Table 2: The retention times, accurate measurements, and elemental formula of protonated molecules and product ions by Q-TOF MS/MS analysis of metabolites.

Compound no. (min)Molecular ions m/z (Da)Fragment ions m/z (Da)FormulaError (mDa)Error (ppm)

G0 (genipin)13.37225.0774C11H13O51.1 mDa 4.9 ppm
207.0674C11H11O41.7 mDa 8.2 ppm
195.0673C10H11O41.6 mDa 8.2 ppm
175.0414C10H7O3−1.5 mDa −8.6 ppm
147.0456C9H7O21.0 mDa 6.8 ppm
123.0456C7H7O21.3 mDa 10.6 ppm
101.0248C4H5O30.9 mDa 8.9 ppm

G110.95401.1102C17H21O111.8 mDa 4.5 ppm
383.1001 C17H19O102.3 mDa 6.0 ppm
369.0831 C16H17O100.9 mDa 2.4 ppm
225.0765 C11H13O50.2 mDa 0.9 ppm
207.0673 C11H11O41.6 mDa 7.7 ppm
147.0450 C9H7O20.4 mDa 2.7 ppm
123.0450 C7H7O20.3 mDa 3.3 ppm
101.0247 C4H5O30.8 mDa 7.9 ppm

G28.76305.0348C11H13SO81.7 mDa 5.6 ppm
287.0241 C11H11SO71.6 mDa 5.6 ppm
273.0085 C10H9SO71.6 mDa 5.9 ppm
225.0767 C11H13O50.4 mDa 1.8 ppm
207.0668 C11H11O41.1 mDa 5.3 ppm
147.0445 C9H7O2−0.1 mDa −0.7 ppm
123.0461 C7H7O21.0 mDa 8.1 ppm
101.0254C4H5O30.5 mDa 4.9 ppm

G3 9.74403.1197C17H23O114.3 mDa−10.7 ppm
227.0595 C11H15O5−3.1 mDa13.7 ppm
209.0769 C11H13O4−4.5 mDa 9.1 ppm
197.0808 C10H13O4−0.6 mDa −3.0 ppm
177.0552C10H9O30.1 mDa 0.6 ppm
149.0576C9H9O2−2.7 mDa −18.1 ppm

G4
3.55387.0903C16H19O11−2.4 mDa −6.2 ppm
343.1046C15H19O91.7 mDa 5.0 ppm
325.0938 C15H17O81.5 mDa 4.6 ppm
211.0586 C10H11O5−2.0 mDa −9.5 ppm
193.0312 C10H9O4−1.1 mDa −5.7 ppm
175.0404C10H7O3−0.9 mDa −5.1 ppm
147.0461 C9H7O21.5 mDa 10.2 ppm

G513.01314.0723C13H16NO6S2.5 mDa8.0 ppm
296.0621C13H14NO5S2.8 mDa9.5 ppm
282.0397 C12H12NO5S−3.9 mDa−13.8 ppm
264.0335 C12H10NO4S0.4 mDa1.5 ppm
252.0331 C11H10NO4S2.0 mDa7.9 ppm
227.0374 C10H11O4S−0.4 mDa−1.8 ppm
209.0254 C10H9O3S−1.8 mDa−8.6 ppm
195.0672 C10H11O41.5 mDa 7.7 ppm
177.0523 C10H9O3−0.9 mDa −5.1 ppm

G69.60223.0611C11H11O50.5 mDa 2.2 ppm
205.0509 C11H9O40.8 mDa 3.9 ppm
193.0531 C10H9O40.8 mDa 3.9 ppm
175.0388 C10H5O3−0.7 mDa −4.0 ppm
147.0437 C9H7O2−0.9 mDa −6.1 ppm
121.0299C7H5O20.9 mDa 7.4 ppm
101.0237C4H5O3−0.2 mDa −2.0 ppm

G79.26346.0406C13H16NO8S−0.1 mDa −0.3 ppm
328.0516 C13H14NO7S2.5 mDa 7.6 ppm
284.0632 C12H14NO5S2.5 mDa 7.6 ppm
252.0351 C11H10NO4S2.0 mDa 7.9 ppm
211.0614 C10H11O50.8 mDa 3.8 ppm
193.0504 C10H9O40.3 mDa 1.6 ppm
175.0411 C10H7O31.6 mDa 9.1 ppm
123.0444 C7H7O2−0.2 mDa −1.6 ppm

G89.21362.0593C13H16NO9S4.3 mDa 13.0 ppm
305.0350 C11H13SO81.9 mDa 6.2 ppm
287.0219 C11H11SO7−0.6 mDa −2.1 ppm
207.0655 C11H11O4−0.2 mDa −1.0 ppm
123.0447 C7H7O20.1 mDa 0.8 ppm
101.0241 C4H5O30.2 mDa 2.0 ppm

G913.59353.1381C16H21N2O73.2 mDa 9.1 ppm
335.1288 C16H19N2O64.5 mDa 13.4 ppm
207.0674 C11H11O41.7 mDa 8.2 ppm
195.0673 C10H11O41.6 mDa 8.2 ppm
175.0414 C10H7O3−1.5 mDa −8.6 ppm
147.0456 C9H7O21.0 mDa 6.8 ppm

G1012.7359.1354C16H23O91.2 mDa 3.3 ppm
183.1024 C10H15O30.3 mDa 1.6 ppm
165.0926 C10H13O21.0 mDa 6.1 ppm
135.0810 C9H11O0.9 mDa 6.7 ppm