naa a22 4500 510738494 CHVBK 20180411083019.0 cr unu---uuuuu 180411e20130601xx s 000 0 eng 10.1007/s12127-013-0129-1 doi (NATIONALLICENCE)springer-10.1007/s12127-013-0129-1 Structure-drift time relationships in ion mobility mass spectrometry [Elektronische Daten] [Maíra Fasciotti, Priscila Lalli, Gabriel Heerdt, Rafael Steffen, Yuri Corilo, Gilberto de Sá, Romeu Daroda, Francisco Reis, Nelson Morgon, Rosana Pereira, Marcos Eberlin, Clécio Klitzke] Ion mobility spectrometry (IMS) separates ions while they travel through a buffer gas under the influence of an electrical field. The separation is affected by mass and charge but most particularly by shape (collision cross section). When coupled to MS, IMS-MS offers therefore a powerful tool for structural elucidation and isomer separation. Systematic studies aimed to compare and quantitate the effects of structural changes on drift time such as length and ramification of carbon chain, unsaturation, geometrical isomerism (cis/trans isomers for instance), cyclization and ring size are, however, scarce. Herein we used traveling wave ion mobility mass spectrometry (TWIM-MS) to systematically evaluate the relationship between structure and drift time. For that, a series of deprotonated carboxylic acids were used as model ions with a carboxylate "charge tag” for gas phase MS manipulation. Carboxylic acids showed a near linear correlation between the increase of carbon number and the increase of collision cross section (CCS). The number of double bonds changes slightly the CCS of unsaturated acids. No differences in drift time and no significant differences in CCS of cis- and trans-double bond of oleic and elaidic acids were observed. Cyclization considerably reduces the CCS. In cyclic carboxylic acids, the increase of double bonds and aromatization significantly reduces the CCS and the drift times. The use of a more polarizable drift gas, CO2, improved in some cases the separation, as for biomarker isomers of steranoic acids. The β-isomer (cis-decaline) has smaller CCS and therefore displayed lower drift time compared to the α-isomer (trans-decaline). Structural changes revealed by calculations were correlated with trends in drift times. Springer-Verlag Berlin Heidelberg, 2013 Ion mobility mass spectrometry nationallicence TWIM-MS nationallicence Carboxylic acids nationallicence Naphthenic acids nationallicence Acid biomarkers nationallicence Fasciotti Maíra ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Lalli Priscila ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Heerdt Gabriel Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Steffen Rafael Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Corilo Yuri ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut de Sá Gilberto National Institute of Metrology - INMETRO, Division of Chemical Metrology, 25250-020, Duque de Caxias, RJ, Brazil aut Daroda Romeu National Institute of Metrology - INMETRO, Division of Chemical Metrology, 25250-020, Duque de Caxias, RJ, Brazil aut Reis Francisco Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Morgon Nelson Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Pereira Rosana ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Eberlin Marcos ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut Klitzke Clécio ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut International Journal for Ion Mobility Spectrometry Springer-Verlag 16/2(2013-06-01), 117-132 1435-6163 16:2<117 2013 16 12127 https://doi.org/10.1007/s12127-013-0129-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12127-013-0129-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fasciotti Maíra ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Lalli Priscila ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Heerdt Gabriel Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Steffen Rafael Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Corilo Yuri ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- de Sá Gilberto National Institute of Metrology - INMETRO, Division of Chemical Metrology, 25250-020, Duque de Caxias, RJ, Brazil aut NATIONALLICENCE 700 1- Daroda Romeu National Institute of Metrology - INMETRO, Division of Chemical Metrology, 25250-020, Duque de Caxias, RJ, Brazil aut NATIONALLICENCE 700 1- Reis Francisco Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Morgon Nelson Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Pereira Rosana ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Eberlin Marcos ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 700 1- Klitzke Clécio ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas - UNICAMP, 13083-970, Campinas, SP, Brazil aut NATIONALLICENCE 773 0- International Journal for Ion Mobility Spectrometry Springer-Verlag 16/2(2013-06-01), 117-132 1435-6163 16:2<117 2013 16 12127 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer