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Poster Presentations
Day 2, June 23（Mon.）
Room P (Maesato East, Foyer, Ocean Wing)
- 2P-AM-42
Exploration of unknown bacterial growth substrates in tap water by non-targeted analysis and fragmentation pathway prediction based on quantum chemical calculation
(1UTokyo, 2Kagoshima Univ)
oYutaro Uehara1, Hirokazu Takanashi2, Ikuro Kasuga1, Futoshi Kurisu1
Liquid chromatography-high resolution mass spectrometry (LC-HRMS) and tandem analysis (MSn) are powerful tools for structural estimation and identifying emerging contaminants in environmental water. This study explored growth substrates dissolved in tap water for pathogenic bacteria Pseudomonas aeruginosa.
Sterilized tap water with and without P. aeruginosa PAO1 were incubated for several days. Samples were extracted by solid-phase extraction, and non-targeted analysis was performed by LC-ESI(-)-Orbitrap using Q Exactive Focus (Thermo Fisher Scientific). The obtained spectra were processed by Compound Discoverer. Components with significantly lower intensity in inoculated samples than non-inoculated ones were screened as substrate candidates.
81 candidates were screened from 4247 components in raw tap water samples. Co-chromatography by quadrupole-Orbitrap identified a candidate C8H14O4 as suberic acid, which was not found in substrate databases. Quantum chemical calculation was employed to facilitate the structural estimation of unknown substances not listed in spectral databases, namely suberic acid. Single Component Artificial Force Induced Reaction (SC-AFIR) was used to predict product ions at the calculation level of M06-2X/6-311++G(d,p)//Hartree-Fock/6-31+G(d). Three predicted ions matched with the measured product ion spectra fragmented at 10 eV.