This study investigated the liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF/MS) fragmentation of 10 potent model ozone (O 3 )-reactive Nnitrosodimethylamine (NDMA) precursors bearing (CH 3 ) 2 N−N or (CH 3 ) 2 N−(SO 2 )−N. Fragments (m/z 61.0766, 60.0688 Da loss, and 72.0688 Da loss) were discovered as pertinent diagnostic fragments for precursors bearing (CH 3 ) 2 N−N, whereas a loss of 108.0119 Da was consistent for precursors bearing (CH 3 ) 2 N− S(O 2 )−N. Using the fragments as structural hints on a sewage fraction with a high concentration of O 3 -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 (CH 3 ) 2 N−N as a substructure filter on online-chemical structure databases, we identified PubChem's compound identifier (PCCID) 141210417 and 1,1,1′,1′-tetramethyl-4,4′-(methylene-di-p-phenylene)disemicarbazide (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 20−24%, which was suggestive of the significance of PCCID 141210417 and other precursors.
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