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. 2017 Nov 27;2017:6207183. doi: 10.1155/2017/6207183

Table 1.

Potential toxic biomarkers of Psoraleae Fructus.

Number t R (min) Obsd m/z Calcd m/z ppm Metabolite Formula Change trenda MS/MS
(1) 0.80 241.0309 241.0317 −3.32 Cystine C6H12N2O4S2 ↑ 241.0 [M + H]+ 
121.9 [M + H − C3H5NO4]+ 
119.9 [M + H − C3H7NO4]+
(2) 0.82 162.1134 162.1130 2.47 Carnitine C7H15NO3 ↑ 162.1 [M + H]+ 
103.0 [M + H − C3H9N]+
(3) 0.85 90.0553 90.0549 4.44 Alanine C3H7NO2 ↓ 90.0 [M + H]+ 
72.0 [M + H − H2O]+
(4) 1.00 169.0360 169.0362 −1.18 Uric acid C5H4N4O3 ↓ 169.0 [M + H]+ 
152.0 [M + H − NH3]+ 
126.0 [M + H − CHNO]+ 
96.0 [M + H − C2H3NO2]+
(5) 1.01 182.0819 182.0817 1.10 Tyrosine C9H11NO3 ↓ 182.0 [M + H]+ 
164.1 [M + H − H2O]+ 
136.1 [M + H − C2H6O]+
(6) 5.63 494.3248 494.3247 0.20 LPC (16 : 1) C24H48NO7P ↑ 494.3 [M + H]+  
476.3 [M + H − H2O]+
184.1 [M + H − C19H34O3]+  
104.1 [M + H − C19H35O6P]+
(7) 5.80 590.3224 590.3223 0.17 LPC (22 : 6) C30H50NO7P ↑ 590.3 [M + Na]+  
568.3 [M + H]+  
184.0 [M + H − C25H36O3]+  
104.1 [M + H − C25H37O6P]+
(8) 5.85 478.2952 478.2934 3.76 LPE (18 : 2) C23H44NO7P ↑ 478.3 [M + H]+  
337.3 [M + H − C2H8NO4P]+
(9) 6.22 496.3413 496.3403 2.01 LPC (16 : 0) C24H50NO7P ↑ 496.3 [M + H]+  
184.0 [M + H − C19H36O3]+  
104.1 [M + H − C19H37O6P]+
(10) 6.38 546.3564 546.3560 0.73 LPC (20 : 3) C28H52NO7P ↑ 546.4 [M + H]+  
528.4 [M + H − H2O]+  
184.1 [M + H − C23H38O3]+  
104.1 [M + H − C23H39O6P]+
(11) 6.46 400.3430 400.3427 0.75 Palmitoyl carnitine C23H45NO4 ↓ 400.3 [M + H]+ 
341.2 [M + H − C3H9N]+  
144.1 [M + H − C16H32O2]+  
85.0 [M + H − C19H41NO2]+
(12) 6.64 303.2322 303.2300 7.26 Linoleic acid C18H32O2 ↑ 303.2 [M + Na]+  
281.2 [M + H]+ 
124.0 [M + H − C9H16O2]+
(13) 7.12 548.3718 548.3716 0.36 LPC (20 : 2) C28H54NO7P ↑ 548.3 [M + H]+  
184.0 [M + H − C23H40O3]+  
104.1 [M + H − C23H41O6P]+

a↑: content increased; ↓: content decreased.