2016 Edition. The Chemical Daily Co. Ltd.; Tokyo, Japan, 2016 (in Japanese)."},{"key":"2026081414102926900_cit53","unstructured":"Sobolov-Jaynes, S. B.; Lowe, III, J. 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