10.1594/PANGAEA.974712Moye, FabianFabianMoye0000-0002-4632-5033University of BremenBareth, MarloMarloBarethKoch, Boris PBoris PKoch0000-0002-8453-731XAlfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, BremerhavenTebben, JanJanTebben0000-0002-2780-2236Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, BremerhavenHarder, TilmannTilmannHarder0000-0003-3173-6806PANGAEA2025Dissolved Organic MatterFourier-transform ion cyclotron mass spectrometryliquid chromatography high-resolution mass spectrometrymolecular compositionOrbitrap2004-12-29T12:25:00Bundled Publication of Datasets10.1002/rcm.1004310.2312/BzPM_0551_200710.1016/j.marchem.2010.12.00610.1016/j.marchem.2008.05.00810.1002/rcm.83154 datasetsapplication/zipCreative Commons Attribution 4.0 InternationalThe unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). 160 L sea water was filtered with 0.2 µm filter cartridges, acidified to pH 2 and pumped through 60 mL solid phase extraction cartridges (PPL, 5 g). DOM was eluted with 40 mL MeOH and stored at -18 °C. Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Sea water was filtered over 0.2 µm PTFE (Whatman), acidified to pH 2 and extracted with PPL cartridges. After elution with methanol, extracts are stored at -18 °C until measurement to minimize esterification (Flerus et al., 2011). The molecular composition was obtained by two mass spectrometric platforms with negative electrospray ionisation: 1) Fourier Transform Orbitrap mass spectrometer (FT-Orbitrap-MS; Q-Exactive Plus, Thermo Fisher Scientific, Bremen, Germany) coupled to ultra-high performance liquid chromatography (UPLC, Vanquish, Thermo Fisher Scientific, Bremen, Germany); 2) Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS; 7 Tesla scimaX MRMS system, Bruker Daltonics GmbH & Co. KG, Bremen, Germany) coupled to UPLC (Elute LC, Bruker Daltonics GmbH & Co. KG, Bremen, Germany). Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %.-55.34487.8711-67.563354.1447Helmholtz Association of German Research Centreshttps://doi.org/10.13039/501100001656HIDSS-0005Helmholtz School for Marine Data Science (MarData)