File Name : fig.s1.pdf
Caption : fig. s1. molecular networks from qsc in positive (a) and negative (b) ion modes. nodes with different colors represent various single herbs in the formula (blue was is; green was am; orange was zj; yellow was eb; gray was ea, zj or sf and red was formula).
File Name : fig.s2.pdf
Caption : fig. s2. mse spectra and fragmentation pathway of icariin in qsc under positive ion mode. (a) ms/ms spectra of #82 with parent ion at m/z 1375.4617 [2m+na]+, (b) proposed fragmentation pathway of icariin.
File Name : fig.s3.pdf
Caption : fig. s3. mse spectra and proposed fragmentation pathway of matrine in qsc under positive ion mode. (a) ms/ms spectra of #19 with parent ion at m/z 249.1965 [m+h]+, (b) proposed fragmentation pathway of matrine.
File Name : fig.s4.pdf
Caption : fig. s4 characterization of isomers with m/z 317.2343 and ccs prediction based on allccs : (a) four peaks in extracted ion chromatography (eic) of m/z 317.2343 [m+na]+, (b) ms/ms spectra of four peaks (peak 175, 176, 177 and 179), (c) chemical structures of 13-oxo-9e,11e-octadecatrienoic acid, 9-oxo-10e,12e-octadecatrienoic acid, 9(10)-epoxy-12z,15z-octadecadienoic acid and 13-hydroxy-6z,9z,11e-octadecatrienoic acid, (d) the retention time, measured molecular weight, adducts, drift time, measured experimental ccs values and their predicted ccs values from allccs platform of three compounds. relative error represents the accuracy between measured experimental ccs values and predicted ccs values.
File Name : fig.s5.pdf
Caption : fig. s5 ms/ms spectra of (a) riligustilide, (b) angelicide and (c) the other 17 isomers with precursor m/z 403.1885.