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. 2021 Sep 17;60(43):23232–23240. doi: 10.1002/anie.202107101

Figure 3.

Figure 3

Improved mass spectrometric properties and structure validation. a) Synthetic scheme of conjugated acetone 2 b and conjugated butanone 2 c as well as their corresponding LOD/LOQ experiments. Limit of detection (LOD) was determined by signal to noise ratio >3, and limit of quantification (LOQ) was determined by signal to noise ratio >10. Reagent and condition: i) TFA/ DCM 1:1, r.t., 2 h, ii) HBTU 1.2 equiv, HOBT 1.1 equiv, DIPEA 3.0 equiv, DCM, r.t., 16 h. iii) acetone or butanone as solvent, r.t., 16 h. b) Workflow for the metabolite validation using conjugate standard metabolites with 2‐octanone 2 d as an example. c) List of metabolites according to their sources and with association to diseases.