Quantitative aspects of analyzing small molecules - monitoring singly or doubly charged ions?: A case study of ximelagatran.

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Fältnamn	Indikatorer	Metadata
000		03244naa a2200421 4500
001		oai:DiVA.org:uu-110320
003		SwePub
008		091110s2010 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-1103202 URI
024	7	a https://doi.org/10.1002/rcm.44142 DOI
040		a (SwePub)uu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Allard, Erik,d 1976-u Uppsala universitet,Institutionen för fysikalisk och analytisk kemi4 aut
245	1 0	a Quantitative aspects of analyzing small molecules - monitoring singly or doubly charged ions? :b A case study of ximelagatran.
264		c 2010-01-13
264	1	b Wiley,c 2010
338		a print2 rdacarrier
520		a Precision, reproducibility and lower limit of quantitation (LLOQ) are important characteristics of a quantitative method. We have investigated these properties for Ximelagatran (Xi), which has a high tendency to form doubly charged ions in electrospray ionization (ESI), by studying the percentage of doubly charged species formed when varying the formic acid (FA) concentration, analyte concentration, amount of organic modifier and flow rate. It was found that the percentage of [Xi + 2H]2+ can be controlled to be more than 90% or less than 10% by varying the amount of FA present, and that the change between these values is dramatic. Furthermore, the percentage of [Xi + 2H]2+ formed decreases with increased analyte concentration and increased flow rate. No apparent relationship with the amount of organic modifier was found. The results have the implication that, by carefully controlling the selected parameters, the LLOQ, precision and reproducibility can be improved. We have compared the fragmentation of the singly and doubly charged species and concluded that the [Xi + 2H]2+ ion is more inclined to undergo fragmentation than [Xi + H]+. As a consequence, unusual instrumental settings had to be used for the experiments. The fragmentation patterns are to a great extent similar, but the doubly charged species is more inclined to generate low-mass product ions.
650	7	a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng
653		a Charge state
653		a ximelagatran
653		a quantitation
653		a ESI
653		a Chemistry
653		a Kemi
653		a Analytical Chemistry
653		a Analytisk kemi
700	1	a Åslund Tröger, Rikardu Uppsala universitet,Institutionen för fysikalisk och analytisk kemi4 aut
700	1	a Arvidsson, Björnu Uppsala universitet,Institutionen för fysikalisk och analytisk kemi4 aut0 (Swepub:uu)bjarv839
700	1	a Sjöberg, Per Johan Ragnaru Uppsala universitet,Institutionen för fysikalisk och analytisk kemi4 aut0 (Swepub:uu)psj18455
710	2	a Uppsala universitetb Institutionen för fysikalisk och analytisk kemi4 org
773	0	t Rapid Communications in Mass Spectrometryd : Wileyg 24:4, s. 429-435q 24:4<429-435x 0951-4198x 1097-0231
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-110320
856	4 8	u https://doi.org/10.1002/rcm.4414

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Av författaren/redakt...: Allard, Erik, 19 ...; Åslund Tröger, R ...; Arvidsson, Björn; Sjöberg, Per Joh ...

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