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. Author manuscript; available in PMC: 2019 Sep 6.
Published in final edited form as: Nature. 2019 Mar 6;567(7747):244–248. doi: 10.1038/s41586-019-1003-z

Extended Data Figure 3. High resolution MS and fragmentation analysis supports that the bioactive compound is a derivative of glutathione and geranylgeranyl.

Extended Data Figure 3.

(a) Positive ion mode LC-MS total ion chromatogram of purified bile bioactive fraction (red) overlaid with an adjacent non-bioactive fraction (black), on left. High-resolution MS spectra from time 1.79 of the active fraction, on right. (b) MS/MS fragmentation spectra of glutathione in positive ion mode (top left) and negative ion mode (top right), compared with MS/MS spectra of purified bile positive ion 580.3 (bottom left) and negative ion 578.3 (bottom right). CE, collision energy. (c) Positive ion mode MS/MS/MS fragmentation spectra of the 273.1 ion present in the MS/MS spectra of GG-PP (top) and purified bile ion 580.3 (bottom; zoom-in of spectra shown in (b)). (d) Positive ion mode LC-MS total ion chromatogram (left) and high-resolution MS spectra from time 1.79 of chemically synthesized Ggg (right). (e) Negative ion mode MS/MS spectra of the 578.3 ion from chemically synthesized Ggg. Compare to the MS/MS spectra for the 578.3 ion from purified bile in (b). Data are representative of 2 (b,c,e) or 1 (a,d) independent experiments.