Number
/minIdentified compounds Formula Mea. mass/
/
Calc. mass/
/
Error/ppm Other precursor ions Main product ions 3 7.6 5-HMF (126)
127.0384[M + H]+ 127.0390[M + H]+ −4.72 149.0240[M + Na]+ 5 19.8 Parishin B (728)
727.2123[M − H]− 727.2091[M − H]− 4.40 6 21.5 Parishin C (728)
727.2132[M − H]− 727.2091[M − H]− 5.64 8 24.5 3-Butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydrophthalide (242)
241.1090[M − H]− 241.1081[M − H]− 3.72 223.0885[M – H-H2 O]− , 197.1142, 179.1107, 141.0930, 123.0854 243.1220[M + H]+ 243.1227[M + H]+ 2.88 265.1060[M + Na]+ 9 25.3 Ferulic acid (194)
195.0649[M + H]+ 195.0652[M + H]+ −1.54 217.0458[M + Na]+ 10 27.0 Senkyunolide J/N (226)
227.1259[M + H]+ 227.1278[M + H]+ −3.37 249.1082[M + Na]+ 209.1177[M + H-H2 O]+ , 191.1026[M + H-2H2 O]+ 11 30.3 4,5-Dihydro-3,1′-dihydroxy-3-butylphthalide (224)
225.1105[M + H]+ 225.1121[M + H]+ −7.11 12 31.6 Senkyunolide I/H (224)
225.1105[M + H]+ 225.1121[M + H]+ −7.11 15 37.8 Unidentified (316)
317.1380[M + H]+ 317.1384[M + H]+ −1.26 339.1210[M + Na]+ 299.1378[M + H-H2 O]+ , 271.1343[M + H-H2 O-28]+ 16 37.8 4,7-Dihydroxy-3-butylidenephthalide or senkyunolide D (222)
223.0986[M + H]+ 223.0965[M + H]+ 9.41 245.0774[M + Na]+ 17 38.7 Z -6,7-Epoxyligustilide (206)
207.1008[M + H]+ 207.1016[M + H]+ 3.66 229.0824[M + Na]+ 189.0856[M + H-H2 O]+ , 133.0318 18 39.1 Senkyunolide K/G (208)
209.1167[M + H]+ 209.1172[M + H]+ −2.39 231.0974[M + Na]+ 191.1091[M + H-H2 O]+ , 119.0819 19 40.6 Senkyunolide F (206)
207.1009[M + H]+ 207.1016[M + H]+ 3.38 229.0815[M + Na]+ 189.0911[M + H-H2 O]+ , 161.0959 205.0874[M − H]− 205.0870[M − H]− 1.95 411.1821[2M − H]− 161.0976[M – H-44]− , 106.0421 20 41.4 Senkyunolide A (192)
193.1219[M + H]+ 193.1223[M + H]+ −2.07 215.1027[M + Na]+ , 407.2196[2M + Na]+ 175.1119[M + H-H2 O]+ , 147.1155, 105.0718 21 42.1 Butylphthalide (190)
191.1061[M + H]+ 191.1067[M + H]+ −3.14 213.0872[M + Na]+ , 403.1888[2M + Na]+ 173.0989[M + H-H2 O]+ , 145.1049[M + H-H2 O-28]+ 22 42.9 Senkyunolide C (204)
205.0847[M + H]+ 205.0859[M + H]+ −5.85 227.0685[M + Na]+ , 431.1431[2M + Na]+ 187.0763[M + H-H2 O]+ , 169.0757[M + H-2H2 O]+ , 141.0699
169-28
+ 23 43.4 Senkyunolide E (204)
205.0843[M + H]+ 205.0859[M + H]+ −7.80 227.0663[M + Na]+ 24 44.1 Cnidilide (194)
195.1372[M + H]+ 195.1380[M + H]+ −4.10 217.1185[M + Na]+ 177.1323[M + H-H2 O]+ , 149.1340[M + H-H2 O-28]+ 25 44.1 E -Ligustilide (190)
191.1061[M + H]+ 191.1067[M + H]+ −3.14 213.0871[M + Na]+ 26 45.2 Z -Ligustilide (190)
191.1056[M + H]+ 191.1067[M + H]+ −5.76 213.0859[M + Na]+ , 403.1901[2M + Na]+ 173.0984[M + H-H2 O]+ , 145.0999[M + H-H2 O-28]+ , 117.0690 27 45.5 Neocnidilide (194)
195.1372[M + H]+ 195.1380[M + H]+ −4.10 217.1179[M + Na]+ 177.1323[M + H-H2 O]+ , 149.1306[M + H-H2 O-28]+ , 121.0998 28 45.8 3-Butylidenephthalide (188)
189.0907[M + H]+ 189.0910[M + H]+ −1.59 211.0720[M + Na]+ 171.0817[M + H-H2 O]+ , 153.0800[M + H-H2 O-H2 O]+ , 143.0882[M + H-H2 O-28]+ , 129.0724 29 46.2 Riligustilide (380)
381.2058[M + H]+ 381.2060[M + H]+ −0.52 403.1872[M + Na]+ , 191.1060, 213.0875 30 48.9 Senkyunolide P (382) 383.2220[M + H]+ 383.2217[M + H]+ 405.2031[M + Na]+ 193.1212[M/2 + H]+ 31 49.2 3′,6,8′,3a-Biligustilide (380)
381.2058[M + H]+ 381.2060[M + H]+ −0.52 403.1885[M + Na]+ , 191.1091 32 49.8 Tokinolide B (380)
381.2037[M + H]+ 381.2060[M + H]+ −6.03 403.1878[M + Na]+ , 191.1062 33 49.9 Unidentified (382) 383.2220[M + H]+ 383.2217[M + H]+ 405.2040[M + Na]+ 193.1214[M/2 + H]+ 34 50.3 Levistolide A (380)
381.2064[M + H]+ 381.2060[M + H]+ 1.05 403.1887[M + Na]+ , 191.1054 35 50.8 Senkyunolide O (380)
381.2061[M + H]+ 381.2060[M + H]+ 0.26 403.1879[M + Na]+ , 191.1057 191.1051[M/2 + H]+ 36 51.4 Senkyunolide M (278) 279.1582[M + H]+ 301.1402[M + Na]+ , 579.2952[2M + Na]+ 37 52.0 Senkyunolide Q (278) 279.1596[M + H]+ 301.1381[M + Na]+ , 579.2952[2M + Na]+ 38 52.7 Unidentified (382) 383.2217[M + H]+ 383.2217[M + H]+ 0.00 405.2008[M + Na]+ 365.2115, 347.1905, 193.1201[M/2 + H]+