Analyte Code RRT in LC-MS MS-ES or MS-MS m/z value Measured Mass Best possible molecular formulae Exact Mass PPM error AMD 1.00 MS-ES 296.0834 273.0834 C15H15NO2S 273.0823 -4.03       297.0830 273.0830 C15H15NO2S 273.0823 -2.56       167.0852 167.0852 C13H11+ 167.0855 1.80       168.0849 167.0849 C13H11+ 167.0855 3.59 AMD8 2.47 MS-ES 275.0652 274.0652 C15H14O3S 274.0664 4.38       235.0724 234.0724 C13H14O2S 234.0715 -3.84       219.0761 218.0761 C13H14OS 218.0765 1.83       167.0853 167.0853 C13H11+ 167.0855 1.20       125.0341 124.0341 C7H8S 124.0347 4.84 AMD11 3.10 MS-ES 235.0704 234.0704 C13H14O2S 234.0715 4.70       219.0751 218.0751 C13H14OS 218.0765 6.42       215.0520 215.0520 C13H11OS+ 215.0525 2.33       167.0850 167.0850 C13H11+ 167.0855 2.99       125.0351 124.0351 C7H8S 124.0347 -3.22

Table 9: Observed m/z values for the [M + H]+ ions and major fragments of AMD and its degradation products in neutral condition.