Vogel, Lukas; Fisch, Kathrin; Sperlea, Theodor; Glackin, Conor Christopher; Zschaubitz, Erik; Schulz-Bull, Detlef E; Labrenz, Matthias; Kanwischer, Marion: 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 (dataset in review)
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, 1308 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):
Related to:
Sperlea, Theodor (2025): FR-FCM-Z8AR: OTC-Genomics [dataset]. FlowRepository, http://flowrepository.org/id/FR-FCM-Z8AR
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 values 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 | - | - | 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-(2,4-dichlorophenoxy)acetic acid [ng/l]; ""#3.6"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 8 | - | - | 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)acetic acid [ng/l]; ""#4.3"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 9 | - | - | 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 [ng/l]; ""#2.5"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 10 | - | - | 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-(2,4-dichlorophenoxy)propanoic acid [ng/l] | |
| 11 | - | - | 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 [ng/l]; ""#3.3"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 12 | - | - | 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 [ng/l]; ""#4.0"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 13 | - | - | 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 [ng/l]; ""#17.5"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 14 | - | - | 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 [ng/l]; ""#8.4"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 15 | - | - | 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-2?6,1,3-benzothiadiazin-4-one [ng/l]; ""#1.6"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 16 | - | - | 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 [ng/l]; ""#1.6"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 17 | - | - | 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 [ng/l]; ""#2.9"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 18 | - | - | 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 [ng/l]; ""#5.1"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 19 | - | - | 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 [ng/l]; ""#3.0"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 20 | - | - | 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 [ng/l]; ""#4.2"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 21 | - | - | 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 [ng/l]; ""#2.4"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 22 | - | - | 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 [ng/l] | |
| 23 | - | - | 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 [ng/l]; ""#2.7"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 24 | - | - | 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 [ng/l]; ""#4.1"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 25 | - | - | 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 [ng/l]; ""#2.0"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 26 | - | - | 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 [ng/l] | |
| 27 | - | - | 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 [ng/l]; ""#3.1"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 28 | - | - | 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 [ng/l]; ""#2.5"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 29 | - | - | 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 [ng/l]; ""#3.1"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 30 | - | - | 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 [ng/l]; ""#4.6"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 31 | - | - | 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 [ng/l]; ""#7.9"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 32 | - | - | 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 [ng/l]; ""#2.1"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 33 | - | - | 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 [ng/l]; ""#7.2"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 34 | - | - | 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 [ng/l]; ""#8.0"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 35 | - | - | 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(4-hydroxyphenyl)methanone [ng/l]; ""#7.9"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 36 | - | - | 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 [ng/l]; ""#10.2"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 37 | - | - | 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 [ng/l] | |
| 38 | - | - | 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 [ng/l] | |
| 39 | - | - | 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-(benzotriazol-2-yl)-4-methylphenol [ng/l]; ""#7.8"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 40 | - | - | 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)-benoate [ng/l]; ""#9.4"" means data point is (LOD+LOQ)/2 because LOD < data point < LOQ (LOD = limit of detection, LOQ = limit of quantification) | |
| 41 | - | - | 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 [ng/l]; ""#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) (License comes into effect after moratorium ends)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
45466 data points
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