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Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS

Description: The 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). Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Mass spectra were obtained with liquid chromatography coupled to a Fourier-transform Orbitrap mass spectrometer (LC-FT-Orbitrap-MS) with negative electrospray ionisation. A Q-Exactive Plus (Thermo Fisher Scientific, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (UPLC, Vanquish, Thermo Fisher Scientific, 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 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the Xcalibur software package (Thermo Electron Corporation).

Global identifier: 

Doi(
    "10.1594/PANGAEA.974709",
)

Types: 
Measurements(
    Measurements {
        domain: Unspecified,
        station: None,
        measured_variables: [
            "Event label",
            "Latitude of event",
            "Longitude of event",
            "DEPTH, water",
            "Sample ID",
            "Mass-to-charge ratio",
            "Intensity",
            "Retention time",
            "Signal/noise ratio",
            "Peak resolution",
        ],
        methods: [
            "Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS",
            "Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS",
            "Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS",
            "Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS",
            "Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS",
        ],
    },
)
Dataset

Origins: /Wissenschaft/PANGAEA

Tags: Ameise ? Ammonium ? Rohwasser ? Geografische Koordinaten ? Software ? Organisches Material ? Chromatografie ? Daten ? Meeresoberfläche ? Wasserprobe ? Wasser ? Verpackung ? Wasserstand ? Gewässer ? Nordsee ? Dissolved Organic Matter ? Fourier-transform ion cyclotron mass spectrometry ? Orbitrap ? liquid chromatography high-resolution mass spectrometry ? molecular composition ?

Region: AquaDom & SEA LIFE Berlin

Bounding boxes: -55.3448° .. 7.8711° x -67.5633° .. 54.1447° 13.4036° .. 13.4036° x 52.52005° .. 52.52005°

License: cc-by/4.0

Language: Englisch/English

Organisations

Persons

Issued: 2025-04-24

Modified: 2025-04-24

Time ranges: 2004-12-29 - 2004-12-29

Resources

Status

Quality score

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