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Poster Presentations
Day 3, June 24（Tue.）
Room P (Maesato East, Foyer, Ocean Wing)
- 3P-AM-21
Accurate Mass Calibration Variability and Ion Species Complexity in Inter-Laboratory LC/MS Analysis
(1TotttoriUnivEnvStud, 2Osaka Univ, 3Natl Inst Environ Stud, 4Iwate Pref Env Health Res Cent, 5Nagasaki Pref Inst Env Pub Health, 6Kobe Inst Health, 7Res Inst Env Agric Fish Osaka Pref, 8Fukuoka City Inst Health Env)
oAtsushi Yamamoto1,2, Hidenori Matsukami3, Tomoko Ito4, Masafumi Egawa5, Yuya Deguchi5, Tomohiro Yoshino6, Junko Ono7, Etsuko Miyazaki8, Shunji Hashimoto3
The advancements in mass spectrometry have enabled new methodologies that do not require predefined targets, such as the structural estimation of unknown compounds. However, this approach requires high-quality databases with consistent data acquisition parameters. This study investigates how data quality varies even when using identical mass spectrometry instruments across multiple laboratories.
Eight institutions using the same liquid chromatograph quadrupole and time-of-flight tandem mass spectrometers analyzed mixed standard solutions of pesticides. The analysis was conducted in both positive and negative ion modes using common reversed-phase conditions and both data-dependent and data-independent acquisition modes. We characterized pesticide fragmentation and calculated exact mass values from molecular formulas of fragment ions to assess mass value trueness.
The results revealed two significant issues: variations in accurate mass trueness under different calibration conditions and inconsistent ion species formation in electrospray ionization (ESI) despite using identical instruments. The error trends in mass measurements were not normally distributed, and separate calibrations applied to MS1 and MS2 resulted in varying degrees of trueness within the instrumental specification range. These findings highlight critical considerations for non-target analysis approaches and database development in mass spectrometry.