Evidence-Based Complementary and Alternative Medicine / 2014 / Article / Tab 3

Research Article

Chemical Profiling of an Antimigraine Herbal Preparation, Tianshu Capsule, Based on the Combination of HPLC, LC-DAD-MSn, and LC-DAD-ESI-IT-TOF/MS Analyses

Table 3

Retention time ( ) and MS data obtained by LC-DAD-ESI-IT-TOF/MS of the identified compounds in the sample of Tianshu Capsule.

Number /minIdentified compoundsFormulaMea. mass/ / Calc. mass/ / Error/ppmOther precursor ionsMain product ions

37.65-HMF (126) 127.0384[M + H]+127.0390[M + H]+−4.72149.0240[M + Na]+
519.8Parishin B (728) 727.2123[M − H]727.2091[M − H]4.40
621.5Parishin C (728) 727.2132[M − H]727.2091[M − H]5.64
824.53-Butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydrophthalide (242) 241.1090[M − H]241.1081[M − H]3.72223.0885[M – H-H2O], 197.1142,
179.1107, 141.0930, 123.0854
243.1220[M + H]+243.1227[M + H]+2.88265.1060[M + Na]+
925.3Ferulic acid (194) 195.0649[M + H]+195.0652[M + H]+−1.54217.0458[M + Na]+
1027.0Senkyunolide J/N (226) 227.1259[M + H]+227.1278[M + H]+−3.37249.1082[M + Na]+209.1177[M + H-H2O]+,
191.1026[M + H-2H2O]+
1130.34,5-Dihydro-3,1′-dihydroxy-3-butylphthalide (224) 225.1105[M + H]+225.1121[M + H]+−7.11
1231.6Senkyunolide I/H (224) 225.1105[M + H]+225.1121[M + H]+−7.11
1537.8Unidentified (316) 317.1380[M + H]+317.1384[M + H]+−1.26339.1210[M + Na]+299.1378[M + H-H2O]+,
271.1343[M + H-H2O-28]+
1637.84,7-Dihydroxy-3-butylidenephthalide or senkyunolide D (222) 223.0986[M + H]+223.0965[M + H]+9.41245.0774[M + Na]+
1738.7Z-6,7-Epoxyligustilide (206) 207.1008[M + H]+207.1016[M + H]+3.66229.0824[M + Na]+189.0856[M + H-H2O]+, 133.0318
1839.1Senkyunolide K/G (208) 209.1167[M + H]+209.1172[M + H]+−2.39231.0974[M + Na]+191.1091[M + H-H2O]+, 119.0819
1940.6Senkyunolide F (206) 207.1009[M + H]+207.1016[M + H]+3.38229.0815[M + Na]+189.0911[M + H-H2O]+, 161.0959
205.0874[M − H]205.0870[M − H]1.95411.1821[2M − H]161.0976[M – H-44], 106.0421
2041.4Senkyunolide A (192) 193.1219[M + H]+193.1223[M + H]+−2.07215.1027[M + Na]+,
407.2196[2M + Na]+
175.1119[M + H-H2O]+, 147.1155,
105.0718
2142.1Butylphthalide (190) 191.1061[M + H]+191.1067[M + H]+−3.14213.0872[M + Na]+,
403.1888[2M + Na]+
173.0989[M + H-H2O]+,
145.1049[M + H-H2O-28]+
2242.9Senkyunolide C (204) 205.0847[M + H]+205.0859[M + H]+−5.85227.0685[M + Na]+,
431.1431[2M + Na]+
187.0763[M + H-H2O]+,
169.0757[M + H-2H2O]+,
141.0699 169-28 +
2343.4Senkyunolide E (204) 205.0843[M + H]+205.0859[M + H]+−7.80227.0663[M + Na]+
2444.1Cnidilide (194) 195.1372[M + H]+195.1380[M + H]+−4.10217.1185[M + Na]+177.1323[M + H-H2O]+,
149.1340[M + H-H2O-28]+
2544.1E-Ligustilide (190) 191.1061[M + H]+191.1067[M + H]+−3.14213.0871[M + Na]+
2645.2Z-Ligustilide (190) 191.1056[M + H]+191.1067[M + H]+−5.76213.0859[M + Na]+,
403.1901[2M + Na]+
173.0984[M + H-H2O]+,
145.0999[M + H-H2O-28]+, 117.0690
2745.5Neocnidilide (194) 195.1372[M + H]+195.1380[M + H]+−4.10217.1179[M + Na]+177.1323[M + H-H2O]+,
149.1306[M + H-H2O-28]+, 121.0998
2845.83-Butylidenephthalide (188) 189.0907[M + H]+189.0910[M + H]+−1.59211.0720[M + Na]+171.0817[M + H-H2O]+,
153.0800[M + H-H2O-H2O]+,
143.0882[M + H-H2O-28]+, 129.0724
2946.2Riligustilide (380) 381.2058[M + H]+381.2060[M + H]+−0.52403.1872[M + Na]+,
191.1060, 213.0875
3048.9Senkyunolide P (382)383.2220[M + H]+383.2217[M + H]+405.2031[M + Na]+193.1212[M/2 + H]+
3149.23′,6,8′,3a-Biligustilide (380) 381.2058[M + H]+381.2060[M + H]+−0.52403.1885[M + Na]+,
191.1091
3249.8Tokinolide B (380) 381.2037[M + H]+381.2060[M + H]+−6.03403.1878[M + Na]+,
191.1062
3349.9Unidentified (382)383.2220[M + H]+383.2217[M + H]+405.2040[M + Na]+193.1214[M/2 + H]+
3450.3Levistolide A (380) 381.2064[M + H]+381.2060[M + H]+1.05403.1887[M + Na]+,
191.1054
3550.8Senkyunolide O (380) 381.2061[M + H]+381.2060[M + H]+0.26403.1879[M + Na]+,
191.1057
191.1051[M/2 + H]+
3651.4Senkyunolide M (278)279.1582[M + H]+301.1402[M + Na]+,
579.2952[2M + Na]+
3752.0Senkyunolide Q (278)279.1596[M + H]+301.1381[M + Na]+,
579.2952[2M + Na]+
3852.7Unidentified (382)383.2217[M + H]+383.2217[M + H]+0.00405.2008[M + Na]+365.2115, 347.1905, 193.1201[M/2 + H]+