Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?

Pharmaceuticals, Hormones, and Other Organic Wastewater Contaminants in U.S. Streams, 1999–2000: A National Reconnaissance

Kolpin, D. W., Furlong, E. T., Meyer, M. T., Thurman, E. M., Zaugg, S. D., Barber, L. B., & Buxton, H. T. (2002) · Environmental Science & Technology · doi:10.1021/es011055j · Cited by 7,953

Electrospray Ionization for Mass Spectrometry of Large Biomolecules

Fenn, J. B., Mann, M., Meng, C. K., Wong, S. F., & Whitehouse, C. M. (1989) · Science · doi:10.1126/science.2675315 · Cited by 7,634

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

Wang, M., Carver, J. J., Phelan, V. V., Sanchez, L. M., Garg, N., Peng, Y., Nguyen, D. D., Watrous, J., Kapono, C. A., Luzzatto-Knaan, T., et al. (2016) · Nature Biotechnology · doi:10.1038/nbt.3597 · Cited by 4,629

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

Schymanski, E. L., Jeon, J., Gulde, R., Fenner, K., Ruff, M., Singer, H. P., & Hollender, J. (2014) · Environmental Science & Technology · doi:10.1021/es5002105 · Cited by 4,519

The Challenge of Micropollutants in Aquatic Systems

Schwarzenbach, R. P., Escher, B. I., Fenner, K., Hofstetter, T. B., Johnson, C. A., von Gunten, U., & Wehrli, B. (2006) · Science · doi:10.1126/science.1127291 · Cited by 3,704

Pharmaceuticals and endocrine disrupting compounds in U.S. drinking water

Benotti, M. J., Trenholm, R. A., Vanderford, B. J., Holady, J. C., Stanford, B. D., & Snyder, S. A. (2009) · Environmental Science & Technology · doi:10.1021/es801845a · Cited by 1,681

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

Ruttkies, C., Schymanski, E. L., Wolf, S., Hollender, J., & Neumann, S. (2016) · Journal of Cheminformatics · doi:10.1186/s13321-016-0115-9 · Cited by 1,052

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

Schymanski, E. L., Singer, H. P., Slobodnik, J., Ipolyi, I. M., Oswald, P., Krauss, M., Schulze, T., Haglund, P., Letzel, T., Grosse, S., et al. (2015) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-015-8681-7 · Cited by 703

Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects

Vinaixa, M., Schymanski, E. L., Neumann, S., Navarro, M., Salek, R. M., & Yanes, O. (2016) · TrAC Trends in Analytical Chemistry · doi:10.1016/j.trac.2015.09.005 · Cited by 562

Identifying New Persistent and Bioaccumulative Organics Among Chemicals in Commerce

Howard, P. H., & Muir, D. C. G. (2010) · Environmental Science & Technology · doi:10.1021/es903383a · Cited by 431

Mind the gap: persistent and mobile organic compounds—water contaminants that slip through

Reemtsma, T., Berger, U., Arp, H. P. H., Gallard, H., Knepper, T. P., Neumann, M., Quintana, J. B., & Voogt, P. D. (2016) · Environmental Science & Technology · doi:10.1021/acs.est.6b03338 · Cited by 424

Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry

Schymanski, E. L., Singer, H. P., Longrée, P., Loos, M., Ruff, M., Stravs, M. A., Ripollés Vidal, C., & Hollender, J. (2014) · Environmental Science & Technology · doi:10.1021/es4044374 · Cited by 414

Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS

Gago-Ferrero, P., Schymanski, E. L., Bletsou, A. A., Aalizadeh, R., Hollender, J., & Thomaidis, N. S. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b03454 · Cited by 352

High-Throughput Identification of Microbial Transformation Products of Organic Micropollutants

Helbling, D. E., Hollender, J., Kohler, H.-P. E., Singer, H., & Fenner, K. (2010) · Environmental Science & Technology · doi:10.1021/es100970m · Cited by 303

Current use of high-resolution mass spectrometry in the environmental sciences

Hernández, F., Sancho, J. V., Ibáñez, M., Abad, E., Portolés, T., & Mattioli, L. (2012) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-012-5844-7 · Cited by 283

Quantitative target and systematic non-target analysis of polar organic micro-pollutants along the river Rhine using high-resolution mass-spectrometry – Identification of unknown sources and compounds

Ruff, M., Mueller, M. S., Loos, M., & Singer, H. P. (2015) · Water Research · doi:10.1016/j.watres.2015.09.017 · Cited by 264

Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

Hug, C., Ulrich, N., Schulze, T., Brack, W., & Krauss, M. (2014) · Environmental Pollution · doi:10.1016/j.envpol.2013.07.048 · Cited by 252

The current role of high-resolution mass spectrometry in food analysis

Kaufmann, A. (2012) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-011-5629-4 · Cited by 207

Organic compounds in an industrial Wastewater: a case study of their environmental impact

Jungclaus, G., Avila, V., & Hites, R. (1978) · Environmental Science & Technology · doi:10.1021/es60137a015 · Cited by 205

Alleviating the Reference Standard Dilemma Using a Systematic Exact Mass Suspect Screening Approach with Liquid Chromatography-High Resolution Mass Spectrometry

Moschet, C., Piazzoli, A., Singer, H., & Hollender, J. (2013) · Analytical Chemistry · doi:10.1021/ac4021598 · Cited by 191

Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring

Rager, J. E., Strynar, M. J., Liang, S., McMahen, R. L., Richard, A. M., Grulke, C. M., Wambaugh, J. F., Isaacs, K. K., Judson, R., Williams, A. J., et al. (2016) · Environment International · doi:10.1016/j.envint.2015.12.008 · Cited by 189

Organic compounds in the Delaware River

Sheldon, L. S., & Hites, R. A. (1978) · Environmental Science & Technology · doi:10.1021/es60146a006 · Cited by 180

Critical Assessment of Small Molecule Identification 2016: automated methods

Schymanski, E. L., Ruttkies, C., Krauss, M., Brouard, C., Kind, T., Dührkop, K., Allen, F., Vaniya, A., Verdegem, D., Böcker, S., et al. (2017) · Journal of Cheminformatics · doi:10.1186/s13321-017-0207-1 · Cited by 177

High-Resolution Mass Spectrometric Identification and Quantification of Glucocorticoid Compounds in Various Wastewaters in The Netherlands

Schriks, M., van Leerdam, J. A., van der Linden, S. C., van der Burg, B., van Wezel, A. P., & de Voogt, P. (2010) · Environmental Science & Technology · doi:10.1021/es100013x · Cited by 174

Current and Future Perspectives on the Structural Identification of Small Molecules in Biological Systems

Dias, D., Jones, O., Beale, D., Boughton, B., Benheim, D., Kouremenos, K., Wolfender, J.-L., & Wishart, D. (2016) · Metabolites · doi:10.3390/metabo6040046 · Cited by 161

Trends in the application of high-resolution mass spectrometry for human biomonitoring: An analytical primer to studying the environmental chemical space of the human exposome

Andra, S. S., Austin, C. E., Patel, D., Dolios, G., Awawda, M. H., & Arora, M. (2017) · Environment International · doi:10.1016/j.envint.2016.11.026 · Cited by 160

Prioritizing Unknown Transformation Products from Biologically-Treated Wastewater Using High-Resolution Mass Spectrometry, Multivariate Statistics, and Metabolic Logic

Schollée, J. E., Schymanski, E., Avak, S. E., Loos, M., & Hollender, J. (2015) · Analytical Chemistry · doi:10.1021/acs.analchem.5b02905 · Cited by 153

Biotransformation of Benzotriazoles: Insights from Transformation Product Identification and Compound-Specific Isotope Analysis

Huntscha, S., Hofstetter, T. B., Schymanski, E. L., Spahr, S., & Hollender, J. (2014) · Environmental Science & Technology · doi:10.1021/es405694z · Cited by 140

Nontargeted Comprehensive Two-Dimensional Gas Chromatography/Time-of-Flight Mass Spectrometry Method and Software for Inventorying Persistent and Bioaccumulative Contaminants in Marine Environments

Hoh, E., Dodder, N. G., Lehotay, S. J., Pangallo, K. C., Reddy, C. M., & Maruya, K. A. (2012) · Environmental Science & Technology · doi:10.1021/es301139q · Cited by 138

Identification of Synthetic Steroids in River Water Downstream from Pharmaceutical Manufacture Discharges Based on a Bioanalytical Approach and Passive Sampling

Creusot, N., Aït-Aïssa, S., Tapie, N., Pardon, P. R., Brion, F., Sánchez, W., Thybaud, É., Porcher, J., & Budzinski, H. (2014) · Environmental Science & Technology · doi:10.1021/es405313r · Cited by 137

Data-driven prioritization of chemicals for various water types using suspect screening LC-HRMS

Sjerps, R., Vughs, D., van Leerdam, J. A., ter Laak, T. L., & van Wezel, A. P. (2016) · Water Research · doi:10.1016/j.watres.2016.02.034 · Cited by 113

Polyhalogenated Carbazoles in Sediments of Lake Michigan: A New Discovery

Guo, J., Chen, D., Potter, D., Rockne, K. J., Sturchio, N. C., Giesy, J. P., & Li, A. (2014) · Environmental Science & Technology · doi:10.1021/es503936u · Cited by 111

Trends in liquid chromatography coupled to high-resolution mass spectrometry for multi-residue analysis of organic micropollutants in aquatic environments

Vergeynst, L., Langenhove, H. R. V., & Demeestere, K. (2015) · TrAC Trends in Analytical Chemistry · doi:10.1016/j.trac.2015.01.010 · Cited by 111

Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments

Chiaia‐Hernández, A. C., Schymanski, E., Kumar, P., Singer, H., & Hollender, J. (2014) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-014-8166-0 · Cited by 110

Use of electron ionization and atmospheric pressure chemical ionization in gas chromatography coupled to time-of-flight mass spectrometry for screening and identification of organic pollutants in waters

Portolés, T., Mol, J. G. J., Sancho, J. V., & Hernández, F. J. (2014) · Journal of Chromatography A · doi:10.1016/j.chroma.2014.03.001 · Cited by 93

A new approach to data evaluation in the non-target screening of organic trace substances in water analysis

Müller, A., Schulz, W. W., Rück, W., & Weber, W. H. (2011) · Chemosphere · doi:10.1016/j.chemosphere.2011.07.009 · Cited by 90

Oxidation of cetirizine, fexofenadine and hydrochlorothiazide during ozonation: Kinetics and formation of transformation products

Borowska, E., Bourgin, M., Hollender, J., Kienle, C., McArdell, C. S., & von Gunten, U. (2016) · Water Research · doi:10.1016/j.watres.2016.02.020 · Cited by 90

Tracing Nitrogenous Disinfection Byproducts after Medium Pressure UV Water Treatment by Stable Isotope Labeling and High Resolution Mass Spectrometry

Kolkman, A., Martijn, B. J., Vughs, D., Baken, K. A., & van Wezel, A. P. (2015) · Environmental Science & Technology · doi:10.1021/es506063h · Cited by 88

Contaminant screening of wastewater with HPLC-IM-qTOF-MS and LC+LC-IM-qTOF-MS using a CCS database

Stephan, S., Hippler, J., Köhler, T., Deeb, A. A., Schmidt, T. C., & Schmitz, O. J. (2016) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-016-9820-5 · Cited by 88

Identification strategy for unknown pollutants using high-resolution mass spectrometry: Androgen-disrupting compounds identified through effect-directed analysis

Weiss, J. M., Simon, E., Stroomberg, G. J., de Boer, R., de Boer, J., van der Linden, S. C., Leonards, P. E. G., & Lamoree, M. H. (2011) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-011-4939-x · Cited by 84

Natural Gas Residual Fluids: Sources, Endpoints, and Organic Chemical Composition after Centralized Waste Treatment in Pennsylvania

Getzinger, G. J., O’Connor, M. P., Hoelzer, K., Drollette, B. D., Karatum, O., Deshusses, M. A., Ferguson, P. L., Elsner, M., & Plata, D. L. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b00471 · Cited by 84

Assessment ofN-Oxide Formation during Wastewater Ozonation

Merel, S., Lege, S., Heras, J. E. Y., & Zwiener, C. (2016) · Environmental Science & Technology · doi:10.1021/acs.est.6b02373 · Cited by 83

Direct Coupling of Thin-Layer Chromatography with a Bioassay for the Detection of Estrogenic Compounds: Applications for Effect-Directed Analysis

Buchinger, S., Spira, D., Bröder, K., Schlüsener, M. P., Ternes, T. A., & Reifferscheid, G. (2013) · Analytical Chemistry · doi:10.1021/ac4010925 · Cited by 81

Non-target analysis of household dust and laundry dryer lint using comprehensive two-dimensional liquid chromatography coupled with time-of-flight mass spectrometry

Ouyang, X., Weiss, J. M., de Boer, J., Lamoree, M. H., & Leonards, P. E. G. (2017) · Chemosphere · doi:10.1016/j.chemosphere.2016.09.107 · Cited by 68

LC-HRMS Suspect Screening for Detection-Based Prioritization of Iodinated Contrast Media Photodegradates in Surface Waters

Žonja, B., Delgado, A., Pérez, S., & Barceló, ‪. (2015) · Environmental Science & Technology · doi:10.1021/es505250q · Cited by 68

General strategies to increase the repeatability in non-target screening by liquid chromatography-high resolution mass spectrometry

Bader, T., Schulz, W. W., Kümmerer, K., & Winzenbacher, R. (2016) · Analytica Chimica Acta · doi:10.1016/j.aca.2016.06.030 · Cited by 59

Comprehensive two-dimensional liquid chromatography coupled to high resolution time of flight mass spectrometry for chemical characterization of sewage treatment plant effluents

Ouyang, X., Leonards, P. E. G., Legler, J., van der Oost, R., de Boer, J., & Lamoree, M. H. (2015) · Journal of Chromatography A · doi:10.1016/j.chroma.2014.12.075 · Cited by 51

Power of isotopic fine structure for unambiguous determination of metabolite elemental compositions: In silico evaluation and metabolomic application

Nagao, T., Yukihira, D., Fujimura, Y., Saito, K., Takahashi, K., Miura, D., & Wariishi, H. (2014) · Analytica Chimica Acta · doi:10.1016/j.aca.2014.01.032 · Cited by 46

Screening for pharmaco‐toxicologically relevant compounds in biosamples using high‐resolution mass spectrometry: a ‘metabolomic’ approach to the discrimination between isomers

Liotta, E., Gottardo, R., Bertaso, A., et al. (2009) · Journal of Mass Spectrometry · doi:10.1002/jms.1710 · Cited by 45

Linking mutagenic activity to micropollutant concentrations in wastewater samples by partial least square regression and subsequent identification of variables

Hug, C., Sievers, M., Ottermanns, R., Hollert, H., Brack, W., & Krauss, M. K. V. (2015) · Chemosphere · doi:10.1016/j.chemosphere.2015.05.072 · Cited by 42

Comparing targeted and non-targeted high-resolution mass spectrometric approaches for assessing advanced oxidation reactor performance

Parry, E., & Young, T. M. (2016) · Water Research · doi:10.1016/j.watres.2016.07.056 · Cited by 39

Electrochemistry Combined with LC–HRMS: Elucidating Transformation Products of the Recalcitrant Pharmaceutical Compound Carbamazepine Generated by the White-Rot Fungus Pleurotus ostreatus

Seiwert, B., Golan, N., Weidauer, C., Riemenschneider, C., Chefetz, B., Hadar, Y., & Reemtsma, T. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b02229 · Cited by 37

Rapid activity-directed screening of estrogens by parallel coupling of liquid chromatography with a functional gene reporter assay and mass spectrometry

Jonker, W., Lamoree, M. H., Houtman, C. J., Hamers, T., Somsen, G. W., & Kool, J. (2015) · Journal of Chromatography A · doi:10.1016/j.chroma.2015.06.012 · Cited by 36

Nontargeted detection and identification of (aromatic) amines in environmental samples based on diagnostic derivatization and LC-high resolution mass spectrometry

Muz, M., Ost, N., Kühne, R., Schüürmann, G., Brack, W., & Krauss, M. K. V. (2016) · Chemosphere · doi:10.1016/j.chemosphere.2016.09.138 · Cited by 30

Statistical Approaches for LC-HRMS Data To Characterize, Prioritize, and Identify Transformation Products from Water Treatment Processes

Schollée, J. E., Schymanski, E., & Hollender, J. (2016) · ACS symposium series · doi:10.1021/bk-2016-1241.ch004 · Cited by 22

A ubiquitous tire rubber–derived chemical induces acute mortality in coho salmon

Tian, Z., Zhao, H., Peter, K. T., Gonzalez, M., Wetzel, J., Wu, C., Hu, X., Prat, J., Mudrock, E., Hettinger, R., et al. (2021) · Science · doi:10.1126/science.abd6951 · Cited by 1,604

Deep Dive into Plastic Monomers, Additives, and Processing Aids

Wiesinger, H., Wang, Z., & Hellweg, S. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.1c00976 · Cited by 724

Emerging contaminants: A One Health perspective

Wang, F., Xiang, L., Sze-Yin Leung, K., Elsner, M., Zhang, Y., Guo, Y., Pan, B., Sun, H., An, T., Ying, G., et al. (2024) · The Innovation · doi:10.1016/j.xinn.2024.100612 · Cited by 639

A mass estimate of perfluoroalkyl substance (PFAS) release from Australian wastewater treatment plants

Gallen, C., Eaglesham, G., Drage, D., Nguyen, T. H., & Mueller, J. F. (2018) · Chemosphere · doi:10.1016/j.chemosphere.2018.06.024 · Cited by 273

Using High-Resolution Mass Spectrometry to Identify Organic Contaminants Linked to Urban Stormwater Mortality Syndrome in Coho Salmon

Peter, K. T., Tian, Z., Wu, C., Lin, P., White, S., Du, B., McIntyre, J. K., Scholz, N. L., & Kolodziej, E. P. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.8b03287 · Cited by 254