Table 3.

Identification of chemical composition from NLXT by UPLC-Q/TOF-MS.^E.

No	tR (min)	Identification	Experimental mass (m/z)	Error (ppm)	Adducts	Formula	MSE fragment ions (m/z)	Source
1	1.70	Citric acid	191.0192	−2.5	[M − H]-	C6H8O7	133.0137 [M-H–CH2–COO]-	C
2	2.52	4- (β-D-Glucopyran- osyloxy)benzaldehyde	329.0870	−2.5	[M + HCOO]-	C13H16O7	150.0415 [M-H-C6H5O6]-	C
3	3.03	3,5-dimethoxybenzoic acid-4-O-β-D-glucopy ranoside	359.0977	−2.0	[M − H]-	C15H20O10	197.0448[M-H-Glc]- 135.0447[M-H-Glc-2CH3O]-	C
4	3.16	Protocatechuate	153.0187	−4.2	[M − H]-	C7H6O4	135.0447[M-H-H2O]- 119.0500[M-H–H2O–OH]-	D
5	3.48	Parishin B/ Parishin C	773.2123	−3.0	[M + HCOO]-	C32H40O19	459.1134[M-H-Glc-C7H6O]-	C
6	3.51	Parishin E	459.1144	0.0	[M − H]-	C19H24O13	210.0869[M-H-Glc-2COO]- 173.0084[M-H-Glc–C7H6O–H2O]-	C
7	3.93	Dimethyl phthalate	193.0503	−3.9	[M − H]-	C10H10O4	134.0368[M-H–CH3–COO]-	C
8	4.15	3-Hydroxybenzoic acid/ 4-Hydroxybenzoic acid	137.0239	−4.1	[M − H]-	C7H6O3	119.0500 [M-H-H2O]-	C
9	4.84	Chlorogenic acid	353.0877	−0.4	[M − H]-	C16H18O9	191.0555[M-H-C9H6O3]-	B/D
10	5.00	3-Hydroxybenzoic acid/ 4-Hydroxybenzoic acid	137.0239	−3.5	[M − H]-	C7H6O3	93.0345[M-H-COO]-	C
11	5.24	l-Phenylalanine	210.0766	−2.6	[M + HCOO]-	C9H11NO2	119.0504[M-H-HCOO]-	D
12	5.74	Caffeic acid	179.0343	−3.6	[M − H]-	C9H8O4	161.0450[M-H-H2O]-	B/D
13	5.82	Parishin B/ Parishin C	727.2093	0.3	[M − H]-	C32H40O19	/	C
14	6.43	HSYA/iso	611.1609	−1.3	[M − H]-	C27H32O16	449.1080[M-H-Glc]- 287.05535[M-H-2Glc]- 161.0449	D
15	6.58	Scytalone	239.0555	−2.4	[M + HCOO]-	C10H10O4	193.0342[M − H]-	D
16	7.43	Vanillic acid	167.0344	−3.6	[M − H]-	C8H8O4	123.0447[M-H-COO]-	B
17	8.45	HSYA*/iso	611.1608	−1.6	[M − H]-	C27H32O16	449.1084[M-H-Glc]- 287.0555[M-H-2Glc]-	D
18	8.63	Rutin	609.1455	−1.0	[M − H]-	C27H30O16	463.0873[M-H-Rha]- 301.0348[M-H-Rha-Glc]-	D
19	8.98	β-coumaric acid	163.0397	−2.4	[M − H]-	C9H8O3	119.0500[M-H-COO]-	D
20	8.99	Phenylacetaldehyde	119.0499	−2.6	[M − H]-	C8H8O	/	D
21	9.04	Calycosin-7-O-β-D-glucoside*	491.1198	0.5	[M + HCOO]-	C22H22O10	283.0610[M-H-Glc]- 268.0374[M-H-Glc-CH3]- 239.0347[M + HCOO-Glc-C6H2O]- 211.0395[M + HCOO-Glc-C7H2O2]-	A
22	9.69	Parishin A	1041.3129	3.5	[M + HCOO]-	C45H56O25	995.3064[M − H]- 727.2084[M-H-Glc-C7H6O]- 459.1074[M-H-2Glc-2C7H6O]-	C
23	9.89	d(+)-Sucrose/iso	387.1135	−2.3	[M + HCOO]-	C12H22O11	341.1077[M − H]- 179.0563[M-H-Glc]-	B
24	10.25	4-vinyl guaiacol	149.0603	−3.2	[M − H]-	C9H10O2	134.0368[M-H-CH3]-	D
25	10.26	Ferulic acid	193.0450	−1.7	[M − H]-	C10H10O4	134.0368[M-H–COO–CH3]-	B/D
26	10.26	2(4H)-Benzofuranone	133.0291	−3.1	[M − H]-	C8H6O2	/	D
27	11.37	Kaempferol-3-O-rutinoside/iso	593.1510	−0.3	[M − H]-	C27H30O15	447.1118[M-H-Rha]-	D
28	10.32	D (+)-Sucrose/iso	387.1134	−2.6	[M + HCOO]-	C12H22O11	341.1077[M − H]- 179.0556153[M-H-Glc]-	B
29	12.13	Hyperoside/ Isoquercitrin	463.0871	−2.4	[M − H]-	C21H20O12	301.0336[M-H-Glc]-	D
30	13.68	Kaempferol-3-O-rutinoside/iso	593.1514	0.3	[M − H]-	C27H30O15	447.1040[M-H-Rha]-	D
31	14.22	Kaempferol-3-O-rutinoside/iso	593.1516	0.7	[M − H]-	C27H30O15	285.0402[M-H-Rha-Glc]-	D
32	15.22	Hyperoside/ Isoquercitrin	463.0878	−0.9	[M − H]-	C21H20O12	301.0353[M-H-Glc]- 283.0611[M-H-Glc-H2O]-	D
33	15.35	Luteoloside	447.0926	−1.5	[M − H]-	C21H20O11	284.0318[M-H-Glc]- 256.0343[M-H-Glc-CO]-	D
34	15.62	5,7-Dihydrox-4′-methoxyisoflavone	283.0610	−0.9	[M − H]-	C16H12O5	268.0372[M-H-CH3]- 239.0343[M + HCOO–C6H2O]- 211.0393[M + HCOO–C7H2O2]-	A
35	15.96	D (+)-Sucrose/iso	387.1141	−0.9	[M + HCOO]-	C12H22O11	341.1083[M − H]- 179.0554[M-H-Glc]-	B
36	16.04	Notoginsenoside R3/ Notoginsenoside R6/ Notoginsenoside N/ 20-glucoginsenoside Rf/ Floralginsenoside Lb/iso	1007.5446	1.3	[M + HCOO]-	C48H82O19	961.5375[M − H]- 799.4825[M-H-Glc]-	B
37	16.84	Notoginsenoside R3/ Notoginsenoside R6/ Notoginsenoside N/ 20-glucoginsenoside Rf/ Floralginsenoside Lb/iso	1007.5460	2.8	[M + HCOO]-	C48H82O19	961.5390[M − H]- 799.4828[M-H-Glc]-	B
38	17.04	Anhydrosafflor yellow B	1043.2670	2.4	[M − H]-	C48H52O26	1025.2576[M-H-H2O]- 923.2235[M-H-C4H8O4]- 593.1504[M-H-C21H22O11]- 449.1083[M-H-C27H30O15]-	D
39	17.13	Baicalin	445.0767	−2.0	[M − H]-	C21H18O11	269.0450[M-H-C6H8O6]-	D
40	17.70	Ononin*	475.1241	−0.9	[M + HCOO]-	C22H22O9	267.0659[M-H-Glc]- 252.0421[M-H-Glc-CH3]- 223.0378[M + HCOO-Glc-C6H2O]- 195.0446[M + HCOO-Glc-C7H2O2]-	A
41	18.27	Notoginsenoside R3/ Notoginsenoside R6/ Notoginsenoside N/ 20-glucoginsenoside Rf/ Floralginsenoside Lb/iso	1007.5457	2.5	[M + HCOO]-	C48H82O19	961.5390[M − H]- 799.4815[M-H-Glc]- 637.4297[M-H-2Glc]-	B
42	18.48	20 S-Sanchirhinosides A6/ Gypenoside LXIX	1139.5877	−0.4	[M + HCOO]-	C53H90O23	1093.5817[M − H]-	B
43	19.32	Notoginsenoside R1*	977.5357	3.1	[M + HCOO]-	C47H80O18	931.5289[M − H]- 799.4840[M-H-Xyl]- 637.4313[M-H-Xyl-Glc]- 475.3783[M-H-Xyl-2Glc]-	B
44	19.47	Notoginsenoside R3/ Notoginsenoside R6/ Notoginsenoside N/ 20-glucoginsenoside Rf/ Floralginsenoside Lb/iso	1007.5449	1.6	[M + HCOO]-	C48H82O19	961.5379[M − H]-	B
45	19.87	Notoginsenoside R3/ Notoginsenoside R6/ Notoginsenoside N/ 20-glucoginsenoside Rf/ Floralginsenoside Lb/iso	1007.5453	2.1	[M + HCOO]-	C48H82O19	961.5382[M − H]-	B
46	20.47	(6aR,11aR)-3-hydroxy-9,10-dimethoxypterocar- pan-3-O-β-D-Glglucoside	507.1504	−0.8	[M + HCOO]-	C23H26O10	299.0918[M-H-Glc]- 269.0448[M-H-Glc-2CH3]-	A
47	20.56	Notoginsenoside R3/ Notoginsenoside R6/ Notoginsenoside N/ 20-glucoginsenoside Rf/ Floralginsenoside Lb/iso	1007.5448	1.6	[M + HCOO]-	C48H82O19	961.5376[M − H]- 799.4809[M-H-Glc]-	B
48	21.16	Ginsenoside Rg1*	845.4913	−2.9	[M + HCOO]-	C42H72O14	799.4850[M − H]- 637.4315[M-H-Glc]- 475.3788[M-H-2Glc]-	B
49	21.43	Ginsenoside Re*/ Notoginsenoside Re	991.5511	1.5	[M + HCOO]-	C48H82O18	945.5439[M − H]- 783.4856[M-H-Glc]-	B
50	22.40	4,7-dihydroxy-3-butylphthalide	221.0809	−4.8	[M − H]-	C12H14O4	177.0913[M-H-COO]-	C
51	22.61	7,3′-dihydroxy-2′,4′-dimethoxyisoflavan-7-O-β-D-glucoside	509.1657	−1.6	[M + HCOO]-	C23H28O10	463.1601[M − H]- 301.1078[M-H-Glc]- 286.0839[M-H-Glc-CH3]-	A
52	22.62	(3R)-7,2′-Dihydroxy-3′,4′-dimethoxyisoflavan	301.1073	−2.7	[M − H]-	C17H18O5	286.0839[M-H-CH3]-	A
53	22.99	Calycosin/iso*	283.0611	−0.3	[M − H]-	C16H12O5	268.0374[M-H-CH3]- 239.0346[M + HCOO–C6H2O]- 211.0394[M + HCOO–C7H2O2]-	A
54	23.30	dihydroactinidiolide	225.1128	−1.9	[M + HCOO]-	C11H16O2	/	B
55	23.42	Notoginsenoside A/iso	1169.5962	1.0	[M + HCOO]-	C54H92O24	1123.5908[M − H]- 961.5343[M-H-Glc]-	B
56	23.84	Sanchirhinoside B/iso	827.4785	−1.6	[M + HCOO]-	C42H70O13	781.4729[M − H]- 619.4191[M-H-Glc]-	B
57	25.10	Notoginsenoside G	1005.5281	0.6	[M + HCOO]-	C48H80O19	959.5216[M − H]- 797.4643[M-H-Glc]-	B
58	25.62	Senkyunolide D	219.0655	−3.6	[M − H]-	C12H12O4	/	B/D
59	25.87	Notoginsenoside A/iso	1169.5974	0.1	[M + HCOO]-	C54H92O24	1123.5899[M − H]- 961.5350[M-H-Glc]-	B
60	25.92	(6aR,11aR)-10-hydroxy-3,9-dimethoxyribane	299.0922	−0.9	[M − H]-	C17H16O5	269.0451[M-H-2CH3]-	A
61	26.57	20(S)-NotoginsenosideR2/ 20 S-SanchirhinosidesA3/ 20 S-Sanchirhinosides A4/ Ginsenoside F3	815.4781	−1.0	[M + HCOO]-	C41H70O13	769.4708[M − H]- 637.4299[M-H-Rha]-	B
62	30.69	Astragaloside Ⅴ/ Astragaloside Ⅵ/ AstragalosideⅦ	991.5132	1.2	[M + HCOO]-	C47H78O19	945.5070[M − H]- 783.4807[M-H-Glc]-	A
63	31.13	Senkyunolide F	205.0864	−3.0	[M − H]-	C12H14O3	/	B/D
64	31.68	Ginsenoside Rf/ Ginsenoside Rg1*	845.4894	−0.9	[M + HCOO]-	C42H72O14	799.4832[M − H]- 637.4281[M-H-Glc]-	B
65	31.83	Notoginsenoside H	993.5269	−0.7	[M + HCOO]-	C47H80O19	947.5207[M − H]- 785.3529[M-H-Glc]-	B
66	32.37	Kinobeon A	355.1179	−2.4	[M − H]-	C20H20O6	296.1042[M-H-OCH3]-	D
67	32.50	Astragaloside Ⅳ	815.4805	−1.9	[M + HCOO]-	C41H68O14	769.4747[M − H]- 637.4314[M-H-Xyl]- 475.3789[M-H-Xyl-Glc]-	A
68	33.26	Notoginsenoside I	1137.6073	0.9	[M + HCOO]-	C54H92O22	1091.6018[M − H]- 929.5434[M-H-Rha]-	B
69	33.72	Formononetin*	267.0658	−1.4	[M − H]-	C16H12O4	252.0421[M-H-CH3]- 223.0388[M + HCOO–C6H2O]- 195.0446[M + HCOO–C7H2O2]-	A
70	33.74	20(S)-NotoginsenosideR2/ 20 S-sanchirhinosides A3/ 20 S-sanchirhinosides A4/ Ginsenoside F3	815.4797	−0.2	[M + HCOO]-	C41H70O13	769.4737[M − H]- 637.4307[M-H-Rha]- 475.3782[M-H-Rha-Glc]-	B
71	33.95	Ginsenoside Rh1/ 20(S)-ginsenoside F1/iso	683.4375	−0.5	[M + HCOO]-	C36H62O9	637.4307[M − H]- 475.3782[M-H-Glc]-	B
72	34.01	Gypenoside Y	829.4588	−2.1	[M + HCOO]-	C42H72O13	783.4527[M − H]-	B
73	34.33	Ginsenoside Rb1*	1153.6052	0.0	[M + HCOO]-	C54H92O23	1107.5984[M − H]- 945.5434[M-H-Glc]- 783.4887[M-H-2Glc]- 621.4347[M-H-3Glc]-	B
74	34.47	Ginsenoside Rg2	829.4936	−2.3	[M + HCOO]-	C42H72O13	637.4290[M-H-Rha]- 475.3771[M-H-Rha-Glc]-	B
75	34.82	Astragaloside Ⅴ/ Astragaloside Ⅵ/ AstragalosideⅦ	991.5130	1.0	[M + HCOO]-	C47H78O19	945.5063[M − H]-	A
76	34.93	Ginsenoside Rh1/ 20(S)-ginsenoside F1/iso	683.4370	−0.9	[M + HCOO]-	C36H62O9	637.4298[M − H]- 475.3776[M-H-Glc]-	B
77	35.45	Malonyl-ginsenoside Rb1/iso	1193.5991	2.5	[M − H]-	C57H94O26	1149.6088[M-H-CO2]- 1107.5966[M-H–CO2–C2H2O]- 945.5362[M-H–CO2–C2H2O-Glc]-	B
78	35.81	Malonyl-ginsenoside Rb1/iso	1193.5992	2.6	[M − H]-	C57H94O26	1149.6089[M-H-CO2]-	B
79	36.04	Malonyl-ginsenoside Rb1/iso	1193.5985	2.0	[M − H]-	C57H94O26	1149.6078[M-H-CO2]- 1107.5957[M-H–CO2–C2H2O]- 945.5268[M-H–CO2–C2H2O-Glc]-	B
80	36.46	Ginsenoside Rb2/ Ginsenoside Rb3/ Ginsenoside Rc/ Vina-Ginsenoside R7/ Notoginsenoside L	1123.5931	1.6	[M + HCOO]-	C53H90O22	1077.5865[M − H]-	B
81	37.22	Ginsenoside Rh1/ 20(S)-ginsenoside F1/iso	683.4356	−2.9	[M + HCOO]-	C36H62O9	637.4300[M − H]- 475.3777[M-H-Glc]-	B
82	37.40	Quinquenoside L1	989.5321	−0.6	[M + HCOO]-	C48H80O18	943.5250[M − H]-	B
83	38.42	5-hydroxy-3-butylidenephthalide	203.0707	−3.1	[M − H]-	C12H12O3	160.0158[M-H-C3H7]-	B
84	38.46	20 S-Sanchirhinosides A2	857.4874	−3.6	[M + HCOO]-	C43H72O14	811.4817[M − H]- 769.4689[M-H-C2H2O]-	B
85	38.59	Ginsenoside Rd/ Gypenoside XVII	991.5518	3.5	[M + HCOO]-	C48H82O18	945.5450[M − H]- 783.4877[M-H-Glc]- 621.4354[M-H-2Glc]-	B
86	39.58	Malonyl-ginsenoside Rd/iso	1031.5443	1.0	[M − H]-	C51H84O21	945.5395[M-H–CO2–C2H2O]- 927.5248[M-H–CO2–C2H2O–H2O]-	B
87	39.99	Cyclocephaloside II	871.4709	1.5	[M + HCOO]-	C43H70O15	825.46212[M − H]-	A
88	40.13	Malonyl-ginsenoside Rd/iso	1031.5435	0.2	[M − H]-	C51H84O21	987.5529[M-H-CO2]-	B
89	40.25	Ginsenoside Rd/ Gypenoside XVII	991.5498	2.8	[M + HCOO]-	C48H82O18	945.5429[M − H]-	B
90	40.96	Notoginsenoside Fe/ Notoginsenoside Fd/ Notoginsenoside Ft1/ Gypenoside IX/ 20 S-sanchirhinosides A5/ Ginsenosides Rd2	961.5365	−1.3	[M + HCOO]-	C47H80O17	915.5285[M − H]-	B
91	42.19	Sanchirhinoside B/iso	827.4770	−3.4	[M + HCOO]-	C42H70O13	781.4711[M − H]- 739.4225[M-H-C2H2O]-	B
92	42.62	Notoginsenoside T5/iso	797.4679	−1.7	[M + HCOO]-	C41H68O12	751.4621[M − H]- 619.41984[M-H-Xyl]-	B
93	42.98	Ginsenoside Rg6/ Ginsenoside F4/ Ginsenoside Rk1/ Ginsenoside Rg5	811.4806	−5.3	[M + HCOO]-	C42H70O12	765.4760[M − H]-	B
94	43.11	Notoginsenoside T5/iso	797.4677	−2.0	[M + HCOO]-	C41H68O12	751.4619[M − H]- 619.4195[M-H-Xyl]- 161.0448	B
95	43.40	Ginsenoside Rg6/ Ginsenoside F4/ Ginsenoside Rk1/ Ginsenoside Rg5	811.3741	−3.4	[M + HCOO]-	C42H70O12	765.4767[M − H]-	B
96	43.54	Ginsenoside Rk3/ Ginsenoside Rh4	665.4261	−4.4	[M + HCOO]-	C36H60O8	619.4199[M − H]-	B
97	43.76	Ginsenoside F2	829.4931	−2.9	[M + HCOO]-	C42H72O13	783.4846[M − H]- 621.4338[M-H-Glc]-	B
98	43.98	Ginsenoside Rk3/ Ginsenoside Rh4	665.4261	−2.1	[M + HCOO]-	C36H60O8	619.418[M − H]-	B
99	44.16	AstragalosideⅠ/IsoastragalosideⅠ	913.4820	2.4	[M + HCOO]-	C45H72O16	867.4731[M − H]- 825.4616[M-H-C2H2O]- 807.4470[M-H–C2H2O–H2O]- 765.4405[M-H-2C2H2O–H2O]-	B
100	44.83	AstragalosideⅠ/ IsoastragalosideⅠ	913.4808	1.9	[M + HCOO]-	C45H72O16	867.4738 M − H]-	A
101	45.14	20 S-ginsenoside Rg3/ 20R-ginsenoside Rg3	829.4956	0.2	[M + HCOO]-	C42H72O13	783.4895[M − H]- 621.4348[M-H-Glc]-	B
102	45.75	AstragalosideⅠ/IsoastragalosideⅠ	913.4825	0.6	[M + HCOO]-	C45H72O16	867.4736[M − H]- 825. [M-H-C2H2O]- 807. [M-H–C2H2O–H2O]- 765.4489[M-H-2C2H2O–H2O]-	A

Glc: glucose; Rha: rhamnose; Xyl: xylose; A: Monarch herb; B: Minister herb; C: Assistant herb; D: Guide herb.