Abstract:

We investigated a sample from a natural petroleum seep, an underwater asphalt volcano (Il Duomo (#4332-1)) discovered in 2007 off the coast of southern California in the Santa Barbara basin. Atmospheric pressure photoionization (APPI) Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) provides ultrahigh resolving power and subppm mass error(<50 ppb) to identify nickel porphyrin isotopes for unambiguous elemental composition assignment. This dataset reports the results of positive mode APPI FT-ICR MS preformed on the Il Duomo sample. In total 73959 peaks were found between 200 and 1196.28 m/z. Additionally, nickel and vanadyl petrorphyrin mass spectrum data from broadband APPI FT-ICR are included. These data resolve isobaric overlaps to confirm elemental fine structure of nickel and vanadyl porpyhrins.

Suggested Citation:

Amy McKenna. 2016. Dataset for: Unprecedented Ultrahigh resolution FT-ICR Mass Spectrometry and Parts-Per-Billion Mass Accuracy Enable Direct Characterization of Nickel and Vanadyl Porphyrins in Petroleum from Natural Seeps. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7833Q16

Publications:

McKenna, A. M., Williams, J. T., Putman, J. C., Aeppli, C., Reddy, C. M., Valentine, D. L., … Rodgers, R. P. (2014). Unprecedented Ultrahigh Resolution FT-ICR Mass Spectrometry and Parts-Per-Billion Mass Accuracy Enable Direct Characterization of Nickel and Vanadyl Porphyrins in Petroleum from Natural Seeps. Energy Fuels, 28(4), 2454–2464. doi:10.1021/ef5002452

Purpose:

To characterize the structural diversity of petroporphyrins derived from natural petroleum seeps.

Data Parameters and Units:

peak number, mass, Rel abundance = relative abundance, RP, Kendrick Mass, Nom. Mass = Nominal Mass: Mass of a molecular ion or molecule calculated using the isotope mass of the most abundant constituent element isotope of each element rounded to the nearest integer value and multiplied by the number of atoms of each element (Dalton), Odd/Even, Nom. Z = nominal charge, KMD = Kendrick Mass Defect (exact Kendrick Mass subtracted from the nominal (integer) Kendrick Mass) , Series Fit, DBE = double bond equivalent, group, molecular formula

Methods:

Sample was finely ground with a mortar and pestle and dissolved in toluene (500 ug/mL) and diluted to a final concentration of 125 ug/mL prior to APPI FT-ICR MS analysis.

Instruments:

atmospheric pressure photoionization source (Thermo-Fisher Scientific) - tube lens set to 50 V, heated metal capillary current 4.5 A; Fourier Transform Ion Cyclotron Resonance Mass Spectrometer equipped with 22 cm horizontal room temperature 9.4 T superconducting solenoid magnet

Individual Files: