Investigating the pharmaceutical substances and action mechanisms of Changmaxifeng granules against tic disorders

Table 2 Blood component information of Changmaxifeng granules

No.	tR/minute	Ion mode	Deviation (ppm)	Fragment ions	Theoretical value	Molecular formula	Ingredient name	Note
1	0.83	[M-H]- 215.0329	-6.98	149.0457	216.0423	C12H8O4	1-Furan-2-yl-2-(4-hydroxy-phenyl)ethane-1,2-dione	P
2	0.85	[M-H]- 195.0516	5.64	165.0439; 179.0590	195.0583	C6H12O7	Gluconic acid	P
3	1.46	[M-H]- 191.0206	7.33	111.0066	192.027	C6H8O7	Citric acid	P
4	1.75	[M-H]-243.0651	-2.47	107.9124	244.0736	C14H12O4	Gastrodibenzin B/C	P
5	1.9	[M-H]- 375.1257	-9.06	341.1122; 300.9911	376.1369	C16H24O10	8-Debenzoylpaeoniflorin	P
6	2.4	[M-H]- 169.0121	9.47	125.0244; 107.1245	170.0215	C7H6O5	Gallic acid	P
7	2.59	[M-H]- 285.0973	-0.35	268.0276	286.1053	C13H18O7	Gastrodin	P
8	2.81	[M-H]- 137.0243	2.92	109.0268	138.0317	C7H6O3	The product of gallic acid takes off two oxygen atoms or its isomer	M
9	2.81	[M-H]- 299.0766	-0.33	175.0088; 283.0656; 285.0088	300.0845	C13H16O8	Gastrodin hydrolysis of pyranose, glucuronidation	M
10	3.01	[M+H]+ 265.0752	2.26	218.0879	264.0668	C10H16O6S	C10H14O3 sulfate	M
11	3.12	[M-H]- 199.0981	5.52	137.0908; 162.8295; 181.0398	200.1049	C10H16O4	Paeonimetabolin II	M
12	3.18	[M-H]- 493.1193	0	169.0118; 313.0659	494.1272	C19H26O15	1'-O-Galloylsucrose	P
13	3.43	[M-H]- 389.1425	-5.91	375.0822	390.1526	C17H26O10	The product of paeoniflorin loses C7H4O and methylation	M
14	3.92	[M-H]- 262.9856	-2.28	125.0146; 168.0027; 183.0244	263.994	C8H8O8S	Methyl gallate sulfate	M
15	3.97	[M-H]- 183.0300	3.82	125.0287; 167.0704	184.0372	C8H8O5	Methyl gallate	M
16	4.34	[M-H]- 461.1273	-4.77	175.0088; 285.0088	462.1373	C19H26O13	Gastrodin glucuronidation	M
17	4.34	[M-H]- 461.1273	-4.77	93.0382; 137.0294	462.1373	C19H26O13	Sibiricose A3	P
18	4.39	[M-H]- 705.1751	7.09	259.0203; 121.0329	706.1779	C29H38O18S	Sulfitation of isomaltosyl paeoniflorin	M
19	4.51	[M-H]- 261.0062	-2.68	171.0163; 215.0649	262.0147	C9H10O7S	3,4-dihydroxyphenylpropionic acid sulfate	M
20	4.54	[M-H]- 459.1132	-1.52	400.9565	460.1217	C19H24O13	Parishin E/Parishin G	P
21	4.56	[M-H]- 543.1189	3.13	121.0281; 259.0273	544.1251	C23H28O13S	Paeoniflorin sulfite	P/M
22	4.74	[M-H]- 345.1527	-6.37	169.1254; 175.0088	346.1628	C16H26O8	C10H18O2-glucuronidation	M
23	4.8	[M-H]- 495.1483	-4.04	137.0345	496.1581	C23H28O12	Oxypaeoniflora	P/M
24	4.87	[M-H]- 223.0607	0.45	164.0299; 176.0824; 208.0458	224.0685	C11H12O5	Sinapinic acid	M
25	4.91	[M-H]- 517.1567	1.93	160.0218; 175.0377; 193.0743	518.1636	C22H30O14	Sibiricose A5	P
26	4.95	[M-H]- 289.071	-0.69	123.0399; 205.0580	290.079	C15H14O6	L-Epicatechin	P
27	5.16	[M-H]- 193.0500	-0.52	133.0153; 151.0411	194.0579	C10H10O4	Ferulic acid	M
28	5.39	[M-H]- 727.2063	-3.16	111.0058	728.2164	C32H40O19	Parishin B	P
29	5.44	[M-H]- 373.0803	8.58	197.0426; 359.0924	374.0849	C15H18O11	Dimethylgallic acid glucuronidation	M
30	5.44	[M-H]- 547.1671	1.46	175.0319; 190.0279; 205.0330; 223.0607	548.1741	C23H32O15	Sibiricose A1	P/M
31	5.67	[M-H]- 727.2062	-3.3	129.0162	728.2164	C32H40O19	Parishin C	P
32	5.68	[M+H]+ 197.0800	-7.1	151	196.0736	C10H12O4	Paeonilactone B	P
33	5.69	[M-H]- 525.1628	3.81	165.0551; 363.1675	526.1686	C24H30O13	Mudanpioside E	P
34	5.7	[M-H]- 479.1568	2.09	525.1579	480.1632	C23H28O11	Albiflorin	P
35	5.72	[M+H]+ 319.1173	-2.82	301.1047	318.1103	C17H18O6	Evofolin B	P
36	5.99	[M-H]- 537.1202	-7.82	315.0473 387.0947	538.1323	C24H26O14	Albiflorin B	P
37	6.03	[M-H]- 449.1454	1.34	77.0388; 197.0390	450.1526	C22H26O10	Paeoniflorin dehydroxymethylene	M
38	6.05	[M-H]- 479.1569	2.3	121.0281; 77.0388	480.1632	C23H28O11	Paeoniflorin	P
39	6.09	[M-H]- 165.0551	-0.61	121.0329	166.063	C9H10O3	Paeonol	P
40	6.16	[M-H]- 276.9997	-7.58	197.0451	278.0096	C9H10O8S	Sulfation of dimethylgallic acid	M
41	6.17	[M-H]- 567.1345	-0.88	315.055	568.1428	C25H28O15	Polygalaxanthone VIII	P
42	6.18	[M+H]+ 569.3103	-7.9	525.3032	568.307	C30H48O8S	Oxidized-23-hydroxybetulinic acid sulfate	M
43	6.5	[M-H]- 197.0451	0.51	151.0840; 167.0474	198.0528	C9H10O5	Dimethylgallic acid	M
44	6.56	[M-H]- 995.3008	-2.41	423.0817; 728.2076	996.3111	C45H56O25	Parishin A	P
45	6.88	[M-H]- 291.0198	7.9	197.0329; 211.0615	292.0253	C10H12O8S	Trimethyl gallate sulfate	M
46	7.15	[M-H]- 631.1572	-1.43	121.0281; 589.0381	632.1659	C30H33O13P	Benzoylpaeoniflorin lost oxygen and oxidative phosphorylation	M
47	7.18	[M-H]- 631.1682	3.01	465.0559; 313.0582; 271.0066; 169.0118	632.1741	C30H32O15	Galloylpaeoniflorin	P
48	7.43	[M-H]- 939.1154	5.32	769.0880; 617.0786; 447.0591; 169.0121	940.1182	C41H32O26	Pentagalloylglucose	P
49	7.91	[M-H]- 753.2276	4.51	205.0518; 223.0541; 529.1585; 547.1569	754.232	C34H42O19	3,6'-Disinapoyl sucrose	P
50	8.09	[M+H]+ 333.0979	1.5	303.0536	332.0896	C17H16O7	Oxypaeoniflorin loses C6H10O6 andketonisation	M
51	8.9	[M-H]- 137.0243	2.92	109.0268	138.0317	C7H6O3	The product of gallic acid takes off two oxygen atoms or its is isomer	M
52	9.12	[M+H]+ 241.1073	-1.24	227.1124	240.0998	C12H16O5	Sinapic acid methylation	M
53	10.52	[M-H]- 237.0764	0.42	103.0904; 163.0302; 193.0258; 222.0247	238.0841	C12H14O5	3,4,5-Trimethoxycinnamic acid	M
54	10.66	[M-H]- 1397.6211	-1	-	1398.6303	C64H102O33	Arillatanoside C	P
55	10.84	[M-H]- 1307.3827	-3.9	307.1561; 1161.3540	1308.3956	C59H72O33	Tenuifoliose J	P
56	10.9	[M-H]- 1265.5747	-4.42	425.3125; 455.3123; 499.1799; 585.2072; 1235.5510	1266.5881	C59H94O29	desacylsenegasaponin B	P
57	11.11	[M-H]- 1367.6119	0.88	425.3035; 687.2446; 1143.5181; 1137.5907	1368.6198	C63H100O32	Onjisaponin F-C12H12O4	M
58	11.23	[M-H]- 1235.5663	-2.75	337.2389; 455.3123; 555.1955	1236.5775	C58H92O28	Arillatanoside A	P
59	11.44	[M-H]- 1103.5256	-1.63	455.3123	1104.5353	C53H84O24	Polygalasaponin XXVIII	P
60	11.5	[M-H]- 1249.5913	4.8	425.3125; 455.3123; 1025.5084	1250.5932	C59H94O28	Onjisaponin Tf	P
61	11.54	[M-H]- 1525.6748	3.21	1157.4280; 1351.5072; 1463.5935	1526.6777	C70H110O36	Onjisaponin Te	P
62	11.56	[M-H]- 1307.3827	-3.9	307.1561; 1161.3540	1308.3956	C59H72O33	Tenuifoliose I	P
63	12.16	[M-H]- 1379.4103	1.01	1161.3391	1380.4167	C62H76O35	Tenuifoliose A	P
64	12.8	[M-H]- 679.3673	-3.09	425.3035; 455.3123	680.3772	C36H56O12	Tenuifolin	P
65	12.9	[M-H]- 329.2345	5.16	171.0906; 211.0615; 229.2078	330.2406	C18H34O5	9,12,13-TriHOME	P
66	13	[M-H]- 1703.7188	-8.22	157.0906; 1479.6775	1704.7407	C80H120O39	Onjisaponin A	P
67	13.1	[M-H]- 1631.7034	-5.09	425.3125; 455.3217; 567.2073; 1601.6753	1632.7195	C77H116O37	Onjisaponin O	P
68	13.21	[M-H]- 1571.6836	-4.45	567.1970; 1347.6245; 1541.6838	1572.6984	C75H112O35	Onjisaponin B	P
69	13.25	[M-H]- 1617.6938	-1.42	425.3035; 455.3123; 1393.6237	1618.7039	C76H114O37	Polygalasaponin XLIV	P
70	13.28	[M-H]- 1673.7109	-6.81	425.3125; 1617.6731	1674.7301	C79H118O38	Z-polygalasaponin XXXII	P
71	13.33	[M-H]- 1469.6482	-7.28	405.1388	1470.6667	C71H106O32	Onjisaponin Z	P
72	13.33	[M-H]- 1469.6482	3.13	1439.566	1470.6515	C67H106O35	Polygalasaponin XXXXII	P
73	13.48	[M-H]- 1409.6310	-4.82	425.3125; 455.3217; 1379.7347	1410.6456	C69H102O30	Onjisaponin Y	P
74	17.29	[M-H]- 233.1522	-8.58	218.8733; 197.8061	234.162	C15H22O2	Acoronene	P
75	19.22	[M-H]- 293.1770	5.8	245.899	294.1831	C17H26O4	6-Gingerol	P

P: Prototypical components ; M: Metabolites.