Evidence-Based Complementary and Alternative Medicine / 2013 / Article / Tab 2 / Research Article
Metabolism of Genipin in Rat and Identification of Metabolites by Using Ultraperformance Liquid Chromatography/Quadrupole Time-of-Flight Tandem Mass Spectrometry 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) Formula Error (mDa) Error (ppm) G0 (genipin) 13.37 225.0774 C11 H13 O5 1.1 mDa 4.9 ppm 207.0674 C11 H11 O4 1.7 mDa 8.2 ppm 195.0673 C10 H11 O4 1.6 mDa 8.2 ppm 175.0414 C10 H7 O3 −1.5 mDa −8.6 ppm 147.0456 C9 H7 O2 1.0 mDa 6.8 ppm 123.0456 C7 H7 O2 1.3 mDa 10.6 ppm 101.0248 C4 H5 O3 0.9 mDa 8.9 ppm G1 10.95 401.1102 C17 H21 O11 1.8 mDa 4.5 ppm 383.1001 C17 H19 O10 2.3 mDa 6.0 ppm 369.0831 C16 H17 O10 0.9 mDa 2.4 ppm 225.0765 C11 H13 O5 0.2 mDa 0.9 ppm 207.0673 C11 H11 O4 1.6 mDa 7.7 ppm 147.0450 C9 H7 O2 0.4 mDa 2.7 ppm 123.0450 C7 H7 O2 0.3 mDa 3.3 ppm 101.0247 C4 H5 O3 0.8 mDa 7.9 ppm G2 8.76 305.0348 C11 H13 SO8 1.7 mDa 5.6 ppm 287.0241 C11 H11 SO7 1.6 mDa 5.6 ppm 273.0085 C10 H9 SO7 1.6 mDa 5.9 ppm 225.0767 C11 H13 O5 0.4 mDa 1.8 ppm 207.0668 C11 H11 O4 1.1 mDa 5.3 ppm 147.0445 C9 H7 O2 −0.1 mDa −0.7 ppm 123.0461 C7 H7 O2 1.0 mDa 8.1 ppm 101.0254 C4 H5 O3 0.5 mDa 4.9 ppm G3 9.74 403.1197 C17 H23 O11 4.3 mDa −10.7 ppm 227.0595 C11 H15 O5 −3.1 mDa 13.7 ppm 209.0769 C11 H13 O4 −4.5 mDa 9.1 ppm 197.0808 C10 H13 O4 −0.6 mDa −3.0 ppm 177.0552 C10 H9 O3 0.1 mDa 0.6 ppm 149.0576 C9 H9 O2 −2.7 mDa −18.1 ppm G4 3.55 387.0903 C16 H19 O11 −2.4 mDa −6.2 ppm 343.1046 C15 H19 O9 1.7 mDa 5.0 ppm 325.0938 C15 H17 O8 1.5 mDa 4.6 ppm 211.0586 C10 H11 O5 −2.0 mDa −9.5 ppm 193.0312 C10 H9 O4 −1.1 mDa −5.7 ppm 175.0404 C10 H7 O3 −0.9 mDa −5.1 ppm 147.0461 C9 H7 O2 1.5 mDa 10.2 ppm G5 13.01 314.0723 C13 H16 NO6 S 2.5 mDa 8.0 ppm 296.0621 C13 H14 NO5 S 2.8 mDa 9.5 ppm 282.0397 C12 H12 NO5 S −3.9 mDa −13.8 ppm 264.0335 C12 H10 NO4 S 0.4 mDa 1.5 ppm 252.0331 C11 H10 NO4 S 2.0 mDa 7.9 ppm 227.0374 C10 H11 O4 S −0.4 mDa −1.8 ppm 209.0254 C10 H9 O3 S −1.8 mDa −8.6 ppm 195.0672 C10 H11 O4 1.5 mDa 7.7 ppm 177.0523 C10 H9 O3 −0.9 mDa −5.1 ppm
G6 9.60 223.0611 C11 H11 O5 0.5 mDa 2.2 ppm 205.0509 C11 H9 O4 0.8 mDa 3.9 ppm 193.0531 C10 H9 O4 0.8 mDa 3.9 ppm 175.0388 C10 H5 O3 −0.7 mDa −4.0 ppm 147.0437 C9 H7 O2 −0.9 mDa −6.1 ppm 121.0299 C7 H5 O2 0.9 mDa 7.4 ppm 101.0237 C4 H5 O3 −0.2 mDa −2.0 ppm G7 9.26 346.0406 C13 H16 NO8 S −0.1 mDa −0.3 ppm 328.0516 C13 H14 NO7 S 2.5 mDa 7.6 ppm 284.0632 C12 H14 NO5 S 2.5 mDa 7.6 ppm 252.0351 C11 H10 NO4 S 2.0 mDa 7.9 ppm 211.0614 C10 H11 O5 0.8 mDa 3.8 ppm 193.0504 C10 H9 O4 0.3 mDa 1.6 ppm 175.0411 C10 H7 O3 1.6 mDa 9.1 ppm 123.0444 C7 H7 O2 −0.2 mDa −1.6 ppm G8 9.21 362.0593 C13 H16 NO9 S 4.3 mDa 13.0 ppm 305.0350 C11 H13 SO8 1.9 mDa 6.2 ppm 287.0219 C11 H11 SO7 −0.6 mDa −2.1 ppm 207.0655 C11 H11 O4 −0.2 mDa −1.0 ppm 123.0447 C7 H7 O2 0.1 mDa 0.8 ppm 101.0241 C4 H5 O3 0.2 mDa 2.0 ppm G9 13.59 353.1381 C16 H21 N2 O7 3.2 mDa 9.1 ppm 335.1288 C16 H19 N2 O6 4.5 mDa 13.4 ppm 207.0674 C11 H11 O4 1.7 mDa 8.2 ppm 195.0673 C10 H11 O4 1.6 mDa 8.2 ppm 175.0414 C10 H7 O3 −1.5 mDa −8.6 ppm 147.0456 C9 H7 O2 1.0 mDa 6.8 ppm G10 12.7 359.1354 C16 H23 O9 1.2 mDa 3.3 ppm 183.1024 C10 H15 O3 0.3 mDa 1.6 ppm 165.0926 C10 H13 O2 1.0 mDa 6.1 ppm 135.0810 C9 H11 O 0.9 mDa 6.7 ppm
