Vogel, Lukas; Fisch, Kathrin; Sperlea, Theodor; Glackin, Conor Christopher; Zschaubitz, Erik; Schulz-Bull, Detlef E; Labrenz, Matthias; Kanwischer, Marion (2025): One-year high-resolution time series of organic trace substances in a Baltic Sea urban estuary and adjacent areas in Germany (2022–2023) [dataset]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.975100 (DOI registration in progress)
Always quote citation above when using data! You can download the citation in several formats below.
Published: 2025-06-27
Abstract:
A highly temporally and spatially resolved measurement campaign was conducted over a one-year period to analyze water samples for a total of 35 pharmaceuticals, pesticides and UV-filters. Between spring 2022 and spring 2023, surface water samples were collected twice a week at 14 sites at the Warnow estuary and its adjacent areas in Rostock, Germany, as part of the OTC-Genomics sampling campaign. The sampling area included one upstream freshwater site before the river enters the estuary, seven sampling sites along the estuary - surrounded by the urban area of Rostock - and six sites along the Baltic coastline. Sampling was conducted every Monday and Thursday, always three hours after sunrise. After enrichment with solid phase extraction, 1307 samples were analyzed using liquid chromatography–tandem mass spectrometry. Additional to the dataset included here, the same samples were analyzed for prokaryotic and eukaryotic community composition (16S and 18S rRNA gene amplicon sequencing), cell abundances (flow cytometry), and physico-chemical environmental parameters.
Keyword(s):
Supplement to:
Vogel, Lukas; Sperlea, Theodor; Fisch, Kathrin; Glackin, Conor Christopher; Zschaubitz, Erik; Schulz-Bull, Detlef E; Labrenz, Matthias; Kanwischer, Marion (in review): High-resolution sampling reveals a considerable year-round risk potential for aquatic organisms in an urban estuary of the Baltic Sea due to anthropogenic pollution mixture. Environmental Pollution
Related to:
Sperlea, Theodor; Glackin, Conor Christopher; Vogel, Lukas; Zschaubitz, Erik; Nietz, Clara; Labrenz, Matthias (2025): Flow Cytometry data gathered in a biomonitoring project in the Warnow Estuary and the Baltic Sea coast with high spatio-temporal resolution (OTC-Genomics) [dataset]. Leibniz Institute for Baltic Sea Research, https://doi.org/10.12754/DATA-2025-0005
Sperlea, Theodor; Glackin, Conor Christopher; Vogel, Lukas; Zschaubitz, Erik; Nietz, Clara; Labrenz, Matthias (2025): Physico-chemical data gathered in a biomonitoring project in the Warnow Estuary and the Baltic Sea coast with high spatio-temporal resolution (OTC-Genomics) [dataset]. Leibniz Institute for Baltic Sea Research, https://doi.org/10.12754/DATA-2025-0001
Sperlea, Theodor; Hassenrück, Christiane; Glackin, Conor Christopher; Vogel, Lukas; Zschaubitz, Erik; Nietz, Clara; Labrenz, Matthias; Loose, Carina; Elferink, Stephanie; Schröder, Henning (2025): Dynamics of an Estuarine and Brackish Coastal Biotic Community Captured in High Spatio Temporal Resolution [dataset]. European Nucleotide Archive (ENA), insdc:PRJEB88048
References:
Fisch, Kathrin; Zhang, Ruifeng; Zhou, Meng; Schulz-Bull, Detlef E; Waniek, Joanna J (2020): PPCPs - A human and veterinary fingerprint in the Pearl River delta and northern south China sea. Emerging Contaminants, 7, 10-21, https://doi.org/10.1016/j.emcon.2020.11.006
Funding:
Federal Ministry of Education and Research (BMBF), grant/award no. 03ZU1107KA: Ocean Technology Campus Rostock (OTC Genomics)
Coverage:
Median Latitude: 54.143242 * Median Longitude: 12.046437 * South-bound Latitude: 54.084149 * West-bound Longitude: 11.868971 * North-bound Latitude: 54.182483 * East-bound Longitude: 12.151006
Date/Time Start: 2022-04-21T00:00:00 * Date/Time End: 2023-04-20T00:00:00
Minimum DEPTH, water: 0 m * Maximum DEPTH, water: 0 m
Event(s):
s02M0123 (Jemnitzschleuse) * Latitude: 54.147885 * Longitude: 11.868971 * Date/Time: 2023-01-02T00:00:00 * Location: Coastal Baltic Sea, Germany * Method/Device: Bucket water sampling (BUCKET)
Comment:
"#" before value means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification); "<" means less than
Parameter(s):
| # | Name | Short Name | Unit | Principal Investigator | Method/Device | Comment |
|---|---|---|---|---|---|---|
| 1 | Event label | Event | Labrenz, Matthias | |||
| 2 | Location of event | Location | Labrenz, Matthias | |||
| 3 | Date/Time of event | Date/Time | Labrenz, Matthias | |||
| 4 | Latitude of event | Latitude | Labrenz, Matthias | |||
| 5 | Longitude of event | Longitude | Labrenz, Matthias | |||
| 6 | DEPTH, water | Depth water | m | Labrenz, Matthias | Geocode | |
| 7 | 2-(2,4-dichlorophenoxy)acetic acid | 2,4-D | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | "#3.6" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 8 | 2-(4-chloro-2-methylphenoxy)acetic acid | MCPA | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | "#4.3" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 9 | Clofibric acid | Clofibric acid | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-(4-chlorophenoxy)-2-methylpropanoic acid; "#2.5" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 10 | 2-(2,4-dichlorophenoxy)propanoic acid | Dichlorprop | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | |
| 11 | Mecoprop | Mecoprop | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-(4-chloro-2-methylphenoxy)propanoic acid; "#3.3" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 12 | Fenofibrate | Fenofibrate | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate; "#4.0" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 13 | Metoprolol | Metoprolol | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol; "#17.5" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 14 | Propranolol | Propranolol | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol; "#8.4" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 15 | Bentazone | Bentazone | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2,2-dioxo-3-propan-2-yl-1H-2λ⁶,1,3-benzothiadiazin-4-one; "#1.6" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 16 | Chlorotoluron | Chlorotoluron | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea; "#1.6" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 17 | Isoproturon | Isoproturon | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea; "#2.9" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 18 | Terbutryn | Terbutryn | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine; "#5.1" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 19 | Diuron | Diuron | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 3-(3,4-dichlorophenyl)-1,1-dimethylurea; "#3.0" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 20 | Cybutryne | Cybutryne | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine; "#4.2" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 21 | Sulfamethoxazole | Sulfamethoxazole | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; "#2.4" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 22 | Caffeine | Caffeine | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 1,3,7-trimethylpurine-2,6-dione |
| 23 | Deisopropylatrazine | Deisopropylatrazine | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine; "#2.7" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 24 | Chloridazon | Chloridazon | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 5-amino-4-chloro-2-phenylpyridazin-3-one; "#4.1" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 25 | Simazine | Simazine | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine; "#2.0" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 26 | Propyphenazone | Propyphenazone | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one |
| 27 | Carbamazepine | Carbamazepine | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | benzo[b][1]benzazepine-11-carboxamide; "#3.1" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 28 | Atrazine | Atrazine | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine; "#2.5" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 29 | Diflufenican metabolite AE-B107137 | Diflufenican metabol AE-B107137 | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid; "#3.1" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 30 | Terbuthylazine | Terbuthylazine | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine; "#4.6" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 31 | Diclofenac | Diclofenac | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-[2-(2,6-dichloroanilino)phenyl]acetic acid; "#7.9" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 32 | Diflufenican | Diflufenican | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide; "#2.1" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 33 | Trimethoprim | Trimethoprim | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine; "#7.2" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 34 | Metazachlor | Metazachlor | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide; "#8.0" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 35 | bis(4-hydroxyphenyl)methanone | 4-DHB | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | "#7.9" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 36 | Benzophenone-4 | BP-4 | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid; "#10.2" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 37 | Benzophenone-2 | BP-2 | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | bis(2,4-dihydroxyphenyl)methanone |
| 38 | Benzophenone-1 | BP-1 | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | (2,4-dihydroxyphenyl)-phenylmethanone |
| 39 | 2-(benzotriazol-2-yl)-4-methylphenol | UV-P | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | "#7.8" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 40 | 4-(Dimethylamino)benzoic acid, 2-ethylhexyl ester | OD-PABA | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | 2-ethylhexyl 4-(dimethylamino)benzoate; "#9.4" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
| 41 | Benzophenone-3 | BP-3 | ng/l | Kanwischer, Marion | Solid phase extraction (SPE) according to Fisch et al. (2020); followed by liquid chromatography - mass spectrometry (LC-MS/MS), Thermo Scientific, Accela HPLC system, Maylab Mistra Switch, TSQ vantage triple-quadrupole mass analyzer | (2-hydroxy-4-methoxyphenyl)-phenylmethanone; "#8.0" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) |
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
45466 data points
Download Data
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