Application of Multigroup Technology in Non-Small-Cell Lung Cancer with Qi Stagnation and Blood Stasis Syndrome

Table 2

A total of 38 differential metabolites were identified in this study, including 14 metabolites in negative ion mode and 24 metabolites in positive ion mode.

Number	RT (min)	m/z (Da)	value	FC	VIP	Adduct	Formula	Compound name
1	4.09	212.0018	0.000752	0.31934	9.74487	M-H	C8H7NO4S	Indoxyl sulfate
2	19.54	255.2324	0.011998	1.545	3.29746	M-H	C16H32O2	Palmitic acid
3	4.08	263.1036	0.029296	0.50604	2.40863	M-H	C13H16N2O4	Phenylacetyl-L-glutamine
4	19.72	281.2472	0.018968	1.6259	8.45263	M-H	C18H34O2	(11E)-Octadecenoic acid
5	17.53	277.2166	0.00647	1.7695	5.45746	M-H	C18H30O2	(6Z,9Z,12Z)-Octadecatrienoic acid
6	15.77	299.2594	0.011316	1.5535	1.449	M-H	C18H36O3	(R)-10-Hydroxystearate
7	13.9	271.228	0.008923	1.6475	1.6999	M-H	C16H32O3	16-Hydroxypalmitate
8	14.78	297.2434	0.01004	1.8186	3.22444	M-H	C18H34O3	18-Hydroxyoleate
9	14.48	295.228	0.014379	1.7213	1.66762	M-H	C18H32O3	9(10)-EpOME
10	13.86	295.2284	0.00243	1.658	1.28566	M-H	C18H32O3	13-HODE
11	6.24	653.2632	0.012589	1.7245	4.57453	M-H	C36H38N4O8	Coproporphyrin III
12	18.58	279.2312	0.004448	1.5613	13.3247	M-H	C18H32O2	Linoleate
13	20.9	283.2648	0.008692	1.5262	1.27355	M-H	C18H36O2	Octadecanoic acid
14	7.83	201.1134	0.0214	1.6643	1.00239	M-H	C10H18O4	Sebacic acid
15	19.37	317.2474	0.030716	0.58057	4.42563	M + H	C21H32O2	5α-Pregnane-3,20-dione
16	4.17	265.1179	0.018487	0.40271	4.31748	M + H	C13H16N2O4	Phenylacetylglutamine
17	14.79	281.2474	0.015381	1.6879	2.37695	M + H	C18H32O2	β-Linoleic acid
18	19.94	309.2791	0.003259	1.6437	2.33255	M + H	C20H36O2	Eicosadienoic acid
19	20.45	401.3418	0.04793	0.63495	2.25178	M + H	C27H44O2	7-Ketocholesterol
20	4.18	134.0596	0.0004	0.31355	2.05813	M + H	C8H7NO	Indoxyl
21	21.67	297.2424	0.012856	1.5015	1.91806	M + H	C18H32O3	18-Oxooleate
22	20.72	315.2535	0.013926	1.8311	1.81478	M + H	C18H34O4	(8E,10S)-10-Hydroperoxyoctadeca-8-enoate
23	13.36	287.2217	0.002671	1.9422	1.50515	M + H	C16H30O4	Hexadecanedioate
24	15.11	315.2539	0.001583	2.062	1.47203	M + H	C18H34O4	9,10-DHOME
25	15.53	297.2433	0.002945	1.6887	1.40775	M + H	C18H32O3	9(10)-EpOME
26	14.22	313.2379	0.010082	1.5503	1.36518	M + H	C18H32O4	(9Z,11 E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
27	14.79	299.2581	0.005956	1.7695	1.301	M + H	C18H34O3	cis-9,10-Epoxystearic acid
28	19.37	285.2216	0.031826	0.63012	1.23636	M + H	C20H28O	Retinal
29	13.86	297.2427	0.000278	1.7256	1.05818	M + H	C18H32O3	13-HODE
30	11.96	447.3107	0.022674	0.59386	1.04682	M + H	C27H42O5	3-Dehydro-2-deoxyecdysone
31	6.18	160.0756	0.001919	0.5921	1.04347	M + H	C10H9NO	Indole-3-acetaldehyde
32	15.53	319.2255	0.007767	1.7745	1.02064	M + H	C20H30O3	Leukotriene A4
33	13.9	255.2319	0.003714	1.6028	0.993851	M + H	C16H30O2	(9Z)-Hexadecenoic acid
34	12.57	267.1955	0.006426	1.7148	0.882565	M + H	C16H26O3	Tetranor 12-HETE
35	17.74	451.3423	0.016417	1.5795	0.807997	M + H	C27H46O5	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
36	8.72	191.1065	0.02261	1.7698	0.675408	M + H	C12H14O2	Propyl cinnamate
37	17.86	317.2692	0.016669	1.5145	0.667866	M + H	C18H36O4	9,10-Dihydroxystearate
38	13.36	223.2056	0.001659	1.6801	0.580941	M + H	C15H26O	Farnesol