Fast screening of polycyclic aromatic hydrocarbons using trapped ion mobility spectrometry - mass spectrometry

被引：0

作者：

Castellanos, A. ^{[1
]}

Benigni, P. ^{[1
]}

Hernandez, D. R. ^{[1
]}

DeBord, J. D. ^{[1
]}

Ridgeway, M. E. ^{[2
]}

Park, M. A. ^{[2
]}

Fernandez-Lima, F. ^{[1
]}

机构：

[1] Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA

[2] Bruker Daltonics Inc, Billerica, MA 01821 USA

来源：

ANALYTICAL METHODS | 2014年 / 6卷 / 23期

关键词：

GAS-CHROMATOGRAPHY; METABOLITES; PAH; IDENTIFICATION; PHENANTHRENE; IONIZATION; EXPOSURE; CHARGES; URINE;

D O I：

10.1039/c4ay01655f

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

In the present paper, we showed the advantages of trapped ion mobility spectrometry coupled to mass spectrometry (TIMS-MS) combined with theoretical calculations for fast identification (millisecond timescale) of polycyclic aromatic hydrocarbons (PAH) compounds from complex mixtures. Accurate PAH collision cross sections (CCS, in nitrogen as a bath gas) are reported for the most commonly encountered PAH compounds and the ability to separate PAH geometric isomers is shown for three isobaric pairs with mobility resolution exceeding 150 (3-5 times higher than conventional IMS devices). Theoretical candidate structures (optimized at the DFT/B3LYP level) are proposed for the most commonly encountered PAH compounds showing good agreement with the experimental CCS values (<5%). The potential of TIMS-MS for the separation and identification of PAH compounds from complex mixtures without the need of lengthy pre-separation steps is illustrated for the case of a complex soil mixture.

引用

页码：9328 / 9332

页数：5

共 30 条

[1] Elucidating Molecular Structures of Nonalkylated and Short-Chain Alkyl (n < 5, (CH2)n) Aromatic Compounds in Crude Oils by a Combination of Ion Mobility and Ultrahigh-Resolution Mass Spectrometries and Theoretical Collisional Cross-Section Calculations [J].