. 2014 Jul 20;2014:580745. doi: 10.1155/2014/580745

Table 3.

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

Number	t _R/min	Identified compounds	Formula	Mea. mass/m/z	Calc. mass/m/z	Error/ppm	Other precursor ions	Main product ions
3	7.6	5-HMF (126)	C₆H₆O₃	127.0384[M + H]⁺	127.0390[M + H]⁺	−4.72	149.0240[M + Na]⁺
5	19.8	Parishin B (728)	C₃₂H₄₀O₁₉	727.2123[M − H]⁻	727.2091[M − H]⁻	4.40
6	21.5	Parishin C (728)	C₃₂H₄₀O₁₉	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)	C₁₂H₁₈O₅	241.1090[M − H]⁻	241.1081[M − H]⁻	3.72		223.0885[M – H-H₂O]⁻, 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)	C₁₀H₁₀O₄	195.0649[M + H]⁺	195.0652[M + H]⁺	−1.54	217.0458[M + Na]⁺
10	27.0	Senkyunolide J/N (226)	C₁₂H₁₈O₄	227.1259[M + H]⁺	227.1278[M + H]⁺	−3.37	249.1082[M + Na]⁺	209.1177[M + H-H₂O]⁺, 191.1026[M + H-2H₂O]⁺
11	30.3	4,5-Dihydro-3,1′-dihydroxy-3-butylphthalide (224)	C₁₂H₁₆O₄	225.1105[M + H]⁺	225.1121[M + H]⁺	−7.11
12	31.6	Senkyunolide I/H (224)	C₁₂H₁₆O₄	225.1105[M + H]⁺	225.1121[M + H]⁺	−7.11
15	37.8	Unidentified (316)	C₁₈H₂₀O₅	317.1380[M + H]⁺	317.1384[M + H]⁺	−1.26	339.1210[M + Na]⁺	299.1378[M + H-H₂O]⁺, 271.1343[M + H-H₂O-28]⁺
16	37.8	4,7-Dihydroxy-3-butylidenephthalide or senkyunolide D (222)	C₁₂H₁₄O₄	223.0986[M + H]⁺	223.0965[M + H]⁺	9.41	245.0774[M + Na]⁺
17	38.7	Z-6,7-Epoxyligustilide (206)	C₁₂H₁₄O₃	207.1008[M + H]⁺	207.1016[M + H]⁺	3.66	229.0824[M + Na]⁺	189.0856[M + H-H₂O]⁺, 133.0318
18	39.1	Senkyunolide K/G (208)	C₁₂H₁₆O₃	209.1167[M + H]⁺	209.1172[M + H]⁺	−2.39	231.0974[M + Na]⁺	191.1091[M + H-H₂O]⁺, 119.0819
19	40.6	Senkyunolide F (206)	C₁₂H₁₄O₃	207.1009[M + H]⁺	207.1016[M + H]⁺	3.38	229.0815[M + Na]⁺	189.0911[M + H-H₂O]⁺, 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)	C₁₂H₁₆O₂	193.1219[M + H]⁺	193.1223[M + H]⁺	−2.07	215.1027[M + Na]⁺, 407.2196[2M + Na]⁺	175.1119[M + H-H₂O]⁺, 147.1155, 105.0718
21	42.1	Butylphthalide (190)	C₁₂H₁₄O₂	191.1061[M + H]⁺	191.1067[M + H]⁺	−3.14	213.0872[M + Na]⁺, 403.1888[2M + Na]⁺	173.0989[M + H-H₂O]⁺, 145.1049[M + H-H₂O-28]⁺
22	42.9	Senkyunolide C (204)	C₁₂H₁₂O₃	205.0847[M + H]⁺	205.0859[M + H]⁺	−5.85	227.0685[M + Na]⁺, 431.1431[2M + Na]⁺	187.0763[M + H-H₂O]⁺, 169.0757[M + H-2H₂O]⁺, 141.0699[169-28]⁺
23	43.4	Senkyunolide E (204)	C₁₂H₁₂O₃	205.0843[M + H]⁺	205.0859[M + H]⁺	−7.80	227.0663[M + Na]⁺
24	44.1	Cnidilide (194)	C₁₂H₁₈O₂	195.1372[M + H]⁺	195.1380[M + H]⁺	−4.10	217.1185[M + Na]⁺	177.1323[M + H-H₂O]⁺, 149.1340[M + H-H₂O-28]⁺
25	44.1	E-Ligustilide (190)	C₁₂H₁₄O₂	191.1061[M + H]⁺	191.1067[M + H]⁺	−3.14	213.0871[M + Na]⁺
26	45.2	Z-Ligustilide (190)	C₁₂H₁₄O₂	191.1056[M + H]⁺	191.1067[M + H]⁺	−5.76	213.0859[M + Na]⁺, 403.1901[2M + Na]⁺	173.0984[M + H-H₂O]⁺, 145.0999[M + H-H₂O-28]⁺, 117.0690
27	45.5	Neocnidilide (194)	C₁₂H₁₈O₂	195.1372[M + H]⁺	195.1380[M + H]⁺	−4.10	217.1179[M + Na]⁺	177.1323[M + H-H₂O]⁺, 149.1306[M + H-H₂O-28]⁺, 121.0998
28	45.8	3-Butylidenephthalide (188)	C₁₂H₁₂O₂	189.0907[M + H]⁺	189.0910[M + H]⁺	−1.59	211.0720[M + Na]⁺	171.0817[M + H-H₂O]⁺, 153.0800[M + H-H₂O-H₂O]⁺, 143.0882[M + H-H₂O-28]⁺, 129.0724
29	46.2	Riligustilide (380)	C₂₄H₂₈O₄	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)	C₂₄H₂₈O₄	381.2058[M + H]⁺	381.2060[M + H]⁺	−0.52	403.1885[M + Na]⁺, 191.1091
32	49.8	Tokinolide B (380)	C₂₄H₂₈O₄	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)	C₂₄H₂₈O₄	381.2064[M + H]⁺	381.2060[M + H]⁺	1.05	403.1887[M + Na]⁺, 191.1054
35	50.8	Senkyunolide O (380)	C₂₄H₂₈O₄	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]⁺