Mixture analysis by triple-quadrupole mass spectrometry: metabolic profiling of urinary carboxylic acids.

In this new method for profiling urinary carboxylic acids, lyophilized urine samples are analyzed directly with a triple-quadrupole mass spectrometer. Extraction, derivatization, and lengthy gas-chromatographic separation procedures are obviated by this approach. Total sample-preparation, instrument, and data-analysis time per sample is about 15 min. More than 100 different organic acids can be detected in a typical urine sample. All components of the solid urine residue are volatilized into the ion source of the mass spectrometer and converted to (M-1)- ions by reaction with OH- under chemical ionization conditions. Quadrupole 1 is set to transmit ions of a particular m/z ratio, which in turn collide with molecular nitrogen in quadrupole 2 and dissociate to smaller charged fragments. Carboxylic acid (M-1)- ions uniquely lose either CO2 (44 atomic mass units) or both H2O and CO2 (62 atomic mass units). Quadrupole 3 is set to pass only ions that have lost either 44 or 62 atomic mass units. Accordingly, the instrument specifically detects carboxylic acids in the urine matrix and no other components. Direct analysis of polyethylene glycols and their acidic metabolites in urine and serum of a burn patient treated with an antimicrobial cream having a polyethylene glycol base is also discribed.