<p>
</p><p>A single quadrupole combined with enhanced
in-source fragmentation/annotation (EISA) was used to perform multiple reaction
monitoring (Q-MRM) for quantitative mass spectrometry analysis. EISA amplifies
fragmentation of traditional soft electrospray ionization to produce fragment
ions that have been found to be identical to those generated in tandem mass
spectrometry. We have combined EISA fragmentation data with criteria
established by the European Union Commission Directive 2002/657/EC for electron
ionization single quadrupole quantitative analysis to perform quantitative Q-MRM
experiments. These experiments were performed on multiple types of complex
samples that included a mixture of 50 standards, as well as cell and plasma
extracts. The dynamic range for Q-MRM quantitative analysis was comparable to triple
quadrupole multiple reaction monitoring (QqQ-MRM) analyses at up to 5 orders of
magnitude with the cell and plasma extracts showing similar matrix effects
across both platforms. Amino acid and fatty acid measurements performed from
certified NIST 1950 plasma with isotopically labelled standards demonstrated Q-MRM
accuracy in the range of 91-110% for the amino acids, 76-129% for the fatty
acids, and good precision (coefficient of variation < 10%). In order to
enhance specificity, a newly developed Correlated Ion Monitoring (CIM)
algorithm was designed to facilitate these analyses. CIM autonomously processes,
aligns, filters, and compiles multiple ions within one chromatogram enabling
both precursor and in-source fragment ions to be correlated within a single chromatogram,
also enabling the detection of co-eluting species based on precursor and
fragment ion ratios. Q-MRM and CIM with single quadrupole instrumentation has
been designed as an alternative to QqQ-MRM technology by correlating precursor
and fragment ions to facilitate high sensitivity Q-MRM quantitative analysis on
existing instrumentation that are generally inexpensive, easy to operate, and
technically less complex. </p>
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Online quantitative mass spectrometry for the rapid adaptive optimisation of automated flow reactors
