Predictable Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Fragmentation of Ozone-Reactive N-Nitrosodimethylamine Precursors Coupled with In Silico Fragmentation and Ion Mobility-Quadrupole Time-of-Flight Facilitates Their Identification in Sewage

Hinneh Klon D. C.; Kosaka Koji; Echigo ShinyaItoh Sadahiko

首页> 外文期刊>Environmental Science & Technology: ES&T >Predictable Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Fragmentation of Ozone-Reactive N-Nitrosodimethylamine Precursors Coupled with In Silico Fragmentation and Ion Mobility-Quadrupole Time-of-Flight Facilitates Their Identification in Sewage

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Predictable Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Fragmentation of Ozone-Reactive N-Nitrosodimethylamine Precursors Coupled with In Silico Fragmentation and Ion Mobility-Quadrupole Time-of-Flight Facilitates Their Identification in Sewage

机译：Predictable Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Fragmentation of Ozone-Reactive N-Nitrosodimethylamine Precursors Coupled with In Silico Fragmentation and Ion Mobility-Quadrupole Time-of-Flight Facilitates Their Identification in Sewage

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This study investigated the liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF/MS) fragmentation of 10 potent model ozone (O-3)- reactive N-nitrosodimethylamine (NDMA) precursors bearing (CH3)(2)N-N or (CH3)(2)N-(SO2)-N. Fragments (m/z 61.0766, 60.0688 Da loss, and 72.0688 Da loss) were discovered as pertinent diagnostic fragments for precursors bearing (CH3)(2)N-N, whereas a loss of 108.0119 Da was consistent for precursors bearing (CH3)(2)NS(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 (CH3)(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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《Environmental Science & Technology: ES&T》 |2022年第4期|2345-2354|共10页
作者
Hinneh Klon D. C.; Kosaka Koji; Echigo ShinyaItoh Sadahiko;
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作者单位

Natl Inst Publ Hlth;

Kyoto Univ;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种英语
中图分类环境科学、安全科学;
关键词
NDMA precursors; N; N-dimethylhydrazine; N-dimethylamine; high-resolution MS; fragmentation patterns; DRINKING-WATER; NDMA FORMATION; WASTE-WATER; REACTION-KINETICS; ORGANIC-MATTER; OZONATION; NITROSAMINES; MECHANISMS; CHLORAMINATION; DIMETHYLAMINE;

Predictable Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Fragmentation of Ozone-Reactive N-Nitrosodimethylamine Precursors Coupled with In Silico Fragmentation and Ion Mobility-Quadrupole Time-of-Flight Facilitates Their Identification in Sewage

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