Comparison of product ion spectra obtained by liquid chromatography/triple-quadrupole mass spectrometry for library search

Merja Gergov*, Wolfgang Weinmann, Jussi Meriluoto, Jouko Uusitalo, Ilkka Ojanperä

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

65 Citations (Scopus)


Reproducibility of product ion spectra acquired using a liquid chromatography/triple-quadrupole mass spectrometry (LC/MS/MS) instrument over a 4-year period, and with three other LC/MS/MS instruments, one from the same manufacturer and two from a different manufacturer, was examined. The MS/MS spectra of 30 drug substances were generated in positive electrospray ionization mode at low, medium, and high collision energies (20, 35, and 50 eV). Purity and Fit score percentages against a 400-compound LC/MS/MS spectral library were calculated using an algorithm in which fragment intensity ratios and weighting factors were included. The long-term reproducibility study was conducted using a brand A instrument; after 4 years the reproducibility of the product ion spectra was still 94%, expressed as average Purity score. The inter-laboratory study involved two parts. Firstly, two LC/MS/MS spectral libraries, created independently in separate laboratories using brand A instruments, were compared with each other. The average Fit and Purity scores of spectra from one library against the other were better than 93 and 91%, respectively, when the same collision energies were used. Secondly, for the comparison of product ion spectra between brand A and brand B instruments, fragmentation conditions were first standardized for amitriptyline as the standard analyte. The average Fit scores of brand B spectra against the brand A spectral library varied between 79 and 85% at all three collision energies. These results indicate that, after standardizing the instrumental conditions, LC/MS/MS spectral libraries of drug substances are suitable for inter-laboratory use.

Original languageEnglish
Pages (from-to)1039-1046
Number of pages8
JournalRapid Communications in Mass Spectrometry
Issue number10
Publication statusPublished - 2004
MoE publication typeA1 Journal article-refereed


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