Abstract:

This dataset includes the semi-quantitative direct infusion data generated with a Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) with electrospray ionization negative mode (ESI(-)) from an experiment on marine microbial degradation of water-soluble polar crude oil components. Crude oil-derived polar compounds are receiving increasing attention due to their higher proportion in weathered oil, higher water solubility and potential harmful environmental impacts. However, these compounds are not amenable to GC-based analytical methods. Current knowledge on the characteristics and weathering patterns of oil-derived polar compounds relies on Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). Natural marine bacteria consortia were exposed to crude oil-derived compounds dissolved in seawater in a lab incubation study. Three sets of controls were used: (1) sterile seawater with oil-derived water-soluble compounds; (2) sterile seawater with natural marine bacteria and succinic acid, which was used as a simple carbon source instead of crude oil; and (3) seawater alone with natural marine bacteria. All incubation sets were supplemented with nutrients and kept in dark at room temperature for 14 days. This dataset includes semi-quantitative FT-ICR-MS direct infusion data, which focused on the molecular level chemical composition of the incubation media.

Suggested Citation:

Kujawsinski, Elizabeth. 2016. Marine microbial degradation of water-soluble crude oil components by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) with electrospray ionization negative mode (ESI(-)) direct infusion data. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7RV0KMZ

Publications:

Liu, Y., & Kujawinski, E. B. (2015). Chemical Composition and Potential Environmental Impacts of Water-Soluble Polar Crude Oil Components Inferred from ESI FT-ICR MS. PLoS ONE, 10(9), e0136376. doi:10.1371/journal.pone.0136376

Purpose:

This study aims to couple, FT-ICR-MS analysis with emerging metabolomics techniques to characterize the metabolic products of petroleum weathering.

Data Parameters and Units:

Observed mass (Da) IUPAC mass (nominal IUPAC mass) ng/mL Note on sample name abbreviation: Ex = external metabolite; Int = internal metabolite; VSW = Vineyard sound seawater; WSF = water-soluble fraction; VSW BN = Vineyard sound seawater incubated with bacteria and nutrients; VSW BNS = Vineyard sound seawater incubate with bacteria, nutrients, and succinic acid WSF N only = Water-soluble fraction incubated with nutrient only. It should be noted that these samples should be ignored due to bacterial contamination; Unit: Unitless Two worksheets are included in each Excel file. “Aligned peak table” includes aligned peaks observed from all samples from each extraction type. DCM1 is the first dichloromethane extraction, DCM2 is the second dichloromethane extraction, and PPL is the direct solid phase extraction without prior DCM extractions. For the full method in generating all the extractions, please see Liu and Kujawinski (2015). “Assigned formulas” includes formulas assigned for the masses observed in this study. “NaN” stands for “not a number”, i.e. no formulas assigned. This data is freely available upon request from Elizabeth Kujawinski upon acceptance of publications related to this study. Reference Liu Y, Kujawinski EB (2015) Chemical Composition and Potential Environmental Impacts of Water-Soluble Polar Crude Oil Components Inferred from ESI FT-ICR MS. PLoS ONE 10(9): e0136376. doi:10.1371/journal.pone.013637

Methods:

DCM1 = extracted with dichloromethane 3 times Samples:DCM (1:3 v:v) DCM2 = DCM1 acidified to approx. pH 3 then extracted with dichloromethane 3 times Samples:DCM (1:3 v:v) PPL = solid phase extraction resin with 100% methanol

Instruments:

Sample analysis hybrid 7.0 T linear ion trap (LTQ) Fourier transform ion cyclotron mass spectrometer with electrospray ionization negative mode (FT-ICR-MS ESI(-)) at 400,000 resolving power Xcalibur 2.0 package Compound identification algorithm to assign elemental formulas

Individual Files: