Studies on Quality Markers of Kaihoujian Spray for Anti-Inflammation Based on Gray Correlation Analysis Strategy

Table 2

Identification results of chemical ingredients in KHJ.

No.	Molecular formula	tR (min)	Calcd (m/z)	Exptl (m/z)	δ /ppm	Ion mode	MS/MS	Identification	Sources
1	C12H16N2O	4.67	205.1335	205.1328	3.41	[M + H]^+	205.1314; 146.0603; 108.0809; 162.0920	N-Methylcytisine	STR
2	C15H22N2O2	5.41	263.1754	263.1753	0.38	[M + H]^+	263.1753; 150.1276; 195.1491; 245.1649	(5α/12α/12β)-Hydroxysophocarpine	STR
3	C9H11NO3	5.49	182.0812	182.0812	0	[M + H]^+	119.0492; 107.0493; 123.0442; 136.0761	Tyrosine	CPS
4	C15H24N2O2	5.99	265.1911	265.1914	−1.13	[M + H]^+	265.1914; 219.1862; 148.1123; 247.1815	(9α/5α)-Hydroxymatrine	STR
5	C15H24N2O2	6.61	265.1899	265.1899	0	[M + H]^+	265.1899; 150.1271; 247.1820; 112.0754	14α-Hydroxymatrine	STR
6	C15H20N2O	7.03	245.1648	245.1641	2.86	[M + H]^+	245.1649; 122.0601; 148.0760	Anagyrine	STR
7	C7H6O5	7.7	169.0143	169.0137	3.5	[M − H]^−	125.0239; 107.0136	2,4,6-Trihydroxybenzoic	AR
8	C15H24N2O	9.26	249.1961	249.1951	4.01	[M + H]^+	249.1957; 148.1109; 176.1065; 112.0754	Matrine	STR
9	C9H11NO2	9.66	166.0863	166.0862	0.6	[M + H]^+	103.0541; 120.0809	L-Phenylalanine	CPS
10	C15H22N2O	10.56	247.1805	247.1793	4.85	[M + H]^+	247.1793; 136.1116; 179.1537; 150.1277	Sophocarpine	STR
11	C17H26N2O3	11.12	307.2016	307.2021	−1.62	[M + H]^+	247.1816; 307.2034; 148.1124	(14β/14α)-acetyl matrine	STR
12	C17H26N2O3	11.8	307.2016	307.2027	−3.58	[M + H]^+	307.2027; 247.1812; 148.1123; 176.1071	(14β/14α)-acetyl matrine	STR
13	C13H14O9	12.26	313.0565	313.0562	1	[M − H]^−	193.0133; 207.0293; 165.0187; 235.0246	Norbergenin	AR
		12.34	315.0711	315.0709	0.63	[M + H]^+	167.0341; 191.0346; 177.0183; 207.0296
14	C15H22N2O2	12.42	263.1764	263.1764	0	[M + H]^+	245.1655; 263.1764; 150.1278; 136.1121	Oxysophocarpine	STR
15	C15H20N2O	14.4	245.1648	245.1648	0	[M + H]^+	110.0602; 136.1123; 180.9101; 245.1663	Sophoramine	STR
16	C12H14N2O2	15.45	219.1128	219.1129	−0.46	[M + H]^+	148.0756; 160.0757; 219.1133; 191.1183	N-Formylcytisine	STR
17	C15H22N2O3	15.8	279.1703	279.1708	−1.79	[M + H]^+	261.1603; 164.1073; 149.0234; 243.1499	5α-Hydroxyoxysophocarpine	STR
18	C10H13NO3	17.58	196.0968	196.0969	−0.51	[M + H]^+	119.0487; 137.0594; 109.0647; 107.0491	N-Acetyldopamine	CPS
19	C15H22N2O3	18.72	279.1703	279.1714	−3.94	[M + H]^+	279.1714; 149.0236; 243.1504; 261.1606	12β-Hydroxyoxysophocarpine	STR
20	C13H16N2O2	18.88	233.1285	233.1289	−1.72	[M + H]^+	148.0759; 191.1180; 233.1289; 160.0758	N-Acetylcytisine	STR
21	C7H6O3	19.21	137.0244	137.0238	4.38	[M − H]^−	108.0211; 136.0161; 137.0240; 109.0284	3,4-Dihydroxybenzaldehyde	CPS
22	C14H16O9	21.31	327.0722	327.0714	2.44	[M − H]^−	192.0049; 193.0131; 234.0159; 164.0109	Bergenin	AR
		21.37	329.0867	329.0864	0.91	[M + H]^+	179.0346; 181.0498; 193.0490; 197.0447
23	C21H20O9	28.5	415.1035	415.1046	−2.65	[M − H]^−	267.0655; 295.0607	Bayin	STR
24	C27H30O13	28.74	563.1759	563.1761	−0.36	[M + H]^+	417.1185; 399.1076; 297.0761; 381.0976	Sophoraflavone A	STR
25	C21H20O13	33.58	481.0977	481.0969	1.66	[M + H]^+	153.0178; 181.0499; 209.0449; 275.0560	11-O-Galloylbergenin	AR
		33.6	479.0831	479.0805	0.83	[M − H]^−	193.0126; 479.0827; 169.0133		AR
26	C20H22N2O6	35.04	387.1551	387.1545	1.55	[M + H]^+	150.0549; 193.0735; 269.0811; 328.1185	(2R,3S)-2-(3′,4′-Dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2″-aminoethyl)-1,4-benzodioxane	CPS
27	C20H22N2O6	36.77	387.1551	387.1544	1.81	[M + H]^+	150.0549; 193.0735; 269.0811; 328.1185	(2R,3S)-2-(3′,4′-Dihydroxyphenyl)-3-acetylamino-6-(N-acetyl-2″-amino-1″-hydroxyethyl)-1,4-benzodioxane	CPS
28	C21H20O10	37.21	433.1129	433.1136	−1.62	[M + H]^+	271.0604; 164.9305; 243.0655	Vitexin	STR
		37.27	431.0984	431.0996	−2.78	[M − H]^−	269.0460; 186.9376; 119.9454
29	C28H36O13	39.35	579.2083	579.2099	−2.76	[M − H]^−	417.1562; 181.0501	Syringaresinol-4-O-β-D-glucopyranoside	STR
30	C20H20N2O6	40.35	407.1219	407.1218	0.25	[M + Na]^+	150.0551; 204.0660; 284.0919; 122.0599	(2R,3S)-2-(3′,4′-Dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2″-aminoethyl-ene)-1,4-benzodioxane	CPS
31	C20H20N2O6	43.64	385.1394	385.14	−1.56	[M + H]^+	150.0549; 249.0551; 284.0926; 239.0704	(2R,3S)-2-(3′,4′-Dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2″-aminoethyl)-1,4-benzodioxane	CPS
32	C22H22O12	44.42	479.1184	479.1187	−0.63	[M + H]^+	151.0391; 209.0452; 181.0500; 247.0604	11-O-Vanilloyl-bergenin	AR
		44.54	477.1039	477.1018	4.4	[M − H]^−	192.0061; 207.0293; 234.0166; 164.0108
33	C23H24O13	44.81	509.129	509.1303	−2.55	[M + H]^+	181.0497; 209.0454; 275.0547; 153.0544	11-O-Syringyl-bergenin	AR
34	C22H22O9	47.5	431.1337	431.1340	−0.7	[M + H]^+	269.0813; 254.0578	Ononin	STR
35	C23H24O13	49.03	509.129	509.129	0	[M + H]^+	181.0498; 209.0449; 275.0561	11-O-(3′,4′-Dimethyl-galloyl)bergenin	AR
		49.18	507.1144	507.112	4.73	[M − H]^−	192.0059; 207.0297; 234.0166
36	C54H88O24	49.91	1143.5563	1143.5576	−1.17	[M + Na]^+	439.3604; 457.3699; 421.3476; 615.3938	Subprosides V	STR
37	C52H84O23	50.58	1099.5294	1099.5283	1	[M + Na]^+	—	Ardisicrenoside H	AR
		50.65	1075.5331	1075.5309	2.05	[M − H]^−	1076.5404; 1075.5372; 943.4975
38	C16H12O5	51.21	285.0758	285.0762	−1.34	[M + H]^+	270.0535; 253.0496; 137.0234; 225.0547	Calycosin	STR
		51.32	283.0612	283.0615	−1.06	[M − H]^−	268.0374; 211.0396; 239.0342; 135.0083
39	C22H22O10	53.82	469.1107	469.11	2.28	[M + Na]^+	151.0390; 123.0441; 285.0753; 175.0395	Trifolirhizin	STR
		53.92	491.1195	491.1198	−0.61	[M + HCOOH–H]^−	104.9532; 146.9651; 283.0603; 325.1873
40	C23H24O12	53.89	491.1195	491.1182	2.65	[M − H]^−	283.0606; 255.0658; 192.0061	11-O-3,5-Dimethoxybenzoyl bergenin	AR
41	C48H78O20	56.77	975.5159	975.5179	−2.05	[M + H]^+	473.3640; 455.3536; 437.3424; 631.3871	Kudzusaponin A3	STR
		56.82	973.5014	973.5052	−3.9	[M − H]^−	973.5052; 701.8178; 401.1368		STR
42	C52H86O22	57.69	1085.5494	1085.5489	0.46	[M + Na]^+	—	Ardisicrenoside B	AR
		57.74	1107.5593	1107.5641	−4.33	[M + HCOOH–H]^−	1062.5634; 1061.5581; 929.5087
43	C48H78O19	59.02	959.521	959.5229	−1.98	[M + H]^+	439.3615; 959.5621	Subproside II methyl ester	STR
44	C24H24O11	63.21	511.1216	511.1215	0.2	[M + Na]^+	151.0393; 123.0444; 285.0762; 175.0398	Trifolirhizin 6′-monoacetate	STR
45	C53H86O23	63.92	1113.5464	1113.5452	1.08	[M + Na]^+	—	Ardisicrenoside G	AR
		64.75	1089.5487	1089.5336	−4.50	[M − H]^−	927.5146; 765.4486
46	C52H84O22	64.74	1105.5436	1105.5469	−2.98	[M + HCOOH–H]^−	1060.5409; 1059.5383; 927.4984; 765.4458	Ardisiacrispin A	AR
		64.74	1083.5312	1083.531	0.18	[M + Na]^+	1083.5311; 1084.5362; 455.3527; 295.1033
47	C53H86O22	65.18	1097.5487	1097.5481	0.55	[M + Na]^+	—	Ardisicrenoside N	AR
		65.26	1119.5593	1119.5625	−2.86	[M + HCOOH–H]^−	1074.5578; 1073.5558; 927.4964
48	C16H12O4	65.8	269.0808	269.0812	−1.49	[M + H]^+	269.0817; 253.0501; 226.0632; 197.0602	Formononetin	STR
		65.85	267.0663	267.0663	0	[M − H]^−	252.0426; 223.0397; 195.0444; 132.0213
49	C17H14O5	65.94	299.0914	299.0928	−4.68	[M + H]^+	284.0689; 299.0932; 256.0739; 241.0499	8-O-Methylretusin	STR
50	C17H14O5	66.83	299.0914	299.0923	−3.01	[M + H]^+	284.0689; 299.0932; 256.0739	Pterocarpin	STR
51	C26H26O11	68.9	537.1373	537.1381	−1.49	[M + Na]^+	165.0543; 231.0654; 285.0741; 375.0871	Sophoratonkin	STR
52	C48H78O18	71.41	943.5261	943.5276	−1.59	[M + H]^+	441.3737; 599.3960; 797.4732	Soyasaponin I	STR
		71.47	941.5115	941.5149	−3.61	[M − H]^−	941.5149; 514.3251; 311.1685

Notes: STR: Sophorae Tonkinensis Radix; AR: Ardisiae Radix; CPS: Cicadae Periostracum; MEL: menthol.