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Day 3, June 24（Tue.）
Room P (Maesato East, Foyer, Ocean Wing)
- 3P-CP-01
GOING BEYOND SIMPLE DDMS2: IMPROVING ANNOTATION CONFIDENCE IN UNTARGETED METABOLOMICS USING HIGH-RESOLUTION MS AND PARALLEL ION TRAP EXPERIMENTS
(1Thermo Fisher Scientific, 2Thermo Fisher Scientific, San Jose, 3Thermo Fisher Scientific Singapore)
Scott Peterman1, Brandon Bills2, oNicole Zhang3
Within an untargeted metabolomics experiment there will be both known and unknown compounds that need to be characterized. Mass spectrometry provides tools such as determining the elemental formula using the precursor m/z and the likely structural composition based on fragmentation data. However, as m/z increases the number of potential elemental formulas increases significantly making it difficult to get an accurate formula. Additionally, due to isomers and isobars, a single fragmentation spectrum isn't always sufficient to characterize an unknown unquestionably. In this work, we look at increasing Orbitrap resolution to help annotate elemental formulas using the resolved isotopic fine pattern and increasing annotation confidence by collecting additional MSn or breakdown curve data using parallel ion trap scans.