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

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.

本研究对天然石油渗漏样本进行了分析，该样本取自2007年在加利福尼亚南部海岸圣巴巴拉盆地发现的水下沥青火山（Il Duomo (#4332-1)）。大气压光电离（APPI）傅里叶变换离子回旋共振质谱（FT-ICR MS）具备超高分辨率与亚ppm级质量误差（<50 ppb），可用于识别镍卟啉同位素以实现明确的元素组成归属。本数据集报告了对Il Duomo样本执行正离子模式APPI FT-ICR MS分析的结果：在200至1196.28 m/z范围内共检测到73959个峰。此外，数据集还包含源自宽带APPI FT-ICR的镍及钒氧卟啉质谱数据，这些数据可解析同量异位素重叠，从而确认镍与钒氧卟啉的元素精细结构。