title: Petroleomics by Direct Analysis in Real Time-Mass Spectrometry.
abstract: The analysis of crude oil and its fractions by applying ambient ionization techniques remains underexplored in mass spectrometry (MS). Direct analysis in real time (DART) in the positive-ion mode was coupled to a linear quadrupole ion trap Orbitrap mass spectrometer (LTQ Orbitrap) to analyze crude oil, paraffin samples, and porphyrin standard compounds. The ionization parameters of DART-MS were optimized for crude oil analysis. DART-MS rendered the optimum conditions of the operation using paper as the substrate, T = 400°C, helium as the carrier gas, and a sample concentration ≥6 mg mL(-1). In the crude oils analysis, the DART(+)-Orbitrap mass spectra detected the typical N, NO, and O-containing compounds. In the paraffin samples, oxidized hydrocarbon species (Ox classes, where x = 1-4) with double-bond equivalent of 1-4 were detected, and their structures and connectivity were confirmed by collision-induced dissociation (CID) experiments. DART(+)-MS has identified the porphyrin standard compounds as [M + H](+) ions of m/z 615.2502 and 680.1763, where M = C44H30N4 and C44H28N4OV, respectively, based on the formula assignment and by phenyl losses observed on CID experiments.
authors.affiliation: Laboratório de Petroleômica e Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910, Vitória, ES, Brazil. wandersonromao@gmail.com.|Instituto Federal de Educação, Ciência e Tecnologia do Espírito Santo, 29106-010, Vila Velha, ES, Brazil. wandersonromao@gmail.com.
authors.forename: Wanderson
authors.initials: W
authors.lastname: Romão
authors.affiliation: Laboratório de Petroleômica e Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910, Vitória, ES, Brazil.
authors.forename: Lilian V
authors.initials: LV
authors.lastname: Tose
authors.affiliation: Instituto de Química, Universidade Federal de Goiás, 74001-970, Goiânia, GO, Brazil.
authors.forename: Boniek G
authors.initials: BG
authors.lastname: Vaz
authors.affiliation: LCABIE-IPREM, Université de Pau et des Pays de l'Adour, Hélioparc, 2 Av. Pr. Angot, 64053, Pau CEDEX, France.|TOTAL Raffinage Chimie, TRTG, BP 27, 76700, Harfleur, France.
authors.forename: Sara G
authors.initials: SG
authors.lastname: Sama
authors.affiliation: LCABIE-IPREM, Université de Pau et des Pays de l'Adour, Hélioparc, 2 Av. Pr. Angot, 64053, Pau CEDEX, France.
authors.forename: Ryszard
authors.initials: R
authors.lastname: Lobinski
authors.affiliation: TOTAL Raffinage Chimie, TRTG, BP 27, 76700, Harfleur, France.
authors.forename: Pierre
authors.initials: P
authors.lastname: Giusti
authors.affiliation: LFR-R, Université de Pau et des Pays de l'Adour, Av. de l'Université, BP 576, 64012, Pau CEDEX, France.
authors.forename: Hervé
authors.initials: H
authors.lastname: Carrier
authors.affiliation: LCABIE-IPREM, Université de Pau et des Pays de l'Adour, Hélioparc, 2 Av. Pr. Angot, 64053, Pau CEDEX, France. brice.bouyssiere@univ-pau.fr.
authors.forename: Brice
authors.initials: B
authors.lastname: Bouyssiere
keywords: Ambient mass spectrometry; Crude oil; DART; Paraffin; Porphyrin