metabolite_name	MCLU-1	MCLU-2	MCLU-3	MCLZ-1	MCLZ-2	MCLZ-3	MCRU-1	MCRU-2	MCRU-3	MCRZ-1	MCRZ-2	MCRZ-3	MTLU-1	MTLU-2	MTLU-3	MTLZ-1	MTLZ-2	MTLZ-3	MTRU-1	MTRU-2	MTRU-3	MTRZ-1	MTRZ-2	MTRZ-3	metabolite_name	Accession Number	Molecular Formula	Molecular Weight	rtimes (min)	ANOVA (Log Precursor Intensity) Comparison Level: Sample Biological Replicate Level: MS Sample
Factors	Factor:control leaf Umsila	Factor:control leaf Umsila	Factor:control leaf Umsila	Factor:control leaf Zabad	Factor:control leaf Zabad	Factor:control leaf Zabad	Factor:Control root Umsila	Factor:Control root Umsila	Factor:Control root Umsila	Factor:Control root Zabad	Factor:Control root Zabad	Factor:Control root Zabad	Factor:Treated leaf Umsila	Factor:Treated leaf Umsila	Factor:Treated leaf Umsila	Factor:Treated leaf Zabad	Factor:Treated leaf Zabad	Factor:Treated leaf Zabad	Factor:Treated root Umsila	Factor:Treated root Umsila	Factor:Treated root Umsila	Factor:Treated root Zabad	Factor:Treated root Zabad	Factor:Treated root Zabad						
NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT11	8.54373	8.62929			8.466637	8.69079													7.508897						NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT11	INCHIKEY:BCNBWICEIXAVQF-DLVIKRKZSA-N	C 27H 30O 15	594.2	13.9	0.03
Procyanidin C1_RT3								7.819732	7.83628	8.119568		7.9198								8.281525				7.164303	Procyanidin C1_RT3	CASNO:37064-30-5	C 45H 38O 18	866.2	8.04	0.17
Oleanolic acid_RT1														6.763631	6.329045	7.646513	6.102988	7.231237		6.822855		7.005302			Oleanolic acid_RT1	CASNO:508-02-1	C 30H 48O 3	456.4	11.04	0.07
Procyanidin B2_RT1					9.665606	9.509418							9.472554	9.415735			9.922825	9.245413					6.684798		Procyanidin B2_RT1	CASNO:15514-06-4	C 30H 26O 12	578.1	7.6	0.04
SUCROSE_RT8								7.448964	7.019607		9.187041	7.667402					8.701387		7.677251	9.098023	7.517185				SUCROSE_RT8	INCHIKEY:CZMRCDWAGMRECN-UHFFFAOYSA-N	C 12H 22O 11	342.1	10.38	0.12
Hyperoside_RT2	7.274817				6.935379				7.110878	7.252516		6.975749			7.454382	6.932966			7.234062						Hyperoside_RT2	CASNO:482-36-0	C 21H 20O 12	464.1	6.34	0.91
Histidine_RT2							7.893101	7.551137	9.105677	9.329354		8.874397				8.994874	9.233569		9.532975	9.128473	8.919336				Histidine_RT2	INCHIKEY:HNDVDQJCIGZPNO-YFKPBYRVSA-N	C 6H 9N 3O 2	155.1	2.67	0.01
Procyanidin B2_RT10	8.421259				8.429281			8.93781	8.10043	7.807695		8.836854					7.545906		8.009028	7.916649	8.654264				Procyanidin B2_RT10	HMDB:HMDB33973	C 30H 26O 12	578.1	16.17	0.28
Epicatechin_RT3		10.01025	9.964629	9.654575	9.856138	9.178389				9.373831			9.786001	9.501982	9.467415		9.707661		9.489006						Epicatechin_RT3	HMDB:HMDB01871	C 15H 14O 6	290.1	7.6	0.07
Vitexin-2''-O-rhamnoside_RT2	7.730043	8.434346			7.819623	8.502069		6.895337		7.006192		7.504481	8.023045							6.930833	6.770825	8.018014			Vitexin-2''-O-rhamnoside_RT2	CASNO:64820-99-1	C 27H 30O 14	578.2	6.15	0.48
Guanosine_RT3	7.402345	7.640876	7.626872		7.453616	7.57805		6.496762	7.278823	7.258426	7.474335	7.773602	6.916605						7.634169						Guanosine_RT3	CASNO:118-00-3	C 10H 13N 5O 5	283.1	3.77	0.01
Narcissin_RT4	7.015337	6.738389	6.823191	7.000279	7.498874	7.290018							7.199359	7.135978	7.080739	7.110429	7.497026	7.060469							Narcissin_RT4	CASNO:604-80-8	C 28H 32O 16	624.2	8.3	0
Chrysoeriol_RT5	6.229478		6.513089	7.843163	6.658586	7.642049		7.579405				8.037062		5.910939	6.539641		6.134583						6.928465	8.052922	Chrysoeriol_RT5	CASNO:491-71-4	C 16H 12O 6	300.1	7.18	0.26
Linolenic acid_RT15	8.611008	8.418457	8.881669	7.322205			8.464781	8.498363				7.708365	9.030205	8.60515	8.940395	7.866011					7.996041				Linolenic acid_RT15	INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N	C 18H 30O 2	278.2	15.24	0
dihydroquercetin_RT4	7.335367	7.447712		8.032509	7.750097					7.060178		6.783009	6.939335		7.061899	6.778177		7.071382	6.969858	5.799345					dihydroquercetin_RT4	INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N	C 15H 12O 7	304.1	6.29	0.31
3-HYDROXYBENZOATE_RT2						8.68661	8.826138	8.849138	7.850167		8.346685	8.725854	7.752759						8.899788	8.92375	8.78611		8.71428	8.852068	3-HYDROXYBENZOATE_RT2	INCHIKEY:IJFXRHURBJZNAO-UHFFFAOYSA-N	C 7H 6O 3	138	2.95	0.02
Anandamide (18:3, n-3)_RT5	8.271097	8.305275	8.589011	8.035233	8.240339	8.406417							8.222174	8.313908	8.378301	8.284348	8.312004	8.356358							Anandamide (18:3, n-3)_RT5	INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N	C 20H 35NO 2	321.3	14.4	0
9-HPODE_RT4						7.946296	7.885283		8.191115			8.632345	7.673398	7.911797			8.381844		8.035061	8.530047	8.572435	8.406136	8.701963	8.623978	9-HPODE_RT4	INCHIKEY:JGUNZIWGNMQSBM-KPWHUNMNSA-N	C 18H 32O 4	312.2	8.88	0.03
Apigetrin_RT6	6.889786	7.858975	7.681611	7.60984	7.516759	7.413815		7.006836					6.971815	6.979487	7.43701	6.561182	6.970699	6.830857							Apigetrin_RT6	INCHIKEY:KMOUJOKENFFTPU-QNDFHXLGSA-N	C 21H 20O 10	432.1	8.49	0
Caffeic acid_RT3		8.086468	6.837101				6.82045	7.277782	6.630594	6.976789	8.122222	7.662604					5.132759		8.48607		8.313193	6.278355		8.199761	Caffeic acid_RT3	CASNO:331-39-5	C 9H 8O 4	180	4.02	0.03
Elaidic acid_RT8		8.483863		8.487736		8.752494		9.452309	9.264073	9.27486	8.364707	8.075959	8.155643	7.994668				8.791914	8.818916					8.370993	Elaidic acid_RT8	CASNO:112-79-8	C 18H 34O 2	282.3	16.37	0.53
Catechin_RT6		9.511962	9.540557	9.855294	9.528147	9.411655	9.297831	9.905466	9.117712		8.519756									9.851267	9.49891	7.459033	8.202456	8.285728	Catechin_RT6	HMDB:HMDB02780	C 15H 14O 6	290.1	7.77	0.01
NCGC00386049-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one_RT3	7.91552	8.027822	8.217432	8.745193	8.235758	7.958525				6.91799	6.596044		7.718345	8.578855	8.470016	7.506648	7.678253	7.305349			6.869712	6.909373	6.661407		NCGC00386049-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one_RT3	INCHIKEY:CAENGMLSMONNBU-LNVXJRMYSA-N	C 27H 30O 16	610.2	6.63	0
Turanose_RT11	8.15985	8.546341	8.255562	8.225104	9.074225	7.966946	8.809948		8.036889				9.24006	8.810168	9.287625	9.823403	7.402078	7.383741	9.226874			7.837665			Turanose_RT11	HMDB:HMDB11740	C 12H 22O 11	342.1	12.48	0.12
Guanosine_RT2	7.471582			7.907183	7.57576		7.829489	6.494608	6.863896					7.36355	7.282196	7.932113	7.401363	7.366821		7.343245	6.922368	7.542425	6.879917	7.088552	Guanosine_RT2	CASNO:118-00-3	C 10H 13N 5O 5	283.1	3.14	0.24
9(10)-EpOME_RT4	7.994908				7.729962	8.278427		7.867712	8.762002	8.227415	8.181377	8.519347	7.665216	7.915267	8.151017	8.68967		8.539327	8.079718		8.636291	8.675274			9(10)-EpOME_RT4	INCHIKEY:FBUKMFOXMZRGRB-XKJZPFPASA-N	C 18H 32O 3	296.2	9.81	0.79
Isovitexin_RT3	8.187727	8.228458		8.566591	8.502777	8.925799	8.346065			6.722853	7.887474	7.973146	8.807079		8.221993	8.831251		8.682065		7.828626	7.457052			7.108037	Isovitexin_RT3	CASNO:38953-85-4	C 21H 20O 10	432.1	6.6	0.31
Dibutyl phthalate_RT5					8.850356		9.020512	9.369334	9.025549	9.273737	8.969321	9.177129	9.579749	9.50001	9.63134				7.434418	9.494851	9.304116	9.172997	7.241274	9.032502	Dibutyl phthalate_RT5	CASNO:84-74-2	C 16H 22O 4	278.2	16.15	0
2,2'-Dihydroxy-4',6'-dimethoxychalcone_RT2							7.079379	8.235742	7.359355	8.904881	6.965797	7.601605	6.902051	6.284671	6.319894		6.826381		8.030168	8.188265	7.894448	7.136129	7.769004	6.961674	2,2'-Dihydroxy-4',6'-dimethoxychalcone_RT2	CASNO:1776-28-9	C 17H 16O 5	300.1	10.01	0
NCGC00180619-02!5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one_RT4	8.690191	8.772448	9.270251	8.94706	8.967139		7.001677		7.553491	8.229636				8.617379	9.118188		8.435437	8.217892			7.40205	6.558964	6.865987	7.967182	NCGC00180619-02!5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one_RT4	INCHIKEY:ICLVCWSZHUZEFT-QNDFHXLGSA-N	C 21H 20O 10	432.1	6.65	0.22
Glycitein		6.980571	5.909772				6.944301	7.415847	6.288973	6.287855	6.602962		6.960042	6.355371	7.868475		5.77652		7.888381	8.661985	7.569099	7.175596	8.487184	7.406008	Glycitein	CASNO:40957-83-3	C 16H 12O 5	284.1	13.84	0
PC 34:3_RT1					5.951611	7.468206	6.948301	7.374264	6.214341	7.250104			5.845492	8.590358		6.241501	5.173539	7.17767	7.053622	7.52694	7.317859	7.401547	7.369762	7.185618	PC 34:3_RT1	INCHIKEY:KBHCBANQRIOXLD-DLWCYHBCNA-N	C 42H 78NO 8P	755.5	14.56	0.14
Catechin_RT5	9.408019		9.602928				9.383679	8.917626	9.71849	8.888279	8.433212	9.227269	9.221671	9.114227	9.396942	9.225612		9.054205	9.846038	8.920257	8.824393			8.027571	Catechin_RT5	HMDB:HMDB02780	C 15H 14O 6	290.1	7.71	0.01
Linoleic acid_RT11	8.63505	9.397239	9.141856		9.086595	8.720744	9.294948		8.621699	9.24657			9.349863	9.295675		9.192057	8.946583	8.806035		9.445157	9.411742	9.087337	8.896032		Linoleic acid_RT11	CASNO:60-33-3	C 18H 32O 2	280.2	15.78	0.89
Procyanidin B2_RT6	8.870646	8.587013	8.622894	9.321261				7.464455	7.682197		7.062265		8.280504	8.48521	8.948256	7.528988	8.580652	8.33969	7.725111	7.231784		4.153052		6.751311	Procyanidin B2_RT6	CASNO:15514-06-4	C 30H 26O 12	578.1	12.14	0.08
vitexin-2-alpha-L-rhamnopyranoside_RT3		8.271681	8.913248	8.260362	8.687251				7.769513	7.525461		7.929095	8.561913	7.701936	8.854784	7.880506	7.937353	8.649849		8.004574	7.984973	7.620815	6.810019		vitexin-2-alpha-L-rhamnopyranoside_RT3	INCHIKEY:LYGPBZVKGHHTIE-HUBYJIGHSA-N	C 27H 30O 14	578.2	6.31	0.35
12,13-DiHOME_RT2	8.504176	8.52519	8.769381	8.518957	9.343239	8.913415	7.962775		7.799064		7.433121	7.048823	8.811271	8.991776	9.228652	9.278411		8.55437			7.138431		7.069197	7.446781	12,13-DiHOME_RT2	CASNO:263399-35-5	C 18H 34O 4	314.2	8.53	0
lysoPE 18:1_RT3	6.681424		6.970798		7.297439	6.564354	8.430957		7.350986	7.780222		7.820355	7.36278	7.386377		7.41633	7.297761	6.830759	7.8335	6.965998	6.083986	6.786534		6.931761	lysoPE 18:1_RT3	INCHIKEY:PYVRVRFVLRNJLY-IHLNIVKZNA-N	C 23H 46NO 7P	479.3	12.87	0.91
omega-3-Arachidonic acid_RT2	7.456707	7.191443	7.385392	7.299657		7.438668		7.553664		7.261821	7.132566	7.511344	6.731996	7.357341			7.719019	7.738572	7.393412	7.570728	7.58473	7.230565		7.45917	omega-3-Arachidonic acid_RT2	INCHIKEY:HQPCSDADVLFHHO-LTKCOYKYSA-N	C 20H 32O 2	304.2	11.01	0.58
Vitexin-2''-O-rhamnoside_RT4	8.435801	8.589917	8.505116	8.862872		8.00894	8.010318	7.772858	7.345264	7.710241	7.869987			7.616127	8.605694	8.177501	8.575251	7.812532	7.742271				7.769774	7.638884	Vitexin-2''-O-rhamnoside_RT4	CASNO:64820-99-1	C 27H 30O 14	578.2	6.35	0.17
Phosphatidylethanolamine lyso 18:0_RT3	6.868742	6.795026	6.463967		6.93049		5.734355	7.341229	5.007853		6.66693	7.385573	7.118031	6.958897	6.996905				7.252216	7.477664	5.839625	7.391676	7.81661	7.652139	Phosphatidylethanolamine lyso 18:0_RT3	INCHIKEY:KIHAGWUUUHJRMS-UHFFFAOYSA-N	C 23H 48NO 7P	481.3	13.78	0.02
9-HODE_RT13			8.136647	7.759541	8.973954	7.879654	9.431529	8.735142	8.518435	9.367062	8.003947	8.206556			7.630442	9.336643	8.75015		9.689909	9.251895	9.395996	9.119483	8.923476	8.242666	9-HODE_RT13	INCHIKEY:NPDSHTNEKLQQIJ-ZJHFMPGASA-N	C 18H 32O 3	296.2	15.57	0.01
Cluster of CITRATE_RT1	8.871571	8.864974	9.069574	8.531434	8.775763	8.681782	8.716138	9.014566	8.742659	8.703079	7.956868	8.394903	8.565283	8.936578	8.811761	8.440543	8.973046	8.954659	8.919769	9.134356	8.730395	8.156406	8.58473	8.237436	Cluster of CITRATE_RT1	INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N	C 6H 8O 7	192	0.86	0.02
CITRATE_RT1	6.944682	8.438148	7.016411	6.53598	6.553724	6.726986	5.874408	6.492521	6.17136	5.684422			6.838817	7.283299		6.230711	6.623993	6.923738	5.247429	6.97044	6.434794		5.95428		CITRATE_RT1	INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N	C 6H 8O 7	192	0.86	0.02
CITRATE_RT2	8.866401	8.661367	9.065714	8.527023	8.773149	8.676935	8.715512	9.013259	8.741491	8.702663	7.956868	8.394903	8.557053	8.92682	8.811761	8.437856	8.971098	8.950596	8.919677	9.131368	8.728191	8.156406	8.583713	8.237436	CITRATE_RT2	INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N	C 6H 8O 7	192	1.08	0.04
Procyanidin B2_RT11	7.318516	7.327129	7.941685	7.347369	7.076554	6.795945	6.730412	5.802742	5.54042	5.514605		5.275657		6.379127	5.822646	6.589771	6.828634	6.589937	6.733889	7.458924	5.717825				Procyanidin B2_RT11	CASNO:15514-06-4	C 30H 26O 12	578.1	20.74	0
13-Hydroperoxy-9Z,11E-octadecadienoic acid_RT5	7.637352		7.761297	7.392701	7.834319		7.533428		8.007621	8.732839	8.441895	8.655972	7.281334		8.041697		8.079962	8.149277	8.121856	8.054098	7.743804	8.758376	8.48491	8.665741	13-Hydroperoxy-9Z,11E-octadecadienoic acid_RT5	CASNO:23017-93-8	C 18H 32O 4	312.2	9.13	0.01
1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol)		6.441717	5.903114		6.814911		9.11404	7.374191	6.382882	6.251107	5.726724	5.439445	5.757454	5.868696		6.683317	5.062295		9.199485	9.196305	7.956611	7.607375	7.491338	7.160273	1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol)	CASNO:185463-23-4	C 38H 75O 10P	722.5	14.87	0
Hyperoside_RT3	7.768243	7.570578	8.302151	7.595908	7.553771	7.513174	6.986979	7.178936			6.227694		7.762916	7.743171	8.067851	6.900731	7.75685	7.806598		6.87475	6.08191	6.940757	6.857031	5.919049	Hyperoside_RT3	CASNO:482-36-0	C 21H 20O 12	464.1	6.55	0
NCGC00384911-01!6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT2	7.78411	7.872	8.082542	8.50587		8.917949	6.179523	5.949893		6.17873		7.924593	7.798469	8.452905	8.25599	8.783512	5.774457	6.201666	5.966621	7.98247	7.757554	7.568855	7.04175		NCGC00384911-01!6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT2	INCHIKEY:ACRIYYKEWCXQOS-XAYOXWHSSA-N	C 26H 28O 14	564.1	6.48	0.29
PA(16:0/0:0)_RT1	7.501508	5.503078	8.068129	5.985497	5.375237	5.711142	4.779698	5.89074	4.827004			7.768806	6.033641	8.071914	6.31667	8.647369	8.062263	6.162089	6.135441	6.344528	8.633339	5.313888	6.338551		PA(16:0/0:0)_RT1	INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N	C 19H 39O 7P	410.2	10.24	0.16
icariside B5_RT1	7.903128	8.006518	8.107558	7.832438	8.707219	8.370602	8.618643	8.747911	7.03828	7.339653	8.506672	7.215405		7.539203		7.112308	8.503509		7.39673	7.699815	8.839893	8.667315	7.760965	8.601192	icariside B5_RT1	INCHIKEY:CZYPGTRKJFYXLT-SUHXYMONSA-N	C 19H 32O 8	388.2	7.39	0.26
Oleanolic acid_RT2		7.334716	6.804524	7.100683	7.441048	7.53256	7.048578	6.138903	5.581329	5.553249	6.864386	7.012514	7.888526	7.741902	7.728905		7.494025	8.104503	7.107816	6.437071	7.247339		6.852338	6.969914	Oleanolic acid_RT2	CASNO:508-02-1	C 30H 48O 3	456.4	11.79	0.36
PA(18:1(9Z)/0:0)_RT1	7.386373	7.4418	7.643952	7.417161		7.699526	8.177739	7.808665	8.406699	7.786408	6.832793	7.603155	7.966046	7.763801	7.687099	8.665696	7.852052	8.080741			8.260636	8.131637	8.056455	7.950706	PA(18:1(9Z)/0:0)_RT1	INCHIKEY:WRGQSWVCFNIUNZ-GDCKJWNLSA-N	C 21H 41O 7P	436.3	10.41	0.08
Cluster of Phosphatidylethanolamine 18:3-18:2_RT2	7.007336	7.164745	7.434062	7.170332	7.326942	7.418424	7.323308	8.002161	6.686315				7.47837	7.454683	7.760095	6.485791	6.920761	7.189325	7.056415	7.757709	7.683571	7.496089	7.939251	7.098165	Cluster of Phosphatidylethanolamine 18:3-18:2_RT2	INCHIKEY:HIQJFUWUAGQURV-FOPRJHBCSA-N	C 41H 72NO 8P	737.5	13.67	0
Phosphatidylethanolamine 18:3-18:2_RT2	7.007336	7.164745	7.434062	7.170332	7.326942	7.418424	7.323308	8.002161	6.686315				7.47837	7.454683	7.760095	6.485791	6.920761	7.189325	7.056415	7.757709	7.683571	7.496089	7.939251	7.098165	Phosphatidylethanolamine 18:3-18:2_RT2	INCHIKEY:HIQJFUWUAGQURV-FOPRJHBCSA-N	C 41H 72NO 8P	737.5	13.67	0
DGTS 35:8_RT1		6.304958	6.757019	6.780504	6.903692	6.365091	6.08286	7.368535	5.847521				7.19664	6.977983	7.524378	6.485791		6.126383	6.442697	7.023923	6.812865	6.186967	6.733359	6.430006	DGTS 35:8_RT1	INCHIKEY:OZGDOWYGWRPDLO-HDVSDFSQSA-N	C 45H 71NO 7	737.5	13.69	0.01
NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT2	7.909629	7.960276	7.944322	7.898503	8.311169	7.3839	6.147323	5.488484	6.292186	4.935746		4.596931	7.855574	7.837366	7.769343	8.082357	8.270924	8.33866	4.188482	6.318368		5.201202	5.661602		NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT2	INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N	C 23H 24O 12	492.1	7.54	0
Cluster of NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT5	8.712873	8.832034	9.394451	9.131337	9.336393	9.137746	8.12704	8.29327	8.647789	8.411302	7.883134	8.016188	8.423898	8.76614	9.172268	8.239181	9.304418	8.720151	8.550278	8.381236	7.884139	7.283692	7.76651		Cluster of NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT5	INCHIKEY:BCNBWICEIXAVQF-DLVIKRKZSA-N	C 27H 30O 15	594.2	7.79	0
NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT5	8.712873	8.793935	9.338698	9.105145	9.336393		7.218868	8.246092	8.575034	8.411302	6.648396	8.016188	8.375624	8.76614	9.161847	7.858412	9.304418	8.720151	8.505177	8.023121		6.601974	7.179987		NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT5	INCHIKEY:BCNBWICEIXAVQF-DLVIKRKZSA-N	C 27H 30O 15	594.2	7.79	0.12
NCGC00380922-01![6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate_RT1	8.415823	8.730204	9.022288	8.839676	9.203759		7.775962	7.65422	8.12773	7.638233		8.016188	7.445918	8.590236	8.941684	8.005496	9.188938	8.533657	8.039934	7.352383			6.734848		NCGC00380922-01![6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate_RT1	INCHIKEY:VXAHTPDZSOTOPQ-XCVCLJGOSA-N	C 30H 26O 13	594.1	7.62	0.04
nicotiflorin_RT6						9.137746	7.761394				7.857072									8.051494	7.884139	7.18236	7.636267		nicotiflorin_RT6	INCHIKEY:RTATXGUCZHCSNG-QHWHWDPRSA-N	C 27H 30O 15	594.2	7.85	0.6
Kuwanon Z_RT6	8.053248	8.073687	8.416362	8.054415	8.556196	8.907412	7.870882	6.569191	6.97229	6.930049	7.0457		8.259467	8.030046	8.409922	7.858412	8.445011	7.920184	6.910759	7.316603	7.400374	7.283692	7.724133		Kuwanon Z_RT6	HMDB:HMDB33297	C 34H 26O 10	594.2	7.8	0
13-HODE_RT7		8.72698	8.267151	8.181222	8.523617	10.32553	9.228996	10.37293	9.028569	10.23862	9.960752	8.789994	8.169551	8.678367	9.155502		9.337769	10.19137	10.05036	9.961457	9.069348	8.925647	10.03035	10.07787	13-HODE_RT7	CASNO:73804-64-5	C 18H 32O 3	296.2	10.87	0.29
MLS000563045-01!_RT2	9.310452	9.366738	9.342605	9.202942	9.447534	9.272129	8.582911	8.103777		7.838947	8.480955	7.367211	9.254444	9.264524	9.280795	9.33124	9.293944	9.193964	8.110641	8.23506	7.73811	7.994161		7.775702	MLS000563045-01!_RT2	INCHIKEY:RTATXGUCZHCSNG-BVXQCTIVSA-N	C 27H 30O 15	594.2	5.45	0
MLS002415730-01!_RT3	8.997376	8.972039	9.581968	8.983293	9.107443	8.958615	8.73547	9.248551	8.714885	8.965528		8.620447		9.452186	9.505613	9.00574	9.504074	9.331229	9.048995	9.385067	9.755153	8.947983	9.098001	8.888176	MLS002415730-01!_RT3	INCHIKEY:TWLLPUMZVVGILS-UHFFFAOYSA-N	C 9H 11NO 2	165.1	5.66	0.28
Benzocaine_RT7	7.984463	8.062275	8.83116	8.048152	8.102363	8.027769	7.732285	7.394277		7.821579	7.993406		8.125409	8.560512	8.543248	7.881765	8.341155	8.282562	7.955371	8.628562	8.910666	8.318427	7.921169	7.259359	Benzocaine_RT7	CASNO:94-09-7	C 9H 11NO 2	165.1	20.76	0.04
Elaidic acid_RT3	8.590472		10.05408	9.732652	10.02896	10.13007	10.0003	9.666971	10.20666	9.763867	9.017552	9.719358		10.16186	9.928223	10.28468	10.1402	9.955706	9.99656	9.816751	10.05598	9.929068	9.84235	9.671867	Elaidic acid_RT3	CASNO:112-79-8	C 18H 34O 2	282.3	11.35	0.23
Linoleic acid_RT10	8.623791	8.251497	8.719998	8.09753	8.939528	8.886087	9.459879	9.087998		9.360521	9.209944	9.440192	9.231526	9.261183	7.646845	9.36731	8.732524		9.792769	9.244111	9.361156	9.064837	8.899164	8.642859	Linoleic acid_RT10	CASNO:60-33-3	C 18H 32O 2	280.2	15.58	0.52
Isokaempferide_RT7	7.493385	7.525146	7.528856	7.891272	8.003699	8.117497	7.132008		7.31551	7.249105	6.604924	6.523255	7.268796		7.529889	7.484158	8.175738	7.94476	7.051382	7.838453	6.976458	6.692003	7.063345	6.386617	Isokaempferide_RT7	INCHIKEY:VJJZJBUCDWKPLC-UHFFFAOYSA-N	C 16H 12O 6	300.1	8.8	0.02
Procyanidin C1_RT1	9.841079	9.947626	10.05302	9.836459	9.722267	9.536179	9.427423	8.387015	9.039407	8.915287	8.573541		9.708334	9.455099	9.928659	9.503597	9.622882	9.301058	9.341825	9.075998	8.865854	7.873521		8.084325	Procyanidin C1_RT1	CASNO:37064-30-5	C 45H 38O 18	866.2	7.56	0
3-hydroxy-hexadecanoic acid_RT4	7.900489	8.781984	7.301747	7.753905	7.004845	8.487286	8.338426	7.084095	7.623389	7.459073	8.356225	8.487352	8.037885	7.210558	6.93915	8.76268		7.155749		8.6549	8.724741	7.260466	7.324215	7.406937	3-hydroxy-hexadecanoic acid_RT4	INCHIKEY:CBWALJHXHCJYTE-UHFFFAOYSA-N	C 16H 32O 3	272.2	10.89	0.87
quercetin-3-O-robinobioside_RT2	7.524742	7.374299	7.230906	7.342026	7.590659	8.188588	6.964221	5.598171	6.498142	6.11911	5.029522	4.901651	7.84504	7.767031	7.521162	6.600364	7.919694	7.246513			5.231827	6.734992	5.633871	4.950022	quercetin-3-O-robinobioside_RT2	INCHIKEY:IKGXIBQEEMLURG-IEBISRBZSA-N	C 27H 30O 16	610.2	5.55	0
NCGC00180525-02!5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one_RT2	8.047667	7.518898	7.953447	8.182873	7.925536	8.148188	7.156421	7.289433	6.758049	7.588563	6.678189	6.807926	7.268107	7.930092	8.012854	7.340858	7.93525	7.522188	7.805595	7.173018	7.41032		7.145531		NCGC00180525-02!5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one_RT2	INCHIKEY:UIDGLYUNOUKLBM-ACHADDEXSA-N	C 28H 32O 16	624.2	6.95	0
Uridine_RT2	8.222519	8.53283	7.968934	8.390837		7.458036	8.940781	8.105414	8.501875	7.682738	6.797219	6.988511	8.025007	8.387568	8.292978	8.240003	7.92855	8.576335	8.992645	9.018056	8.337581	8.072843	7.625778	7.298951	Uridine_RT2	CASNO:58-96-8	C 9H 12N 2O 6	244.1	2.75	0.01
13-OxoODE_RT6	8.935279	8.885615	9.149693		9.055599	9.041239	8.412042	8.895713	9.371642	9.261421	8.783253	9.467335	8.859149	9.205776	9.025402	9.251273	9.587286	9.276394	9.281306	9.489573	9.469947	9.542647	9.351812	9.068145	13-OxoODE_RT6	HMDB:HMDB04668	C 18H 30O 3	294.2	9.76	0.16
12(13)Ep-9-KODE_RT6	8.263723	8.217024	8.256858	7.743427	8.227843	8.616124		7.66274	8.800838	8.211808	8.561488	8.656054	7.476011	8.225865	8.313453	8.658096	8.966848	8.645144	8.495836	8.710872	8.892455	8.626263	9.222336	8.849744	12(13)Ep-9-KODE_RT6	HMDB:HMDB13623	C 18H 30O 4	310.2	9.29	0.06
Cluster of Procyanidin B2_RT2	10.07911	10.18712	10.30665	10.12565	9.936385	9.499953	9.835711	9.441603	9.414601	9.068219	8.899118	9.738175	9.745585	9.380874	10.13743	9.792119		9.394226	9.607112	9.47643	9.206923	7.667682	7.189662	8.448717	Cluster of Procyanidin B2_RT2	CASNO:15514-06-4	C 30H 26O 12	578.1	7.58	0.01
Procyanidin B2_RT2	10.07911	10.18712	10.30665	10.12565	9.936385	9.499953	9.835711	9.441603	9.414601	9.068219	8.899118	9.738175	9.745585	9.380874	10.13743	9.792119		9.394226	9.607112	9.47643	9.206923	7.667682	7.189662	8.448717	Procyanidin B2_RT2	CASNO:15514-06-4	C 30H 26O 12	578.1	7.58	0.01
Cicerin 7-(6-malonylglucoside)						9.146172							8.760521												Cicerin 7-(6-malonylglucoside)	HMDB:HMDB40604	C 26H 26O 15	578.1	7.46	0.53
15-methyl-15R-PGF2alpha_RT5		6.930231	7.47139	7.708846	8.06611	8.751532	7.71664	7.55162	7.703829	8.289696	7.678084	7.506207	8.011548	7.870745	7.832366	7.891941	7.378907	6.858532	7.876374	7.873219	8.114724	7.989978	7.630637	7.381798	15-methyl-15R-PGF2alpha_RT5	INCHIKEY:DLJKPYFALUEJCK-KKIXJVLHSA-N	C 21H 36O 5	368.3	13.74	0.03
Cluster of Phosphatidylethanolamine 16:0-18:2_RT2	7.214991	7.22359	7.227528	7.263311	6.899637	7.55079		8.546161	7.409287	7.141613	5.028633	7.026012	7.471819	7.71117	7.628396	7.791218	7.58282	7.654011	7.983621	8.367199	8.25297	8.362661	7.941324	7.778939	Cluster of Phosphatidylethanolamine 16:0-18:2_RT2	INCHIKEY:JXRDSKPCJNWQEG-BAOXYHDDSA-N	C 39H 74NO 8P	715.5	14.35	0.23
Phosphatidylethanolamine 16:0-18:2_RT2	7.214991	7.22359	7.227528	7.263311	6.899637	7.55079		8.546161	7.409287	7.141613	5.028633	7.026012	7.471819	7.71117	7.628396	7.791218	7.58282	7.654011	7.818082	8.35973	8.25297	8.352403	7.941324	7.778939	Phosphatidylethanolamine 16:0-18:2_RT2	INCHIKEY:JXRDSKPCJNWQEG-BAOXYHDDSA-N	C 39H 74NO 8P	715.5	14.35	0.25
DGTS 33:5_RT2	5.863477	6.279702	6.54343	6.62968	6.899637	6.699372		7.828792	7.409287	7.141613	5.028633	7.026012	7.200312	7.417226	7.12228	7.159872	6.439779	7.06605	7.661131	7.639577	7.392879	7.635189	7.941324	7.778939	DGTS 33:5_RT2	INCHIKEY:ZJSLONZOYYTGOR-YBXLUXIJSA-N	C 43H 73NO 7	715.5	14.49	0.21
Cluster of Phosphatidylethanolamine 18:2-18:2_RT1	7.500811	7.841948	7.928039	7.76849	8.006548	7.957684	8.693727	8.991295	8.311652	7.921883		7.576638	7.917537	8.3571	8.274855	8.106288	7.835863	7.929409	8.650388	8.916208	8.982448	8.79786	8.972357	8.663524	Cluster of Phosphatidylethanolamine 18:2-18:2_RT1	INCHIKEY:WDBJINMJHHHMJV-WRGXGLASSA-N	C 41H 74NO 8P	739.5	13.96	0
Phosphatidylethanolamine 18:2-18:2_RT1	7.500811	7.841948	7.928039	7.76849	8.006548	7.957684	8.693727	8.991295	8.311652	7.921883		7.576638	7.917537	8.3571	8.274855	8.106288	7.835863	7.929409	8.56713	8.900407	8.982448	8.79786	8.972357	8.663524	Phosphatidylethanolamine 18:2-18:2_RT1	INCHIKEY:WDBJINMJHHHMJV-WRGXGLASSA-N	C 41H 74NO 8P	739.5	13.96	0
DGTS 35:7_RT1	6.686926	7.240008	7.256996	7.391727	7.60345	7.259603	8.184859	8.532909	7.640208	7.002736		6.762731	7.917537	8.097162	7.97022	7.783012	7.237597	7.444245	8.276104	8.538195	8.309296	8.262143	8.459557	8.292536	DGTS 35:7_RT1	INCHIKEY:MMWAGUKILGIZPW-PMGILLJXSA-N	C 45H 73NO 7	739.5	13.95	0
Glycerophospho-N-oleoyl ethanolamine_RT1	8.014215	7.25302	7.987369	7.869924	8.069852	8.039094	7.03028	7.481431	8.218829	6.727201	6.048682	7.282288	6.918683		6.929099	7.803136	7.59224	8.023412	7.472088	7.839785	8.059842	8.101262	8.303016	8.035961	Glycerophospho-N-oleoyl ethanolamine_RT1	CASNO:201738-24-1	C 23H 46NO 7P	479.3	10.76	0
NCGC00384744-01!5-hydroxy-3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one_RT4	7.488443	8.14906	8.185283	8.115684	8.556906	8.32807	5.43249	6.96961	7.282492	7.281407		5.881275	7.850598	7.741047	8.052205	7.642864	8.100418	7.92227	7.164947	7.269864	5.316955	7.055424	7.483413	5.261662	NCGC00384744-01!5-hydroxy-3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one_RT4	INCHIKEY:GODZRCRSZUIPBM-RECXWPGBSA-N	C 22H 22O 11	462.1	8.4	0.02
Adenine_RT1	9.255569	9.224143	9.352809	7.992185	8.1578	9.26338	9.43207	9.272411	9.371007	9.664339	9.148861	9.390338	8.942349	9.180098	7.834333	9.1595	9.598217	9.359667	9.320951	9.270817	9.369835	9.37776	9.308037	9.278169	Adenine_RT1	CASNO:73-24-5	C 5H 5N 5	135.1	5.14	0.04
Ile-Leu_RT1	7.398627	7.320442	7.33257	7.467392	7.512803	7.297173	7.180758	7.170516	7.228163	7.445899	7.136059	7.500405	6.96537	7.376665	7.37161	7.328404	5.682312	7.528813	5.490099	7.289452	7.251383	7.522592	7.324393	7.307947	Ile-Leu_RT1	INCHIKEY:JWBXCSQZLLIOCI-UHFFFAOYSA-N	C 12H 24N 2O 3	244.2	6.22	0.58
Proline_RT1	8.738731	8.75744	9.168058	8.852558	9.040846	8.729458	8.838338	8.869658	8.729945	8.802491	8.441387	8.447341	9.63091	9.058501	9.214871	8.892155	9.149246	9.020042	9.018144	9.11961	8.898947	8.965861	8.853536	8.65366	Proline_RT1	INCHIKEY:ONIBWKKTOPOVIA-BYPYZUCNSA-N	C 5H 9NO 2	115.1	1.21	0.01
Val-Ile_RT3	7.641297	7.520037	7.48993	7.535509	7.689167	7.57976	7.092021	7.009563	7.239475	7.671926	7.110307	7.063299	7.19172	7.587739	7.506411	7.192281	7.982339	7.950557	7.345264	7.505665	7.344665	7.375756	7.074889	7.491821	Val-Ile_RT3	CASNO:20556-14-3	C 11H 22N 2O 3	230.2	5.5	0.12
Arginine_RT1	9.231662	9.20241	9.497612	9.68638	9.553024	9.670227	10.05097	10.13246	9.752289	9.9228	9.780769	9.564542	10.37024	10.06478	10.34185	9.497551	7.860765	9.789214	10.21362	10.1313	9.884136	9.907292	9.789005	9.956168	Arginine_RT1	INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N	C 6H 14N 4O 2	174.1	2.58	0.03
Arginine_RT7	8.434421	8.346239	8.417786	8.809784	8.696206	8.639706	8.609179	8.674494	8.283696	8.140524	8.133058	7.73976	9.524534	9.27761	9.328614	8.341337	8.627851	8.700715	8.972417	8.851233	8.624562	8.469599	8.476501	8.129984	Arginine_RT7	INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N	C 6H 14N 4O 2	174.1	21.12	0
Cluster of Orientin_RT1	8.623036	8.662519	8.947023	8.694617	8.808808	8.596838	7.925875	7.617876	7.59297	7.748614	7.03457	6.791324	8.595519	8.565582	8.812693	8.401192	8.625893	8.636368	7.452816	7.465616	7.963255	7.185734	7.336287	6.811631	Cluster of Orientin_RT1	INCHIKEY:PLAPMLGJVGLZOV-YJQKKJGLSA-N	C 21H 20O 11	448.1	6.2	0
Orientin_RT1	8.623036	8.662519	8.947023	8.694617	8.808808	8.596838	7.925875	7.617876	7.59297	7.748614	7.03457	6.791324	8.595519	8.565582	8.812693	8.401192	8.625893	8.636368	7.452816	7.465616	7.963255	7.185734	7.336287	6.811631	Orientin_RT1	INCHIKEY:PLAPMLGJVGLZOV-YJQKKJGLSA-N	C 21H 20O 11	448.1	6.2	0
Cluster of Turanose_RT1	9.842035	10.02632	9.937162	9.943118	10.28273	9.83475	10.52762	10.49211	10.40595	10.67497	9.984842	10.38109	10.12856	10.15379	10.27992	10.23085	10.1121	8.571497	10.23565	10.6907	10.58364	10.42352	10.3299	10.22578	Cluster of Turanose_RT1	HMDB:HMDB11740	C 12H 22O 11	342.1	1.2	0.14
Turanose_RT1	9.842035	10.02632	9.937162	9.943118	10.28273	9.83448	10.52762	10.49204	10.40595	10.67497	9.984452	10.38109	10.12856	10.15372	10.27992	10.23085	10.1121	8.571497	10.23538	10.6907	10.58364	10.42352	10.3299	10.22576	Turanose_RT1	HMDB:HMDB11740	C 12H 22O 11	342.1	1.2	0.14
N-Oxyclozapine_RT1						6.628516		6.748404			6.937624			6.361726					7.023459					5.938075	N-Oxyclozapine_RT1	CASNO:34233-69-7	C 18H 19ClN 4O	342.1	1.04	0.89
Adenosine_RT2	8.684768	8.964232	8.936685	8.400725	9.073084	8.669619	9.18679	8.78396	9.006331	8.97728	7.882402	8.416201	9.238516	9.120425	9.281308	9.165504	8.526003	8.629809	8.803264	8.784074	8.920064	9.023864	8.82436	8.371867	Adenosine_RT2	CASNO:58-61-7	C 10H 13N 5O 4	267.1	6.18	0.17
D-Psicose_RT1	9.550526	9.749	9.732792	9.690854	10.06467	9.606179	9.627397	9.674521	9.722237	9.953862	9.474547	9.70504	9.017389	9.223065	9.568638	9.89248	9.979993	9.729691	9.810407	9.852607	9.78552	9.639982	9.515439	9.449984	D-Psicose_RT1	CASNO:551-68-8	C 6H 12O 6	180.1	1.26	0.01
Norvaline_RT1	8.69556	8.747758	8.83051	8.833855	8.839543	8.545018	8.886185	9.069213	8.741722	8.738786	8.863257	8.646635	8.398855	8.596883	8.803196	8.806697	9.058169	8.877788	9.353981	8.853493	8.852164	9.230341	9.100941	8.883262	Norvaline_RT1	HMDB:HMDB13716	C 5H 11NO 2	117.1	1.21	0.06
Threonine_RT1	7.970505	7.996944	7.939645	8.080174	8.154173	7.919731	8.487175	8.434451	8.220121	8.349096	8.480531	8.082355	7.519594	7.920434	8.112282	8.252105	8.386781	8.301444	8.829599	8.240539	7.87655	8.60692	8.445013	8.251677	Threonine_RT1	INCHIKEY:AYFVYJQAPQTCCC-GBXIJSLDSA-N	C 4H 9NO 3	119.1	1.21	0.06
Citrulline_RT1	9.413538	9.275326	9.547039	9.824259	8.917947	8.993241	9.228609	9.027802	8.920391	7.993187	8.378297	8.396636	9.691721	9.325846	9.773161	8.701821	8.57142	8.926781	8.948152	9.014926	8.642673	8.073995	8.033997	7.616277	Citrulline_RT1	HMDB:HMDB00904	C 6H 13N 3O 3	175.1	1.19	0
Cluster of Cynaroside_RT2	8.012916	8.306138	9.049572	8.683659	8.814188	8.896324	8.271461	7.244457	8.066548	7.399916	7.856067	6.408887	7.746098	8.077363	8.832922	7.902751	8.323489	8.092795	7.072093	6.97402	6.323829	6.444312	7.653434	5.752513	Cluster of Cynaroside_RT2	INCHIKEY:PEFNSGRTCBGNAN-QNDFHXLGSA-N	C 21H 20O 11	448.1	7.65	0
Cynaroside_RT2	8.012916	8.306138	9.049572	8.683659	8.814188	8.896324	8.271461	7.244457	8.066548	7.399916	7.856067	6.408887	7.746098	8.077363	8.832922	7.902751	8.323489	8.092795	7.072093	6.97402	6.323829	6.444312	7.653434	5.752513	Cynaroside_RT2	INCHIKEY:PEFNSGRTCBGNAN-QNDFHXLGSA-N	C 21H 20O 11	448.1	7.65	0
Orientin_RT2			8.614951	7.69225	7.999277	8.39048	6.651041	7.244457	7.330227	7.399916	6.385439	6.408887	7.515642		8.4231		7.08566		7.072093	6.97402		6.444312	7.119708	5.752513	Orientin_RT2	CASNO:28608-75-5	C 21H 20O 11	448.1	6.95	0.42
lysoPE 16:0_RT3	7.606645	7.921575	8.343246	7.867054	8.202746	7.833059	8.791359	8.969921	8.81433	8.725915	8.426607	8.952784	8.574899	8.35898	8.589673	8.093757	7.74869	8.257792	8.781569	8.836194	8.634773	8.917798	9.006308	8.851998	lysoPE 16:0_RT3	INCHIKEY:YVYMBNSKXOXSKW-GNLPSFAGNA-N	C 21H 44NO 7P	453.3	12.55	0
Neodiosmin_RT4	8.457534	8.586146	8.853371	8.880293	9.213105	9.023052	7.978118	7.793642	7.84248	8.134622	8.00529	7.755209	8.867723	8.755354	8.891266	8.631607	9.053488	8.829	7.885496	7.455111	7.87482	7.404326	7.948556	7.829911	Neodiosmin_RT4	CASNO:38665-01-9	C 28H 32O 15	608.2	8.28	0
D-Tryptophan_RT1	8.519836	8.828105	9.215462	9.103856	8.840248	8.828353	9.783304	9.898977	9.458247	9.864546	9.791074	9.631017	9.048682	9.222595	9.010596	9.470048	9.617652	9.50531	10.11454	9.696093	9.563919	10.06139	9.927933	9.82975	D-Tryptophan_RT1	HMDB:HMDB13609	C 11H 12N 2O 2	204.1	6.99	0
L-Asparagine_RT1	9.056012	9.350322	9.242011	9.378353	9.604977	9.434914	10.05526	9.969777	9.68844	9.993752	9.785706	9.800905	9.450183	9.303329	9.640528	9.979027	9.961541	9.846943	9.996066	9.983738	9.743055	10.03435	9.689509	9.65109	L-Asparagine_RT1	CASNO:70-47-3	C 4H 8N 2O 3	132.1	1.15	0
Palmitoyl-EA_RT3	7.83874	7.607018	8.257536	7.53329	7.736301	7.737821	7.845973	7.899598	8.014217	8.123899	7.509955	7.916973	7.732732	7.986185	7.938469	7.966784	8.218318	7.884927	8.006768	7.981101	7.925312	7.909879	7.91121	8.084761	Palmitoyl-EA_RT3	INCHIKEY:HXYVTAGFYLMHSO-UHFFFAOYSA-N	C 18H 37NO 2	299.3	15.22	0.49
Glutamic acid_RT1	7.787952	7.815292	7.781054	8.017547	8.053825	7.515214	8.388499	8.222205	8.14709	8.128778	7.488118	7.623524	8.398932	8.406825	8.567449	7.912072	8.298818	8.233479	8.44266	8.362176	8.331232	8.594452	7.947309	8.32546	Glutamic acid_RT1	INCHIKEY:WHUUTDBJXJRKMK-VKHMYHEASA-N	C 5H 9NO 4	147.1	1.05	0
Linoleic acid_RT4	10.30133	10.2337	10.28126	10.00505	10.02252	10.25834	9.788569	10.33828	10.2252	10.23273	9.914271	10.13198	9.797355	10.34995	10.3166	10.36678	10.2614	10.14732	9.957237	9.859626	10.10416	9.712105	9.949122	10.03282	Linoleic acid_RT4	CASNO:60-33-3	C 18H 32O 2	280.2	10.95	0.28
Linolenic acid_RT5	10.34478	10.30607	10.38947	10.14254	10.17389	10.38311	9.195151	9.076443	9.227185	9.435179	8.663853	8.924073	9.321787	9.637049	9.518067	10.11123	9.8804	10.14918	9.029696	9.626738	9.544362	8.717086	8.879454	8.996723	Linolenic acid_RT5	INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N	C 18H 30O 2	278.2	10.76	0
5-OXO-D-PROLINE_RT1	8.666122	8.496674	8.58651	8.436598	8.648059	8.43207	8.908134	8.68817	8.702317	8.702623	8.311125	8.457358	8.969216	8.813412	9.12128	8.823356	8.652556	8.599093	8.900278	8.562447	8.409163	8.934642	8.548056	8.345556	5-OXO-D-PROLINE_RT1	INCHIKEY:ODHCTXKNWHHXJC-UHFFFAOYSA-N	C 5H 7NO 3	129	1.14	0.09
13-Docosenamide, (Z)-_RT4	7.862126	7.80097	8.14975	7.950841	8.059999	7.80443	7.312926	7.579039	7.191193	7.382735	7.891779	7.058777	8.307957	8.265648	8.096745	7.974668	7.373693	7.473574	7.859396	7.102654	7.838068	7.172664	7.000018	6.714676	13-Docosenamide, (Z)-_RT4	CASNO:112-84-5	C 22H 43NO	337.3	19.2	0
Fructose 6-phosphate_RT1	6.637917	6.794373	7.456481	7.684437	7.792811	6.696942	7.333176	7.254977	7.047212	7.608354	6.872876	7.484965	7.287927	7.156898	7.609215	7.575655	7.566824	7.326475	7.474531	7.316643	7.480175	7.430821	7.57025	7.14309	Fructose 6-phosphate_RT1	HMDB:HMDB00124	C 6H 13O 9P	260	1.02	0.63
MG(16:0/0:0/0:0)[rac]_RT7	9.301126	10.09957	10.10762	9.511212	9.591141	9.410795	10.01425	10.22909	10.04024	10.08817	9.670581	10.07247	9.91328	9.580615	9.72746	9.66381	9.783458	9.609335	9.92766	9.903175	10.1753	10.18019	9.874108	10.05992	MG(16:0/0:0/0:0)[rac]_RT7	INCHIKEY:QHZLMUACJMDIAE-UHFFFAOYSA-N	C 19H 38O 4	330.3	16.17	0.05
N-Oleoylethanolamine_RT3	8.614224	8.610858	8.748265	8.237357	8.360403	8.696526	8.605944	8.37424	9.20102	8.368935	7.619792	7.569055	8.833357	8.99413	8.670359	9.209144	9.200324	8.980438	7.558367	8.486674	8.806949	8.735677	8.288002	8.297818	N-Oleoylethanolamine_RT3	CASNO:111-58-0	C 20H 39NO 2	325.3	15.65	0.01
Anandamide (18:2, n-6)_RT8	8.976674	8.906813	9.047039	8.4877	8.83309	9.162614	8.598939	8.825686	9.170871	8.837279	8.004395	8.341907	8.930592	9.097481	9.130202	9.22257	9.258833	9.018979	9.120581	8.950967	9.113416	8.809775	8.635479	8.671163	Anandamide (18:2, n-6)_RT8	INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N	C 20H 37NO 2	323.3	14.94	0.02
N-Acetylglutamic acid_RT1	7.706135	8.526203	7.651294	7.610213	8.701716	7.711645	7.251394	6.870296	7.278243	6.88875	7.280125	7.017573	7.565773	7.586398	7.754764	7.586654	8.644723	7.431176	6.918106	8.572476	8.397529	6.740763	6.566133	6.252764	N-Acetylglutamic acid_RT1	HMDB:HMDB01138	C 7H 11NO 5	189.1	1.04	0.02
5-Acetyl-2-hydroxybenzoic acid_RT2	8.586201	7.692428	7.833277	8.377488	8.741166	8.412771	9.173105	9.206704	8.325806	8.790923	8.948197	8.137854	7.585426	8.176038	7.94235	8.468966	8.572271	8.303456	9.094529	9.174869	8.464837	8.107818	7.581303	7.991199	5-Acetyl-2-hydroxybenzoic acid_RT2	CASNO:13110-96-8	C 9H 8O 4	180	2.77	0.01
Phosphatidylethanolamine lyso 18:2_RT1	8.626333	8.66137	8.291776	8.518417	8.646127	8.119973	8.530913	8.579324	8.52719	8.852351	8.523613	8.933042	8.467858	8.764161	8.392235	8.630486	8.853607	7.990807	8.972474	8.884658	8.711239	8.856213	9.067538	8.500936	Phosphatidylethanolamine lyso 18:2_RT1	INCHIKEY:DTTGTTCKWRAIFM-HDXUUTQWSA-N	C 23H 44NO 7P	477.3	10.46	0.32
1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1	8.024435	7.935164	8.43573	7.819902	8.099747	7.876295	8.2046	8.476709	8.484498	8.021372	7.856414	8.279321	8.010875	8.531413	8.580152	7.869895	7.572026	7.617241	8.355161	7.993821	7.972432	8.05238	8.123281	7.876269	1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1	CASNO:30227-18-0	C 22H 45O 9P	484.3	10.93	0.02
1-(9Z-Octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT3	8.114663	8.088365	8.119058	7.719063	7.482104	7.511703	7.646904	7.734357	7.598601	7.170816	6.753575	7.299306	7.679831	8.113135	7.921643	8.057649	7.347244	7.355918	7.336987	7.502113	6.903972	6.63025	7.261998	6.862909	1-(9Z-Octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT3	CASNO:125715-20-0	C 24H 47O 9P	510.3	11.14	0
NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one_RT1	8.909782	8.912873	8.84576	8.795832	9.093417	8.843865	7.906929	7.558254	7.940463	7.838699	7.423359	7.76877	8.750433	8.937905	8.891053	8.614709	8.783178	8.748633	7.60813	7.750053	6.953774	6.78076	6.832207	7.260255	NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one_RT1	INCHIKEY:OVMFOVNOXASTPA-UHFFFAOYSA-N	C 26H 28O 14	564.1	5.89	0
NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT3	8.93565	9.088138	9.219817	9.084219	9.436104	9.275058	8.095095	7.664436	8.048254	7.972657	7.092601	7.052868	9.015386	8.894991	9.038384	9.404529	9.654113	9.434349	8.087397	7.553932	7.66721	7.381237	7.632431	7.654263	NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT3	INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N	C 23H 24O 12	492.1	8.61	0
HOMOGENTISATE_RT4	8.177331	8.235509	8.276703	8.34388	8.339484		8.285486		6.757109				6.68049		8.223616		6.7263				7.241368				HOMOGENTISATE_RT4	INCHIKEY:IGMNYECMUMZDDF-UHFFFAOYSA-N	C 8H 8O 4	168	6.35	0.03
Monoolein_RT6	8.430182	7.410601		8.48765	8.69142					9.026381		7.370365	8.950293	8.922135	9.113599	9.154906	7.508949			7.292679	9.21347				Monoolein_RT6	CASNO:111-03-5	C 21H 40O 4	356.3	16.54	0.15
Juglone glucoside_RT2	8.316625	8.37042	8.737102	8.937019	8.543743	7.847412	9.225226	9.129954	8.88901	9.100144	9.163265	8.739792	8.103643	8.38078		8.634182	8.949607	8.1298	8.797693	8.610291	8.445588	8.087321	8.40592	8.131537	Juglone glucoside_RT2	HMDB:HMDB33563	C 16H 16O 8	336.1	2.75	0.01
Kelampayoside A_RT2	7.584481	7.260515	7.605145	7.571761	7.692522	7.352891	8.622873	8.650947	8.462033	8.601801	8.918804	8.59998	7.68836	7.723983	7.915924	7.634006	7.811579	7.758976	8.647194	8.502367	8.662898	8.366076	8.383813	8.300807	Kelampayoside A_RT2	HMDB:HMDB38714	C 20H 30O 13	478.2	7.32	0
Ceriporic acid B_RT7	9.20358				9.426001	7.671093					9.476221	9.582647	9.642362	9.673352		9.471484		9.401791	10.07628	7.836105	9.497529	9.703581		9.784371	Ceriporic acid B_RT7	INCHIKEY:GFBJXFMJWQHQJC-LJQANCHMSA-N	C 21H 38O 4	354.3	15.61	0.56
9Z,12Z-Octadecadienyl acetate_RT2	7.894642	7.844893	7.843582	7.978176	8.065519	7.857732	7.131002	7.337016	7.538782	7.309032	5.36698	6.852977	7.473227	8.081429	7.827057	8.196332	7.97856	7.778518	7.615699	7.618252	7.70534	7.35718	7.644587	7.44396	9Z,12Z-Octadecadienyl acetate_RT2	INCHIKEY:KFXARGMQYWECBV-NQLNTKRDSA-N	C 20H 36O 2	308.3	12.01	0.01
Cluster of Lucyobroside	6.521867	7.3901	7.328972	7.095359	7.398977	7.181655	7.70131	8.103718	7.69994	7.436914	6.417229	7.460259	7.891832	7.511868	7.697678	7.159831	7.471137	7.66462	8.128137	8.139178	8.053311	8.111541	8.115294	8.289594	Cluster of Lucyobroside	HMDB:HMDB31983	C 39H 73NO 9	699.5	16.98	0
Lucyobroside	6.521867	7.3901	7.328972	7.095359	7.398977	7.181655	7.70131	8.103718	7.69994	7.436914	6.417229	7.460259	7.891832	7.511868	7.697678	7.159831	7.471137	7.66462	8.128137	8.139178	8.053311	8.111541	8.115294	8.289594	Lucyobroside	HMDB:HMDB31983	C 39H 73NO 9	699.5	16.98	0
PE(O-16:0/18:3(9Z,12Z,15Z))	6.521867	7.025335	7.064763	6.693765	6.992012	7.033131	7.415044	7.81887	7.462194	7.168925	6.09957	7.15481	7.537705	7.304009	7.443848	6.981204	7.183949	7.368843	7.788035	7.846471	7.833558	7.903147	7.91519	8.040976	PE(O-16:0/18:3(9Z,12Z,15Z))	INCHIKEY:ZBKNDTCIZSRRJR-KDLFGSSSSA-N	C 39H 74NO 7P	699.5	16.98	0
Cluster of GlcCer(d14:2(4E,6E)/20:0(2OH))_RT3	7.807337	7.915208	8.067204	7.974832	8.100551	8.163604	8.390759	8.728819	8.218213	8.086243	7.492735	7.989871	8.265298	8.278683	8.167265	7.629374	8.139548	8.103304	8.830389	8.771322	8.73221	8.78087	8.760102	8.614644	Cluster of GlcCer(d14:2(4E,6E)/20:0(2OH))_RT3	INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N	C 40H 75NO 9	713.5	17.55	0
GlcCer(d14:2(4E,6E)/20:0(2OH))_RT3	7.807337	7.915208	8.067204	7.974832	8.100551	8.163604	8.390759	8.728819	8.218213	8.086243	7.492735	7.989871	8.265298	8.278683	8.167265	7.629374	8.139548	8.103304	8.830389	8.771322	8.73221	8.78087	8.760102	8.614644	GlcCer(d14:2(4E,6E)/20:0(2OH))_RT3	INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N	C 40H 75NO 9	713.5	17.55	0
PC(O-14:0/18:3(9Z,12Z,15Z))_RT3	7.438331	7.53502	7.767138	7.490279	7.773291	7.935594	7.979345	8.412862	7.931336	7.656833	7.107729	7.673008	7.793187	7.767124	7.818027		7.888838		8.481266	8.41615	8.254496	8.468987	8.474056	8.111093	PC(O-14:0/18:3(9Z,12Z,15Z))_RT3	INCHIKEY:PYJVKRHLERXAPH-GZVVHSCDSA-N	C 40H 76NO 7P	713.5	17.54	0
Dodecyl acetate_RT7	8.287118	8.855869	8.964138	8.874718	8.939375	8.08152	9.123199	9.16753	8.962776	9.210568	8.865855	9.047501	8.914389	8.411857	8.837153	9.008056	9.017672	8.968959	9.170396	9.198746	9.192913	9.145824	9.031864	9.057279	Dodecyl acetate_RT7	HMDB:HMDB38969	C 14H 28O 2	228.2	14.83	0.09
Cluster of Ophiopogonin C'_RT6	6.760746	7.68129	7.871169	7.354467	7.812988	7.803019	9.446944	9.530959	9.244619	8.879799	9.01748	9.388437	8.40881	7.774186	8.58233	8.134278	7.748105	8.19705	9.048109	9.109438	9.545243	9.537866	9.358005	9.419761	Cluster of Ophiopogonin C'_RT6	HMDB:HMDB29312	C 39H 62O 12	722.4	12.79	0
Ophiopogonin C'_RT6	6.760746	7.68129	7.871169	7.354467	7.812988	7.803019	9.446944	9.530959	9.244619	8.879799	9.01748	9.388437	8.40881	7.774186	8.58233	8.134278	7.748105	8.19705	9.048109	9.109438	9.545243	9.537866	9.358005	9.419761	Ophiopogonin C'_RT6	HMDB:HMDB29312	C 39H 62O 12	722.4	12.79	0
PG 33:7_RT6		7.68129	7.871169	7.354467	7.812988	7.55128	9.27743	9.286819	9.067931	8.879799	8.827953	9.185216	7.962743	7.774186	8.163509	7.776291	7.748105	7.947757	9.048109	9.109438	9.271283	9.330855	9.094479	9.151812	PG 33:7_RT6	INCHIKEY:QXQXOHFOHNQQNW-WMYDLSRKSA-N	C 39H 63O 10P	722.4	12.8	0
Prephytoene diphosphate_RT1	6.760746					7.446378	8.956365	9.164447	8.768689		8.566044	8.960966	8.216317		8.373863	7.883594		7.837275			9.215343	9.116671	9.015923	9.08292	Prephytoene diphosphate_RT1	HMDB:HMDB03023	C 40H 68O 7P 2	722.4	12.79	0.03
28-hydroxy-octacosanoic acid							6.433593	7.549841	6.657674	5.812802		5.749722	6.006696	5.389299	4.82393				7.86559	7.562449	7.630095	7.389641	7.081468	6.815351	28-hydroxy-octacosanoic acid	INCHIKEY:DQDKWDYKDPDWMY-UHFFFAOYSA-N	C 28H 56O 3	440.4	18.57	0
MG(0:0/24:1(15Z)/0:0)			4.765992	4.836467	5.915117	6.212016	7.548337	8.106332	7.279315	7.227437	7.254028	7.396153	8.162122	7.607864	7.531223		8.139685	7.195954	7.691985	8.419539	7.964848	7.372013	7.76045	7.862894	MG(0:0/24:1(15Z)/0:0)	HMDB:HMDB11559	C 27H 52O 4	440.4	17.21	0
DG 25:1_RT2							7.106223	7.590987	6.127676	7.062299		6.848118							7.816593	7.0579	8.174225	8.129867	7.453174	7.426435	DG 25:1_RT2	INCHIKEY:AAWQSNADYPQWOM-OJZIWDLZNA-N	C 28H 52O 5	468.4	11.76	0
Cluster of Robtein_RT12	7.226056	7.205711	7.082407	7.289242	7.152634	6.887002	6.582081	6.180707	6.527879	6.63074		5.990369	8.475837	7.321676	7.303941	6.822031	6.865507	7.042246	7.891314	6.790942	6.53195	5.939701	4.935558	5.12045	Cluster of Robtein_RT12	INCHIKEY:NLAXFZHJXUCLDR-DAFODLJHSA-N	C 15H 12O 6	288.1	20.78	0
Robtein_RT12	7.226056	7.205711	7.082407	7.289242	7.152634	6.887002	6.582081	6.180707	6.527879	6.63074		5.990369	8.475837	7.321676	7.303941	6.822031	6.865507	7.042246	7.891314	6.790942	6.53195	5.939701	4.935558	5.12045	Robtein_RT12	INCHIKEY:NLAXFZHJXUCLDR-DAFODLJHSA-N	C 15H 12O 6	288.1	20.78	0
Eriodictyol_RT8	7.212068	7.161656	7.027053	7.207252	7.12044	6.887002	6.251182	5.997606	6.450385	6.50385		5.828979	7.314909	7.303398	7.249092	6.798525	6.845883	6.77212	6.736324	6.630903	6.440342	5.841298	4.935558		Eriodictyol_RT8	HMDB:HMDB05810	C 15H 12O 6	288.1	20.86	0
Dimethyl diethylmalonate_RT2						7.693544	7.807804		7.835744		8.127218	7.880489	7.756891	7.651622	7.647816		7.805821	7.413614				7.949256	7.836259	7.915344	Dimethyl diethylmalonate_RT2	CASNO:27132-23-6	C 9H 16O 4	188.1	8.81	0.04
4-O-Caffeoylshikimic acid_RT4	8.366776	8.824439	8.793081	8.22263		8.338017		8.152718			9.444751	9.152625			8.018141		7.304044	7.579669	8.992514	8.891148	8.741874	7.842203		8.942715	4-O-Caffeoylshikimic acid_RT4	HMDB:HMDB33997	C 16H 16O 8	336.1	4.04	0.08
Hexacosanedioic acid_RT5							8.024849	8.818604	8.120953	8.424949	8.203378	8.359785			7.371039			7.886002	8.958205	8.706901	8.834265	8.543068	8.267713	8.220555	Hexacosanedioic acid_RT5	INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N	C 26H 50O 4	426.4	16.86	0
Ambrettolic acid_RT6	8.485769	8.368958	9.069998	8.051795	9.011905	8.926689	8.529815			8.094574	8.165015	8.587725	8.400475		7.639657		8.439663	8.194236		8.479693	8.268643	8.974848	8.128872		Ambrettolic acid_RT6	INCHIKEY:MKIFOPBVDBXRTO-DUXPYHPUSA-N	C 16H 30O 3	270.2	10.94	0.4
6-Hydroxyluteolin 6,3'-dimethyl eter 7-rutinoside_RT1	8.952084	9.004124	9.159574	9.108474	9.306428	9.221749	7.633026	7.248279	7.640441	7.22662	6.872726	8.151497	9.140594	9.002963	9.081483	9.051311	9.40357	9.250605	7.828384	7.483045	7.469661	7.396314	7.598514	7.075923	6-Hydroxyluteolin 6,3'-dimethyl eter 7-rutinoside_RT1	INCHIKEY:PYPKJBUJNZMSTH-YCCWISTASA-N	C 29H 34O 16	638.2	8.34	0
Jangomolide_RT2	7.620357	7.797628	7.430831	7.766094	7.382772	7.25571					6.249779	6.229303	7.457673	7.568386	7.843376	6.885849	7.3453	7.203694						6.375014	Jangomolide_RT2	HMDB:HMDB38158	C 26H 28O 8	468.2	11.66	0
(13R,14R)-7-Labdene-13,14,15-triol_RT4	8.10638	7.149436	7.395556	5.424215	7.549402	5.982479	6.897366	6.660065	7.249349	7.066489		5.763723	7.32555	7.639379	5.46556	8.197939	7.533855	7.242662	7.222379	7.151136	7.918424	6.80067	7.019016	7.421329	(13R,14R)-7-Labdene-13,14,15-triol_RT4	HMDB:HMDB34958	C 20H 36O 3	324.3	11.82	0.14
Okanin 4'-gentiobioside_RT2	7.996133	8.00393	7.780244	7.50441	8.148567	8.22632	7.167834	5.984224	6.881622	6.660739	4.836272	6.280694	7.644238	8.068881	8.09397	8.886804	8.368086	7.84372	7.123909	6.758819		6.30268	6.137717	4.564709	Okanin 4'-gentiobioside_RT2	INCHIKEY:RSIUIFIIPQHJPT-GXPKAAGFSA-N	C 27H 32O 16	612.2	2.89	0
Phosphatidylethanolamine lyso 18:2_RT3							8.903399	9.226257	9.119351	8.736441	8.523291	8.668148	8.379571	8.333943					7.507839		6.932139	8.608274	8.630996	8.433822	Phosphatidylethanolamine lyso 18:2_RT3	INCHIKEY:DTTGTTCKWRAIFM-HDXUUTQWSA-N	C 23H 44NO 7P	477.3	12.37	0
(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT2	6.959725	6.963217		7.601902	7.63286	7.610541	5.885469	7.000768		7.812859	7.49428	8.266674	7.385633		7.742249	7.620299	7.812199		7.436932	6.906533	7.688315	8.176205	8.144163	7.957487	(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT2	HMDB:HMDB40611	C 18H 32O 5	328.2	8.32	0.07
Pantoyllactone glucoside_RT4		7.754118	8.203154	7.969566	7.956004	7.744778	8.51601	8.472671	8.351022	8.308431	8.107449	8.32364	7.938045	7.764135	7.995749	8.168594	8.11655	8.132799	8.554964	8.478601	8.465205	8.371267	8.356524	8.335275	Pantoyllactone glucoside_RT4	HMDB:HMDB41269	C 12H 20O 8	292.1	12.14	0
Epicatechin_RT7	9.287811			9.443548		9.15518	9.568089			9.649856	9.06123	9.499157				9.245699	9.242202	9.036197				7.931211		8.282531	Epicatechin_RT7	HMDB:HMDB01871	C 15H 14O 6	290.1	7.89	0.02
Gamma-glutamyl-Aspartate	7.469666	7.228217	7.092663	7.34902	7.221783	7.243004	7.693489	7.426094	7.507213	7.558958	7.345825	7.150072	7.971101	7.733846	7.986089	7.613806	7.671839	7.769045	8.05969	7.638562	7.183146	7.567805	7.335089	7.09999	Gamma-glutamyl-Aspartate	HMDB:HMDB29145	C 9H 15N 3O 6	261.1	1.02	0.02
9E,11-Tetradecadienyl acetate_RT9	7.557815	7.606018	7.405372	7.407541	7.139147	6.785444	7.46014	7.747888	8.045431	7.904508	7.141235	8.044697	6.599195		6.452788	7.282076	7.266685	7.310742	7.544359	7.493872	7.728011	7.878664	7.575464	7.497248	9E,11-Tetradecadienyl acetate_RT9	INCHIKEY:RFEQLTBBKNKGGJ-YTXTXJHMSA-N	C 16H 28O 2	252.2	16.16	0
Methyl hydrogen fumarate_RT1	8.043648	8.122746	8.042215	8.210556	8.481992	7.831298	8.704261	8.6194	8.382243	8.737258	7.824657	8.591903	7.847147	7.731941	8.02658	8.164891	8.381871	8.056518	8.636225	8.866053	8.248826	8.75757	8.490167	8.466135	Methyl hydrogen fumarate_RT1	HMDB:HMDB33809	C 5H 6O 4	130	1.22	0.03
(S)-MALATE_RT1	9.078867	9.133549	8.991934	9.005083	9.115724	9.0271	9.08314	8.834357	9.005191	8.980366	8.131467	8.638178	8.673783	8.775868	8.847059	9.209489	9.0006	8.987649	9.071167	9.15723	8.868011	8.667779	8.763463	8.332083	(S)-MALATE_RT1	INCHIKEY:BJEPYKJPYRNKOW-REOHCLBHSA-N	C 4H 6O 5	134	1.04	0.02
3-oxohexacosanoic acid_RT1	6.775691	6.711863	6.784981	6.620568	6.597471	6.574026	7.966581	8.269835	7.791916	7.291943	7.016218	7.154802	7.15727	6.621094	6.971061	6.814698	7.054985	7.07423	8.362539	8.345416	8.230985	8.462255	8.407512	8.422008	3-oxohexacosanoic acid_RT1	INCHIKEY:PJQXMTFEXFYZCU-UHFFFAOYSA-N	C 26H 50O 3	410.4	13.85	0
14-hydroxy-12-tetradecenoic acid_RT3	7.191301	6.884791	7.122315	6.926382	7.176607	7.013805	6.925392	6.900878	6.728754	7.098054	6.970605	6.681698	6.987217	6.985898	6.426827	6.855746	7.820406	7.848114	7.296648	7.643523	7.176731	7.38899	6.948536	6.788648	14-hydroxy-12-tetradecenoic acid_RT3	INCHIKEY:ICTIYYVVZNILKD-PKNBQFBNSA-N	C 14H 26O 3	242.2	10.15	0.09
15-methyl-15S-PGE2_RT8	8.263921	8.029844	7.988418	7.175771	7.573978	8.195104	7.719144	7.365922	7.057126	6.97118	6.48297	7.730023	7.355395	7.27022	7.454521	8.099955	5.789238	7.518634	8.087213	7.581783	7.286621	6.429685	7.506259	7.350495	15-methyl-15S-PGE2_RT8	INCHIKEY:XSGQFHNPNWBVPT-DSFPJDRCSA-N	C 21H 34O 5	366.2	15.3	0.41
3,4-Methylenepimelic acid_RT3	7.435335	8.232541	7.564613	8.014762	7.874531	7.912921	8.540342	8.291739	8.537328	7.989715	7.233091	7.221699	8.06197	8.656408	8.449308	8.232423	8.413982	8.741119	8.315652	8.21559	8.335495	8.2828	7.971764	7.62151	3,4-Methylenepimelic acid_RT3	HMDB:HMDB59730	C 9H 12O 4	184.1	9.05	0
PGF1a alcohol_RT4			7.13107	7.503867	7.490947	6.944696	7.079468	6.628714		7.106586		6.53642		7.480762	7.750701	6.817866	7.918527	7.758604	6.938349	7.310895	7.188894	7.371903	7.286958	7.347941	PGF1a alcohol_RT4	INCHIKEY:PZXLDAYOXMEITH-YYFRNVAQSA-N	C 20H 38O 4	342.3	11.6	0.14
Dihydromelilotoside	7.135635	7.111285	6.869845	7.008554	7.218556	6.409975	7.448535	7.392757	7.379956	7.04645	7.479936	7.530137	6.443627	6.333179	6.99468	7.092964	6.720275	5.917396	7.558101	7.002072	7.117377	7.599407	7.536113	7.59406	Dihydromelilotoside	HMDB:HMDB38334	C 15H 20O 8	328.1	5.66	0.01
DG(18:3(6Z,9Z,12Z)/15:0/0:0)_RT1	8.360313	8.022802	8.531706	7.857253	8.087705	8.269766	8.058257	7.506105	8.83959	7.403032	7.730468	7.458589	7.501707	8.440796	8.577719	8.544434	8.61596	8.15553	8.537484	7.649737	8.082177	7.276468	7.895513	7.586063	DG(18:3(6Z,9Z,12Z)/15:0/0:0)_RT1	HMDB:HMDB07271	C 36H 64O 5	576.5	10.97	0.13
Isolariciresinol 9-O-beta-D-glucoside	6.962588	7.047927	7.322884	7.189259	7.618946	7.321257	7.563051	7.788174	7.473739	7.802918	7.455756	7.544847	7.356637	7.343294	7.57742	7.140629	7.025966	6.814746	7.698713	7.615426	7.997972	7.402258	7.493152	7.485246	Isolariciresinol 9-O-beta-D-glucoside	HMDB:HMDB32907	C 26H 34O 11	522.2	8.79	0
Maltulose_RT1	7.401721	8.422424	7.6999	7.382563	8.623427	7.031693	9.205009	8.574911	9.259677	9.182844	7.598913	8.374614	7.701559	7.433524	8.381639	8.727097	6.63409	6.065657	8.891687	7.687028	7.893618	8.47636	8.004976	7.370118	Maltulose_RT1	INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N	C 24H 44O 22	684.2	1.21	0.23
PS(18:2(9Z,12Z)/0:0)_RT3	6.970138	6.885619	7.260658	6.634373	6.98317	6.921922	7.104043	7.3503	7.424072	6.696835	6.744777	7.047527	7.048763	7.4368	7.224229	7.220008	7.005654	6.619228	7.156364	7.466939	7.1172	7.037007	7.232138	6.97634	PS(18:2(9Z,12Z)/0:0)_RT3	INCHIKEY:HLISFLFEEBTXRV-FRZHUQNDSA-N	C 24H 44NO 9P	521.3	10.52	0.06
NCGC00180383-02!3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one_RT2	7.208462	7.097803	7.249803	6.826036	7.233986	7.09774	7.828687	8.055157	7.867804	7.857657	7.686022	7.934196	6.936285	7.29546	7.254664	6.733019	4.769751	7.088608	7.930748	7.749262	7.879303	7.486773	7.514578	7.534301	NCGC00180383-02!3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one_RT2	INCHIKEY:ZITBJWXLODLDRH-UHFFFAOYSA-N	C 20H 22O 7	374.1	8.14	0.01
GlcAbeta-Cer(d18:1/18:0)_RT2		5.196907			5.326447		6.637038	7.088042	5.610992	5.320907		4.576001	6.062334	6.354928	5.340054		4.278373	5.525101	7.393105	7.356394	7.325812	7.449938	7.222358	7.165284	GlcAbeta-Cer(d18:1/18:0)_RT2	INCHIKEY:SXHBKSLGLTVIHI-IIRXRYSKSA-N	C 42H 79NO 9	741.6	19.36	0
Ipomeatetrahydrofuran_RT2				6.650115	6.719248		7.234182	6.613675	6.956993	7.020102		6.694747			7.067554	7.514117	7.660095	7.233386	7.517591	7.175602	7.255017	7.479881	7.785076	6.714081	Ipomeatetrahydrofuran_RT2	HMDB:HMDB40904	C 15H 28O 3	256.2	10.33	0
PA(19:1(9Z)/0:0)_RT1	5.635571	5.79111	4.887498				7.283583	6.57474	7.72286	4.557417		5.423962		4.636003		7.232676			6.544376	4.561604		6.13897			PA(19:1(9Z)/0:0)_RT1	INCHIKEY:PBTCGPITOGPANY-KUFMOJEASA-N	C 22H 43O 7P	450.3	11.33	0.03
Armillarin_RT1	8.279561	8.296968	8.382186	8.096393	8.616304	8.312132	8.434744	8.730022	8.43118	8.737476	8.699833	8.760756	8.32116	8.380569	8.246116	8.419354	8.378199	8.438607	8.538438	8.371633	8.613671	8.663885	8.363068	8.54359	Armillarin_RT1	HMDB:HMDB39380	C 24H 30O 6	414.2	13.48	0.02
1-Linoleoylglycerol_RT6		7.606363	8.095308	7.457963	7.67019		9.861863	8.493599	8.339643	8.007876		7.86832			9.673705	9.820024	7.571862	7.567299	8.252116	7.794263	9.765759	7.8871	7.71891	8.071287	1-Linoleoylglycerol_RT6	CASNO:2258-92-6	C 21H 38O 4	354.3	15.61	0.45
Pubescenol_RT1	7.104316	6.695039	6.814801	7.018409	6.660698	7.305971	7.042614	7.199145	7.277623	6.784359	6.67902	6.932648	6.074387	7.040437	6.512362	7.206413	6.81776	7.163391	7.279072	7.055424	6.898089	6.741509	7.508352	7.040443	Pubescenol_RT1	HMDB:HMDB30085	C 28H 42O 6	474.3	11.35	0.21
Lactosylceramide (d18:1/12:0)_RT2							7.619452	7.298003	7.105402			6.486868				6.228989				7.105834	6.655299	6.202943			Lactosylceramide (d18:1/12:0)_RT2	HMDB:HMDB04866	C 42H 79NO 13	805.6	15.88	0
Kaempferol 3-(6G-malonylneohesperidoside)_RT1	8.169042	7.711164	6.847544	8.360833		8.096373	4.69313						7.567514	7.507133	7.019652	6.345506	7.800906	8.096196							Kaempferol 3-(6G-malonylneohesperidoside)_RT1	INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N	C 30H 32O 18	680.2	1.9	0
trans-4-Carboxymethylenebut-2-en-4-olide_RT1	8.277405	8.218639	8.602087	8.398591	8.58682	8.101627	7.965607	6.755676	7.934362	7.391271	6.204205	6.748249	7.900764	8.222048	8.34837	8.278082	8.274475	8.13123	7.180849	7.76155	6.964116	5.756381	6.699203	6.689336	trans-4-Carboxymethylenebut-2-en-4-olide_RT1	HMDB:HMDB60518	C 6H 4O 4	140	1.04	0
9R,10S-epoxy-stearic acid_RT2	7.48964	7.622539	8.004755		8.214423	7.860255			7.174879	8.099333		7.03987		7.578694		7.675539	7.369649		7.54517	7.510418	7.538409				9R,10S-epoxy-stearic acid_RT2	INCHIKEY:IMYZYCNQZDBZBQ-DLBZAZTESA-N	C 18H 34O 3	298.3	9.64	0.17
(4E,8E,10E-d18:3)sphingosine_RT3	7.227356	7.09912	7.356649	7.600634	7.491276	7.428466	7.356554	7.505538	7.02358	8.823022	5.026434	8.387811	6.923458	9.119582	7.60795	9.175787	7.507455	7.612606	7.562651	8.11395	7.164394	7.251467	8.443412	6.992638	(4E,8E,10E-d18:3)sphingosine_RT3	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	10.87	0.95
Ugonin E_RT5				7.127702	7.664718	7.238688	8.093903	8.148098	7.640195	8.411402	7.846996	8.149686	7.759322	7.511051	7.284141	7.646886		6.625691	8.225988	7.903793	7.938142	7.993249	7.899861	7.492301	Ugonin E_RT5	INCHIKEY:QEGKZPOCQRZIAS-INIZCTEOSA-N	C 20H 20O 5	340.1	10.09	0
Cluster of Capsicoside C3_RT2	7.825475	7.957914	8.018414	7.948482	5.397493	7.899985	7.782864	7.798874	7.605405	7.423913	7.776087	7.898974	8.132448		7.999616	7.860151	7.997887	7.790924	8.018198	8.061944	7.847041	7.700465	7.795389	7.69408	Cluster of Capsicoside C3_RT2	HMDB:HMDB40950	C 44H 70O 17	870.5	10.16	0.75
Capsicoside C3_RT2	7.825475	7.957914	8.018414	7.948482	5.397493	7.899985	7.782864	7.798874	7.605405	7.423913	7.776087	7.898974	8.132448		7.999616	7.860151	7.997887	7.790924	8.018198	8.061944	7.847041	7.700465	7.795389	7.69408	Capsicoside C3_RT2	HMDB:HMDB40950	C 44H 70O 17	870.5	10.16	0.75
SQDG 39:11_RT2	7.825475	7.957914	8.01803	7.948482		7.899985	7.755836	7.753479	7.581412	7.423913	7.732226	7.894069	8.128698		7.999616	7.860151	7.997887	7.790924	8.01256	8.061944	7.828577	7.66562	7.777299	7.682735	SQDG 39:11_RT2	INCHIKEY:CGONYLPRHVIKTB-RJKVAWBASA-N	C 48H 70O 12S	870.5	10.01	0.76
Cluster of Collettiside I_RT8		7.016836	8.072545			7.568019	6.207924	8.77902			8.245977		6.019581			7.909965	7.819973		7.900377		6.429136		5.68743		Cluster of Collettiside I_RT8	HMDB:HMDB29310	C 33H 52O 8	576.4	12.26	0.74
Collettiside I_RT8		7.016836	8.072545			7.568019	6.207924	8.77902			8.245977		6.019581			7.909965	7.819973		7.900377		6.429136		5.68743		Collettiside I_RT8	HMDB:HMDB29310	C 33H 52O 8	576.4	12.26	0.74
DG 34:10_RT4							6.207924	6.9323					6.019581								6.429136		5.68743		DG 34:10_RT4	INCHIKEY:XJZZIYIYWMXOKO-ZSZJZCHBNA-N	C 37H 52O 5	576.4	12.46	0.2
Sakuranetin_RT6															4.61779					7.395831	6.245278		6.739202		Sakuranetin_RT6	HMDB:HMDB30090	C 16H 14O 5	286.1	13.72	0.11
(R)-Byakangelicinn 2'-(3-methylbutanoate)_RT3	8.665729	7.863173	7.840029	7.673873	8.806439	8.602262	7.232482	7.584403	5.748946	6.522178	7.416616	8.733192	7.219491	5.762825			5.879088		6.420817	6.101231	6.385013	6.963874	7.339208	7.141618	(R)-Byakangelicinn 2'-(3-methylbutanoate)_RT3	HMDB:HMDB39068	C 22H 26O 8	418.2	10.83	0
2-Acetamido-5-oxopentanoic acid_RT1	7.7241	7.706312	7.607848	7.497155	7.777034	7.417909	7.500797	7.356628	7.473038	7.770048	7.387014	7.417414	6.914213	7.225923	7.41929	7.535363	7.962214	7.854251	7.767918	7.66203	7.409826	7.639815	7.3865	7.23586	2-Acetamido-5-oxopentanoic acid_RT1	INCHIKEY:BCPSFKBPHHBDAI-LURJTMIESA-N	C 7H 11NO 4	173.1	1.14	0.04
Licoleafol_RT5	7.551051	7.552702	7.275189	7.816707	7.695273	7.465945	7.640498	7.796208	7.715427	8.224929	7.722871	7.985156	7.284361	7.687267	7.67598	7.570312	7.434592	7.217858	7.897013	7.965236	7.910299	6.93064	7.63356	7.586169	Licoleafol_RT5	INCHIKEY:CIJATEIGJFIOPE-OUOXKOSGSA-N	C 20H 20O 7	372.1	11.32	0.02
Phenylalanine_RT2	6.735363	7.093584		7.105575		5.457147			6.609117		9.256013	6.758543													Phenylalanine_RT2	INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N	C 9H 11NO 2	165.1	4.83	0.19
1-Hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	7.941274	8.013179	8.466875	8.160154	8.341694	8.155062	7.979468	7.87075	8.237506	8.114676	7.710828	8.742537	7.850986	8.114649	7.90206	8.368438	7.740182	7.891166	8.10683	8.1173	8.355027	8.451371	8.555611	8.3638	1-Hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	CASNO:106182-20-1	C 25H 49O 12P	572.3	10.73	0.41
3-hydroxy-hexadecanoic acid_RT2		7.835733	8.811494			8.066845		8.121573		8.335363		8.473145		8.229686	7.789664	7.993177	8.836963	8.393909		8.696902	8.682443			8.745684	3-hydroxy-hexadecanoic acid_RT2	INCHIKEY:CBWALJHXHCJYTE-UHFFFAOYSA-N	C 16H 32O 3	272.2	10.72	0.66
1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT6		6.140319	6.584082				7.212159	7.411889	6.902507	6.945348	6.104389	6.957278	6.588072		6.574555	6.770198	6.736048	6.821206	7.214539	7.281503	7.230928	7.272234	7.163232	7.192868	1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT6	INCHIKEY:KVRQQFBSAHPTAB-CQUMXOOTSA-N	C 11H 18O 9	294.1	12.4	0
Cluster of Orientin 7-O-caffeate	7.573493	7.61188	7.612253	7.723033	7.570317	7.368091	7.40204	6.910814	6.92004				7.775292	7.334098	7.736676	7.148694	7.628234	7.256775	7.354486	7.307165					Cluster of Orientin 7-O-caffeate	INCHIKEY:JMVHKICEUAILDQ-IXDUOJECSA-N	C 30H 26O 14	610.1	7.49	0
Orientin 7-O-caffeate	7.573493	7.584095	7.568309	7.723033	7.570317	7.368091	7.40204	6.910814	6.92004				7.334198	7.263196	7.736676	7.148694	7.478027	7.202751	7.354486	7.307165					Orientin 7-O-caffeate	INCHIKEY:JMVHKICEUAILDQ-IXDUOJECSA-N	C 30H 26O 14	610.1	7.49	0
Isorhamnetin 3-L-arabinopyranosyl-(1->6)-galactoside_RT4		6.404098	6.595572		7.320527								7.695544	7.062176	7.284234		7.439051	6.808481							Isorhamnetin 3-L-arabinopyranosyl-(1->6)-galactoside_RT4	INCHIKEY:HIRWMGZVIYIRJM-SHPHEISSSA-N	C 27H 30O 16	610.2	7.66	0.01
4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside)_RT3																	7.0942								4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside)_RT3	INCHIKEY:CWBBAVINTWEOMG-BYNUVPPLSA-N	C 31H 30O 13	610.2	7.74	0.47
Harderoporphyrin_RT4	8.3354	8.130573	8.572543	8.363516	8.278184	8.794163		6.566413	6.608388	7.133951	7.151539	7.277359	7.658169	8.133142	7.827708	8.383784	8.338663	8.604606		4.170803			6.752221	7.076372	Harderoporphyrin_RT4	HMDB:HMDB00683	C 35H 36N 4O 6	608.3	12.41	0
(+)-trans-Carveol glucoside_RT3	7.42433	7.764737	7.652956	7.221322	7.407059	7.505851	7.678049	7.79419	6.635478	7.773295	7.401961	7.220907	5.021871		7.453676	7.740321	7.512372	7.602452	7.918041	7.786446	7.703838	7.563118		5.03682	(+)-trans-Carveol glucoside_RT3	HMDB:HMDB29849	C 16H 26O 6	314.2	15.96	0.02
24-hydroxy-10Z-tetracosenoic acid_RT1		7.201077		7.234084			6.02536	6.640888						7.179285			7.442839		6.253559		6.353908		6.038891		24-hydroxy-10Z-tetracosenoic acid_RT1	INCHIKEY:VQZGIEKNJUIUHV-XQRVVYSFSA-N	C 24H 46O 3	382.3	11.09	0.95
PI(18:1(9Z)/0:0)_RT3	7.660948	7.680819		7.636366	7.933749	7.564698	8.075858		8.535854		8.015966	8.164876			7.594343	8.138831		7.406585	7.52421	7.448453		7.703264	7.81095	7.51095	PI(18:1(9Z)/0:0)_RT3	INCHIKEY:UGDOFRYHDCDVHD-UCYWEKOQSA-N	C 27H 51O 12P	598.3	10.8	0.63
Apigenin 7-allosyl-(1->2)-glucoside_RT14	7.243272	7.248641	7.453727	7.225663	7.371338	7.408623	4.796797			5.281074			7.639513	7.363279	7.439639	6.862683	7.350048	7.069546	5.95795	5.543618	5.518559	4.611327	5.216266		Apigenin 7-allosyl-(1->2)-glucoside_RT14	INCHIKEY:QMAISBPLGVOOOA-UISJJHBBSA-N	C 27H 30O 15	594.2	20.76	0
2-methyl-4-oxo-heptadecanoic acid_RT3	8.273977	8.417348	8.38755	7.513182		8.37274	8.410404	8.466788	8.550676	8.824261	8.243477	8.442926	8.121579	7.770727	8.246167	8.636182		8.667495			8.483874			8.354929	2-methyl-4-oxo-heptadecanoic acid_RT3	INCHIKEY:FYKXUGIGKHKTDH-UHFFFAOYSA-N	C 18H 34O 3	298.3	10.2	0.22
PA(18:2(9Z,12Z)/0:0)_RT1	7.51623	7.522533	7.938746	7.717984	8.160587	7.924804	8.271942	8.471902	8.485163	8.326588	7.859207	8.208266	8.256668	8.128668	8.27055	8.606794	8.193117	8.148196	8.480708	8.445457	8.583716	8.474738	8.572337	8.351621	PA(18:2(9Z,12Z)/0:0)_RT1	INCHIKEY:ZQTAMPRZFOOEEP-KKFOGOCZSA-N	C 21H 39O 7P	434.2	10.06	0
12-oxo-octadecanoic acid_RT6	8.427621	8.568131	8.698218	8.497072	8.625787	8.427202	8.709477	8.673467	8.543238		7.92869	7.954462	8.329624	8.243196				8.751101	8.825159	8.686438	8.745884	8.641798	8.653575	8.331625	12-oxo-octadecanoic acid_RT6	INCHIKEY:OFOWUDSDZLONKT-UHFFFAOYSA-N	C 18H 34O 3	298.3	11.86	0.01
Cluster of PG(18:2(9Z,12Z)/0:0)_RT2	7.687769	7.541758	7.281232	6.986248	7.038172	6.359251	6.732825	7.139402	7.372722	6.590759		7.032852	7.68819	8.025269	7.083328	7.226573	6.759434	6.017171	7.30924	6.822391	6.792476	6.719425	6.685153	6.542802	Cluster of PG(18:2(9Z,12Z)/0:0)_RT2	INCHIKEY:VEEHTGYBVMTAAF-RFFZIGDUSA-N	C 24H 45O 9P	508.3	10.8	0.04
PG(18:2(9Z,12Z)/0:0)_RT2	7.687769	7.541758	7.281232	6.986248	7.038172	6.359251	6.732825	7.139402	7.372722	6.590759		7.032852	7.68819	7.391236	7.083328	7.226573	6.759434	6.017171	7.30924	6.822391	6.792476	6.719425	6.685153	6.542802	PG(18:2(9Z,12Z)/0:0)_RT2	INCHIKEY:VEEHTGYBVMTAAF-RFFZIGDUSA-N	C 24H 45O 9P	508.3	10.8	0.06
26,26,26,27,27,27-hexafluoro-1alphaa-hydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alphaa-hydroxycholecalciferol_RT2	7.464941	7.108133	7.281232	6.734155	7.038172	6.359251	6.732825	7.139402	7.372722	6.590759		7.032852	6.96902	8.025269	7.083328	7.226573	6.038716	6.017171	6.712489	6.822391	6.792476	6.719425	6.685153	6.542802	26,26,26,27,27,27-hexafluoro-1alphaa-hydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alphaa-hydroxycholecalciferol_RT2	INCHIKEY:FBGKZXKSAGRAEZ-LIWPMISOSA-N	C 27H 38F 6O 2	508.3	10.79	0.11
26,26,26,27,27,27-hexafluoro-25-hydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-25-hydroxycholecalciferol_RT3	7.291295	7.342168		6.630056									7.596187				6.327811		7.182518						26,26,26,27,27,27-hexafluoro-25-hydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-25-hydroxycholecalciferol_RT3	INCHIKEY:UYSBDEYGNDFSLX-CSWVGKENSA-N	C 27H 38F 6O 2	508.3	10.82	0.37
PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT2														8.673545											PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT2	HMDB:HMDB08138	C 44H 80NO 8P	781.6	14.46	0.47
Diplodiatoxin_RT12		7.47553	6.771456	5.709605	6.667488		6.74555	6.990856	7.043857	6.735013	6.818226	6.788526				6.348456	6.386823	5.521518	6.977194	6.563175	6.716065	6.436589	6.450091	6.723722	Diplodiatoxin_RT12	HMDB:HMDB31471	C 18H 28O 4	308.2	15.81	0.02
1,2-eicosanediol		5.585607	5.385683		6.336013	5.522129	6.628253	6.664855	5.893004	6.450247	6.561737	6.771913	6.295703	6.499408	5.987878	5.819506	4.618361	5.721167	6.694359	6.554541	6.14553	6.771131	6.623232	6.714514	1,2-eicosanediol	INCHIKEY:KUWCMTFKTVOJID-UHFFFAOYSA-N	C 20H 42O 2	314.3	16.61	0.01
12S-HOME(9E)_RT4	9.490932	9.49145	9.353284	9.218052	9.293638	9.490622	9.442836	9.144049	9.372919	9.10738	8.473476	9.034806	8.476713	8.817053	8.811053	9.765805	9.664337	9.455622	9.427399	9.297999	9.477733	9.405719	9.303188	9.242052	12S-HOME(9E)_RT4	INCHIKEY:WBHHMMIMDMUBKC-KQPPXVQYSA-N	C 18H 34O 3	298.3	11.34	0
2-hydroxy-hexacosanoic acid_RT2							7.6032	8.559602	7.610149	7.930676	7.715178	8.148386	7.12283	6.469516	6.852147		4.862382	4.837168	8.729882	8.389967	8.405048	8.334725	8.1787	7.871983	2-hydroxy-hexacosanoic acid_RT2	INCHIKEY:IFYDZTDBJZWEPK-UHFFFAOYSA-N	C 26H 52O 3	412.4	17.3	0
5,6,2',6'-Tetrahydroxy-7,8-dimethoxyflavone_RT2	7.054978	6.939551	6.809758	7.066306	7.341314	7.222136							6.947021	6.828488	6.944969	7.115141	7.547395	7.368121							5,6,2',6'-Tetrahydroxy-7,8-dimethoxyflavone_RT2	INCHIKEY:JJBOLVRIGHFVHG-UHFFFAOYSA-N	C 17H 14O 8	346.1	8.66	0
5-(1-oxopropan-2-yl)isolongifol-5-ene_RT17	8.261393	7.993995	8.408445	6.945517	8.400496	7.249568	8.055056	8.018861	7.153916	8.127601	7.649055	7.601411	7.62708	8.237764	8.295372	7.518728	6.751139	8.085065	6.950603	6.706917	7.095191	6.536718	7.410395	7.533825	5-(1-oxopropan-2-yl)isolongifol-5-ene_RT17	INCHIKEY:UZEYTOTWRRZDNB-UAGUUWOPSA-N	C 18H 28O	260.2	15.19	0.07
Elephantorrhizol_RT3	7.833864	8.519819	8.535964	8.063064	8.482124	7.941585	7.611452	7.820683	7.67751	7.584746	7.262893	7.620227	8.473728	7.709893	8.498628	8.20208	8.176478	8.078965	8.149034	7.721223	7.214414	4.528347		6.606502	Elephantorrhizol_RT3	INCHIKEY:PONGJRZSHJPTOF-LKFCYVNXSA-N	C 15H 14O 8	322.1	7.66	0
6-C-Glucopyranosylcatechin_RT3	6.797957	6.811809	7.225026	7.341412	7.42673	6.790528	7.78973	7.772907	7.367377	7.36214	7.722248	7.04561	7.078264	5.098735	6.99698	6.467462	6.79144	7.188533	7.837111	7.845863	7.429184	6.84617	6.755147	6.826788	6-C-Glucopyranosylcatechin_RT3	INCHIKEY:PWMSPKVTJLJDDS-AQRZTOAISA-N	C 21H 24O 11	452.1	6.84	0.04
Deoxyadenosine_RT2	7.035326	7.318077	7.056455	7.10326	6.911994	6.745119	6.927787	6.617541	7.085048	6.594787	6.46287	6.574842	6.972561	7.421263	7.30949	7.926425	7.696844	7.293887	6.528245	6.065287	6.128205	6.801694	6.449529	6.065325	Deoxyadenosine_RT2	HMDB:HMDB00101	C 10H 13N 5O 3	251.1	6.43	0
1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman_RT2				5.582558			7.138442	7.531819	7.091508	7.615626	6.864689	7.291361	7.345558	6.781086	6.558155				7.907094	7.456385	7.2127	6.044123	6.520401	5.967124	1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman_RT2	HMDB:HMDB29303	C 16H 16O 5	288.1	10.53	0
26-Desglucoavenacoside A_RT1	8.551428	6.956906	7.041024	6.885791	9.200978	8.486814	8.780558	9.024292	8.529111	7.203598	7.320851	8.780433	7.119192	7.193787	8.851458	6.9889	8.713226	7.0392	8.572944	7.362615	7.175268	7.265123	7.302702	7.11462	26-Desglucoavenacoside A_RT1	HMDB:HMDB33799	C 45H 72O 18	900.5	9.56	0.48
Schleicherastatin 2_RT4							7.413442	7.567932	7.29382	7.655168	7.688404	7.799496	5.90802					5.213041	7.396238	7.368064	7.361293	7.23077	7.261587	7.489255	Schleicherastatin 2_RT4	HMDB:HMDB35803	C 30H 52O 3	460.4	16.8	0
3-Methyl-3-hydroxypentanedioate_RT1	8.432801	8.451665	8.342971	8.556201	8.610281	8.249835	9.05965	8.42039	8.735063	9.115176	8.518033	8.493122	8.356496	8.186147	8.3762	8.409729	8.510439	8.464869	8.934011	9.004026	8.53161	8.991248	8.816747	8.220773	3-Methyl-3-hydroxypentanedioate_RT1	HMDB:HMDB59737	C 6H 8O 5	160	1.25	0.2
PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT5				5.124311			6.799284	5.946848	6.881938	4.958256			7.830483	6.742648	6.314491							6.981102	7.322072	6.845216	PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT5	HMDB:HMDB08138	C 44H 80NO 8P	781.6	20.77	0
Phloretin 3',5'-Di-C-glucoside_RT2	7.803574	7.941446	7.611568	7.863434	7.652025	6.985833	7.42606		7.860389		6.298471	7.728275	7.839792	7.528014	7.620147	7.077338	7.583272	7.807137					5.943223	6.146344	Phloretin 3',5'-Di-C-glucoside_RT2	INCHIKEY:WAWHTTXPRUWFCZ-WKKNATGFSA-N	C 27H 34O 15	598.2	6.71	0
8R-HpODE_RT17			8.445673	7.995282	8.464736	7.707623	8.217874	8.39422	8.486146	8.161175	8.218265	8.503643			7.759777	8.585436	7.599846	8.007487	8.601003	7.952657	8.641024		8.577703	8.09447	8R-HpODE_RT17	INCHIKEY:RGJSGXNKRWWCOQ-QMEIEYGNSA-N	C 18H 32O 4	312.2	15.57	0.17
Cluster of Hovenidulcioside B2_RT4							7.568155	8.183738	6.956674	7.96876	7.587982	7.287816	7.354838	5.487026	7.276938				6.899203	8.59126	8.256701	6.465296	7.273365	7.670281	Cluster of Hovenidulcioside B2_RT4	HMDB:HMDB41549	C 38H 60O 12	708.4	13.42	0
Hovenidulcioside B2_RT4							7.568155	8.183738	6.956674	7.96876	7.587982	7.287816	7.354838	5.487026	7.276938				6.899203	8.59126	8.256701	6.465296	7.273365	7.670281	Hovenidulcioside B2_RT4	HMDB:HMDB41549	C 38H 60O 12	708.4	13.42	0
PG 32:7_RT2							5.450256	7.035079		6.660274									4.574542	7.237686	6.916893		5.11916		PG 32:7_RT2	INCHIKEY:QXSKCUXGUICCIO-AAPUBZDESA-N	C 38H 61O 10P	708.4	13.43	0.09
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose_RT1		8.225604	7.694438	8.191907	7.071661	6.111308	5.808847	5.467649	7.510561	4.493341	6.127227	6.307032	5.689097		6.4347	7.437051	7.198859	7.106491		6.541734	5.558245	4.523333	6.571136	7.026857	1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose_RT1	HMDB:HMDB40866	C 16H 20O 9	356.1	7.32	0.46
Leonuriside A	6.80029	6.72283	7.838973	6.89222	7.325239	6.898912	7.350282	7.250658	7.332359	7.296113	7.461765	7.545412	7.557876	7.161481	7.120119	6.644614	6.770463	7.232925	7.234767	7.293815	7.185992	6.625422	6.47172	6.72282	Leonuriside A	HMDB:HMDB31721	C 14H 20O 9	332.1	6.3	0.05
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside_RT4	7.288575	7.204002	7.064608	6.950358	7.413181	6.530143	6.128921			4.917285			6.911912	6.708288	7.209307	7.34278	7.131314	6.821133	4.593317	5.73639	4.663942				5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside_RT4	INCHIKEY:YIVXUBJSZSRYMU-KAGWZWMSSA-N	C 27H 32O 16	612.2	5.5	0
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid_RT6		5.565968	7.165837		5.539676		7.401017	7.750383	7.073565	7.308742	7.905264	7.724772	6.607545	6.147705	7.262568				7.363956	7.341668	7.194495	7.557421	6.962556	7.138765	3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid_RT6	HMDB:HMDB60737	C 11H 14O 4	210.1	10.19	0
3R,4S-epoxy-6Z,9Z-heptadecadiene_RT2	6.862503	6.940644	6.774459	7.05722	6.630475	6.602435	6.592577	5.994377	6.478771	6.142628	5.803885	6.010614	6.453215	7.200503	7.140042	7.036639	7.171296	6.41308	6.212233	6.312101	6.581301	6.232783	6.658907	6.177082	3R,4S-epoxy-6Z,9Z-heptadecadiene_RT2	INCHIKEY:VDCIZKQRWVMECW-DDHUGVIXSA-N	C 17H 30O	250.2	10.88	0.01
D-Leucine_RT1	8.697901	8.726415	8.947739		8.909148	8.695869	8.617917	8.810148	8.623421	8.889286	8.853293	8.472185		8.192865	8.128794	9.013093	9.195151	9.038226	9.289835	8.978391	8.828362	9.168838	9.037763	8.76408	D-Leucine_RT1	HMDB:HMDB13773	C 6H 13NO 2	131.1	1.29	0
Brefeldin A_RT1	9.101418	7.953636	7.954009	7.558595	7.745846	8.008727	7.362697	7.618436	6.968343	7.780273	7.282247	7.572403	7.493878	7.597832	7.462281	7.653625	7.487529	7.845727	7.394218	7.959566	7.959798	7.181552	7.589012	7.212406	Brefeldin A_RT1	CASNO:20350-15-6	C 16H 24O 4	280.2	10.75	0.03
(R)-Heraclenol_RT4	7.264066	7.246013	7.730877	7.608549	7.137747	7.711264	7.848039	7.846053	7.393017	7.245337	7.320016	6.884167	6.769881	7.401526	7.263844	7.427648	7.957272	7.878826	7.613146	7.792378	7.564792	7.085261	6.659336	6.917219	(R)-Heraclenol_RT4	HMDB:HMDB30745	C 16H 16O 6	304.1	8.53	0.01
Pantoyllactone glucoside_RT2	8.236591	8.279502	8.318958	8.090121	8.095507	8.025366	8.292413	8.194141	8.232649	7.99483	8.184675	8.260399	8.281263	8.293484	8.126255	8.241635	8.252673	8.27356	8.249652	8.396791	8.202155	8.231282	8.175711	8.175278	Pantoyllactone glucoside_RT2	HMDB:HMDB41269	C 12H 20O 8	292.1	9.33	0.04
15-OxoEDE_RT6								7.871959						6.736656	6.940639	6.351896				6.248791		6.635246			15-OxoEDE_RT6	CASNO:105835-44-7	C 20H 34O 3	322.3	15.47	0.5
5,7,2'-Trihydroxy-8,6'-dimethoxyflavone_RT2	8.440712	7.762244	7.958919	8.45048	6.886671	6.902299		7.34204		7.492248	6.826595	7.391381	7.413566	6.660759	6.690858	7.644199	6.509614	8.018409			7.635612	7.080236	7.315893	7.539162	5,7,2'-Trihydroxy-8,6'-dimethoxyflavone_RT2	INCHIKEY:OBPTWCJIAIXDRP-UHFFFAOYSA-N	C 17H 14O 7	330.1	6.94	0.17
PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT3			7.847174	8.121808	7.69636	7.814272									8.752569	7.751999									PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT3	HMDB:HMDB08138	C 44H 80NO 8P	781.6	15.85	0.31
NCGC00381248-01!4-oxododecanedioic acid_RT8			8.644031		6.663929		7.372231					7.565221				8.455341			7.403133		6.782989				NCGC00381248-01!4-oxododecanedioic acid_RT8	INCHIKEY:HHXMOTDTSDYYEI-UHFFFAOYSA-N	C 12H 20O 5	244.1	16.03	0.83
LysoPC(18:1(9Z))_RT2																	8.351333		8.626319				8.697157		LysoPC(18:1(9Z))_RT2	HMDB:HMDB02815	C 26H 52NO 7P	521.3	13.04	0.64
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside_RT3								7.337287		6.740461					6.792557							6.783892	7.115875		(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside_RT3	HMDB:HMDB39894	C 16H 30O 8	350.2	6.58	0.45
MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT12	8.632754	5.819016	7.132829	7.263455		7.208262	8.557607	6.856454	9.085524	6.534027	7.978727	8.201664	7.545844	7.787689	7.422342	9.61211	8.997375	5.617362	8.85411	8.599845	8.679344	6.02133	8.145042	8.141512	MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT12	HMDB:HMDB11540	C 21H 36O 4	352.3	15.11	0.55
Seselin_RT3				6.763933			5.970805	7.094228		6.654266		5.116499	7.067955	6.503912	7.20067		5.659328		6.412155	7.611201	6.472456	5.805647	6.547211	5.934566	Seselin_RT3	HMDB:HMDB34257	C 14H 12O 3	228.1	10.56	0.03
9Z-Heptadecenal_RT3	7.266044	7.208251	7.149642	6.870647	6.984428	6.999983	7.638011	7.595593	7.476444	6.372886	7.114916	6.299835	6.899251	7.474933	7.287429	7.494032	7.428473	7.815977	7.731935	7.532082	7.530193	7.288419	7.183492	6.990901	9Z-Heptadecenal_RT3	INCHIKEY:HJEWKIMQTQIIIN-HJWRWDBZSA-N	C 17H 32O	252.2	11.32	0
Crosatoside B	6.667221	6.22489	7.605801	6.291234	6.639299	6.29114	6.812127	7.449801	6.383554	7.034695	7.090315	7.061044	6.799923	7.358376	7.66391	6.18695	6.17809	6.225858	7.079076	7.525192	7.54033	6.504167	6.942552	6.808888	Crosatoside B	HMDB:HMDB39253	C 20H 30O 11	446.2	7.54	0.02
3,2',4'-Trihydroxy-4-methoxychalcone_RT3								5.229606		4.691716			5.93174	5.07627	6.47673					7.286113	4.793932		5.231218		3,2',4'-Trihydroxy-4-methoxychalcone_RT3	INCHIKEY:WGVFVBIJKULVHA-QHHAFSJGSA-N	C 16H 14O 5	286.1	9.85	0.1
16-hydroxy-5-hexadecenoic acid_RT2	7.778825	7.946585	7.744953	7.707003	7.772171	7.669311	7.972193	7.735296	7.63356	7.93503	7.742256	7.841482	7.643751	7.702753	7.800341	7.842126	8.076991	7.976223	8.047823	7.991944	7.895521	7.896481	7.712049		16-hydroxy-5-hexadecenoic acid_RT2	INCHIKEY:PRAQPIJZMJJKAO-SOFGYWHQSA-N	C 16H 30O 3	270.2	9.29	0.11
3-beta-Cellobiosylglucose_RT1	9.870271	9.982889	9.255535	7.481629	10.121	7.14925	9.965704	7.55938	9.967914	10.13505	9.414403	9.68088	6.772202	6.768668	9.499094	9.394628	7.013394	6.885321	7.564895	7.103013	7.272014	9.563226	6.91557	7.148613	3-beta-Cellobiosylglucose_RT1	HMDB:HMDB39708	C 18H 32O 16	504.2	1.21	0.13
Cluster of Trillin_RT9							7.767855	8.650306	7.359694	7.1109	6.884689	7.336742	7.634705	7.578477	7.870626				7.318551	8.183453	8.312674	6.582706	7.221208	6.890604	Cluster of Trillin_RT9	INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N	C 33H 52O 8	576.4	14.01	0
Trillin_RT9							7.767855	8.650306	7.359694	7.1109	6.884689	7.336742	7.634705	7.578477	7.870626				7.318551	8.183453	8.312674	6.582706	7.221208	6.890604	Trillin_RT9	INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N	C 33H 52O 8	576.4	14.01	0
DG 34:10_RT5							7.462466	8.333423	6.853123	7.1109	6.884689	6.967846	7.505882	7.35051	7.687128				6.915646	7.937236	7.992568	6.582706	6.647654	6.890604	DG 34:10_RT5	INCHIKEY:XJZZIYIYWMXOKO-ZSZJZCHBNA-N	C 37H 52O 5	576.4	14	0
Luteolin 7-(6''-malonylneohesperidoside)_RT8	6.467261	6.694666	7.523483	7.008997	7.508349	7.356691							7.45106	6.862422	7.453289	6.618342	7.338777	6.83114							Luteolin 7-(6''-malonylneohesperidoside)_RT8	INCHIKEY:UUKXVBWTTCUSCK-AGINHGFHSA-N	C 30H 32O 18	680.2	7.16	0
Cluster of (1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside_RT1		7.078977	7.219632		7.484419		6.787215	7.873376	7.445215	7.920252	6.784913	7.446179					6.347397		7.567208	7.391622	7.540806	7.879914	7.780007	7.116094	Cluster of (1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside_RT1	HMDB:HMDB39975	C 16H 30O 9	366.2	6.59	0
(1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside_RT1		7.078977	7.219632		7.484419		6.787215	7.873376	7.445215	7.920252	6.784913	7.446179							7.567208	7.391622	7.540806	7.879914	7.780007	7.116094	(1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside_RT1	HMDB:HMDB39975	C 16H 30O 9	366.2	6.59	0.01
20-carboxy-LTB4_RT1																	6.347397								20-carboxy-LTB4_RT1	INCHIKEY:SXWGPVJGNOLNHT-VFLUTPEKSA-N	C 20H 30O 6	366.2	6.46	0.47
2,6-Di-tert-butyl-1,4-benzenediol_RT9		5.216384	4.887849		6.38457		6.599316	7.187387	6.585005	7.116949	7.467916	7.398756	6.209889				5.69394	6.486585	7.996001	7.014586	7.004464	7.060214	7.934487	7.187116	2,6-Di-tert-butyl-1,4-benzenediol_RT9	HMDB:HMDB40178	C 14H 22O 2	222.2	15.06	0
Patulin_RT7	8.052916	7.921506	7.911468	8.530791	8.227897	7.68664	8.453715	8.173378	8.124825	8.58619	7.908155	8.427519	7.64009	7.948201	7.939121	8.113428	8.270989	7.358881	8.528988	7.709718	8.024012	8.086293	6.793057	7.374125	Patulin_RT7	HMDB:HMDB34299	C 7H 6O 4	154	7.45	0.21
2,5-Furandicarboxylic acid_RT1	7.57614	7.293036	7.769813	7.647771	7.777775	7.303474	6.573061	6.212122	6.489094	6.440372		5.441515	7.257432	7.597008	7.626116	7.383347	7.504205	7.378561	6.750647	6.798908	6.380311	6.017554	5.787739	5.862848	2,5-Furandicarboxylic acid_RT1	HMDB:HMDB04812	C 6H 4O 5	156	1.02	0
Cluster of PG(18:0/0:0)	6.979387	7.123975	7.247925	7.17061	7.238471	7.668577	6.494103	6.123234	7.328036	7.371107		5.623973	7.272667	7.269794	7.278813	6.999133	7.066274	7.577816	6.590914	6.964153	6.32131	6.269201	6.645819	6.030361	Cluster of PG(18:0/0:0)	INCHIKEY:HFJVKBVEKQHVTO-XZOQPEGZSA-N	C 24H 49O 9P	512.3	11.6	0.05
PG(18:0/0:0)	6.979387	7.123975	7.247925	7.17061	7.238471	7.668577	6.494103	6.123234	7.328036	7.371107		5.623973	7.272667	7.269794	7.278813	6.999133	7.066274	7.577816	6.590914	6.964153	6.32131	6.269201	6.645819	6.030361	PG(18:0/0:0)	INCHIKEY:HFJVKBVEKQHVTO-XZOQPEGZSA-N	C 24H 49O 9P	512.3	11.6	0.05
(25S)-11alpha,20,26-trihydroxyecdysone_RT1				6.617559	6.316275	5.978862	6.311763			5.942818			7.026503	7.064829								5.97934		6.030361	(25S)-11alpha,20,26-trihydroxyecdysone_RT1	INCHIKEY:KLDBEDBIBHZKCM-RPVATTIGSA-N	C 27H 44O 9	512.3	11.61	0.03
Pantoyllactone glucoside_RT3	8.66217	8.614159	8.53919	8.489879	8.405422	8.524116	8.42797	8.428609	8.39342	8.166521	8.312937	8.329781	8.515568	8.570776	8.560809	8.548695	8.52165	8.527246	8.522131	8.591065	8.398065	8.554287	8.444005	8.353592	Pantoyllactone glucoside_RT3	HMDB:HMDB41269	C 12H 20O 8	292.1	9.83	0
Yucalexin B7_RT1	6.586973	5.231722	6.008996	6.46469	6.072282		6.595011	6.66223	6.616448	6.50731	6.86802	6.312544	7.082113	7.267593	7.126346	6.22815	6.77866	6.703909	6.506424	6.626608	6.802472	6.821781	7.369236	7.173723	Yucalexin B7_RT1	HMDB:HMDB36711	C 20H 28O 2	300.2	9.63	0.01
Kaempferol 3-(6G-malonylneohesperidoside)_RT2		6.961799	8.415018	7.63999	8.041883	8.022149	4.788526				5.430862		7.812271	7.196907	7.11351	7.567445		7.612598					4.589596		Kaempferol 3-(6G-malonylneohesperidoside)_RT2	INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N	C 30H 32O 18	680.2	2.78	0
(+)-Galeon_RT2		5.980218	5.563398					7.97848					7.619675			6.283469	8.062308			8.657946		8.373409	8.395252	4.867577	(+)-Galeon_RT2	HMDB:HMDB31534	C 20H 22O 4	326.2	15.72	0.52
Isoquercitin_RT4	7.774029	7.755943		8.153786	8.040783	7.80482	7.34199	7.516558	7.503675	7.714925	6.676676	7.354557				7.543503			7.615551	7.219404	6.785795				Isoquercitin_RT4	CASNO:21637-25-2	C 21H 20O 12	464.1	6.58	0.01
Cluster of Hovenidulcioside B1_RT3		7.499065	7.023539	7.284597	7.343178	6.007474	8.418859	8.388466	7.727175	7.840847	7.946232	7.710781	8.33278	7.938607	7.182574	6.603037	7.523562	7.173971	8.456346	8.510498	8.252687	8.276778	8.537681	7.9657	Cluster of Hovenidulcioside B1_RT3	HMDB:HMDB41548	C 44H 70O 16	854.5	12.66	0.01
Hovenidulcioside B1_RT3			7.023539				7.959947	7.937786	7.727175	7.840847	7.620293	7.710781			7.182574	6.603037	6.362098	7.173971	8.041836	8.510498	7.878368	7.882494	8.209383	7.777165	Hovenidulcioside B1_RT3	HMDB:HMDB41548	C 44H 70O 16	854.5	12.66	0
PI(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))_RT3		7.499065		7.284597	7.343178	6.007474	8.233368	8.198524			7.66876		8.33278	7.938607		6.603037	7.492535	6.992278	8.245202	8.426397	8.014345	8.052475	8.262307	7.512444	PI(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))_RT3	INCHIKEY:JZZCDELPKAXQMT-WIJLKLILSA-N	C 45H 75O 13P	854.5	12.83	0.23
lysoPC 14:0_RT3							6.793138	7.140869	6.998888	6.637217	5.599265	7.025049	5.548469						5.28236	7.043583	6.745971	7.063763	7.363863	7.159266	lysoPC 14:0_RT3	INCHIKEY:VXUOFDJKYGDUJI-RNZRUAGMNA-N	C 22H 46NO 7P	467.3	13.14	0
Phlorisobutyrophenone 2-glucoside_RT2	7.389458	7.338432	7.678349	6.822257	7.586611	6.391935							7.456897	6.707513	7.583085	7.149245	4.831786			4.284336					Phlorisobutyrophenone 2-glucoside_RT2	HMDB:HMDB29651	C 16H 22O 9	358.1	6.66	0
24-hydroxy-10Z-tetracosenoic acid_RT2	7.306015	5.944543	7.300684	5.832409	7.229429	7.048774	7.681098	7.903084	7.842134	7.621994	7.11468	7.641638	7.214195		7.210338	7.2472	4.772083	7.505455	7.804487	7.878846	7.670081	7.858396	7.915769	8.021948	24-hydroxy-10Z-tetracosenoic acid_RT2	INCHIKEY:VQZGIEKNJUIUHV-XQRVVYSFSA-N	C 24H 46O 3	382.3	12.46	0.19
Tetradecanoylcarnitine_RT2	9.188745	9.162264					5.995365	5.22193	9.718189				9.406691	9.389888	5.22651	6.178115	5.737301	5.631989	9.868829	4.569827	4.952127	5.821798		5.268677	Tetradecanoylcarnitine_RT2	HMDB:HMDB05066	C 21H 41NO 4	371.3	15.61	0.18
Vanillic acid-4-O-glucuronide_RT1	6.523101	7.436882	7.117805	7.211999	7.034944	6.692162	6.159887	6.466985	6.638959	6.86056	5.990179	5.762587	6.904814	6.562107	6.739734	6.865872	7.396401	6.959559	6.677957	6.698475	6.675062	5.135949	5.333919		Vanillic acid-4-O-glucuronide_RT1	HMDB:HMDB60024	C 15H 18O 9	342.1	6.36	0
2,4,6-Trimethoxyphenyl acetate_RT4	5.903818	6.425796	6.350492	6.581931	6.215722	5.813134	6.351909	7.908295	7.607267	6.21715	5.649745	7.825275	6.404767	5.466043	5.897167	5.637222	8.296622	8.374585	8.328279	7.756659	5.530573	8.001857	7.954161	5.959636	2,4,6-Trimethoxyphenyl acetate_RT4	HMDB:HMDB41560	C 11H 14O 5	226.1	6.43	0.44
9-oxo-2Z-decenoic acid_RT1	8.282961			8.202569	8.205351								7.985938	8.101706	8.206748		6.961179	7.701641			6.795258				9-oxo-2Z-decenoic acid_RT1	INCHIKEY:INJRDZMWIAYEMM-VURMDHGXSA-N	C 10H 16O 3	184.1	10.63	0.02
Vitexin 6''-O-malonyl 2''-O-xyloside	7.028378	7.251866	7.588244	7.464679	7.546877	7.359041				4.976799			6.994051	7.194541	7.57274	6.651221	6.908933	6.955569		4.518126					Vitexin 6''-O-malonyl 2''-O-xyloside	INCHIKEY:QCKLWMZDBAKXMG-GVXLPPOCSA-N	C 29H 30O 17	650.1	5.43	0
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT6															8.267105					9.06957					1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT6	CASNO:130614-06-1	C 42H 80NO 8P	757.6	17.78	0.51
Glucopyranosylmoranoline_RT1	8.773591	8.839476	8.739184	9.079049	9.117317	8.731353	8.178995	7.998178	8.29762	8.0329	7.554252	7.658478	7.930378	8.307487	8.398	8.896005	8.851725	8.692936	8.56048	8.231268	8.220701	8.078832	7.970835	7.384825	Glucopyranosylmoranoline_RT1	HMDB:HMDB59718	C 12H 23NO 9	325.1	1.2	0
PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT4	7.581419	7.384613		8.03078			8.995759	8.720692	8.738731	8.179219		7.417883					7.904079	7.776639	8.15983	9.876054	9.555984	9.370135	9.399403	8.801294	PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT4	HMDB:HMDB08138	C 44H 80NO 8P	781.6	16.63	0
MG(0:0/18:1(9Z)/0:0)_RT5	8.289128	9.17402	9.272511	8.248323	8.751695	8.797299	9.444825	9.438227	9.692798	9.005333	8.624429	8.825457	9.008644	8.674266		9.005665	9.205466	9.100371	7.780697	8.99395	9.108926	7.876834	9.169452	7.327528	MG(0:0/18:1(9Z)/0:0)_RT5	HMDB:HMDB11537	C 21H 40O 4	356.3	16.31	0.19
Elephantorrhizol_RT2	7.622564	6.942929	7.866698	7.687902	7.900239		8.117817		7.350651	7.148582	6.859537			8.090917	7.464591				7.464827		7.095204				Elephantorrhizol_RT2	INCHIKEY:PONGJRZSHJPTOF-LKFCYVNXSA-N	C 15H 14O 8	322.1	7.67	0.23
Lupeol acetate_RT5	6.697608	7.995043	6.907018	8.292483	8.554773	8.236728	9.204658	8.243457	8.429796	7.811989			9.297365	9.130941	9.056585	8.971486	8.668965		8.654387	9.013817	9.627954		8.162697		Lupeol acetate_RT5	INCHIKEY:ODSSDTBFHAYYMD-YOJQYFTNSA-N	C 32H 52O 2	468.4	15.13	0.01
Tamaridone_RT4	7.510812	7.825673	7.757148		8.11265		6.869791	6.809948	6.757841				7.758919	8.297935	8.338336	8.010555	8.35627	8.852169	7.509377	7.157982	6.944562	6.558615	7.011432		Tamaridone_RT4	INCHIKEY:UHYVAPYNGGLLQO-UHFFFAOYSA-N	C 17H 14O 7	330.1	8.67	0
2,3-dinor-PGE1_RT5		7.515302	7.79229		7.406849					7.423882	7.044604	8.083848	7.562595			7.62361	7.473099		7.508913		7.511603	7.614639	8.122355	7.532581	2,3-dinor-PGE1_RT5	INCHIKEY:GTUGBRJEKVKOKQ-LRSAKWJDSA-N	C 18H 30O 5	326.2	8.93	0.18
(9Z,12Z,14E)-16-Hydroxy-9,12,14-octadecatrienoic acid_RT7	9.525434	8.799557	9.485457	9.604205		9.524121		7.866039		8.802319			7.999714	8.750303	8.296373	9.214369	8.700968	9.000985		8.372825	8.301504			7.90066	(9Z,12Z,14E)-16-Hydroxy-9,12,14-octadecatrienoic acid_RT7	HMDB:HMDB34586	C 18H 30O 3	294.2	10.58	0.01
Rubrofusarin 6-gentiobioside	7.231649	6.993328		6.595528		6.520632	6.868305	5.953333	6.770861	6.597332	6.389911			7.038876	6.815999		6.850969	6.120214	6.790236	5.560097	6.502357		5.729243		Rubrofusarin 6-gentiobioside	HMDB:HMDB38478	C 27H 32O 15	596.2	8.32	0.7
Cluster of Distichonic acid A_RT1	7.595857	7.925982	7.802531	8.003624	8.370536	8.023671	8.252978	7.70423	7.995043	7.898659	7.624881	7.186192	7.677174	7.761854	8.427816	9.199112	8.428358	8.387779	9.271394	8.353385	8.340563	8.336673	7.75808	7.078032	Cluster of Distichonic acid A_RT1	HMDB:HMDB38752	C 10H 18N 2O 8	294.1	1.06	0.03
Distichonic acid A_RT1	7.573675	7.914606	7.786682	7.990675	8.361212	7.999347	8.252124	7.70423	7.994749	7.898016	7.624881	7.186192	7.677174	7.761854	8.427816	9.192856	8.425432	8.380979	9.259918	8.353385	8.303566	8.193154	7.75808	7.078032	Distichonic acid A_RT1	HMDB:HMDB38752	C 10H 18N 2O 8	294.1	1.06	0.02
Cyclopenine_RT2		6.338546	6.371532	6.447721	7.143764	6.759817	7.070873	6.236044	6.401261	6.698745		4.570071	6.396632	5.111514	7.027117	7.761337	7.192914	7.148704	7.963661	7.033571	7.394692	7.844395	6.560163	5.740975	Cyclopenine_RT2	CASNO:20007-87-8	C 17H 14N 2O 3	294.1	1.16	0.06
3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate_RT8					7.801175		7.060402	6.740279		7.556393			7.867628	7.599544				8.036539	6.994486	8.010585	7.154696			6.645965	3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate_RT8	HMDB:HMDB41572	C 12H 20O 3	212.1	10.74	0.49
Cluster of PG(16:0/18:2(9Z,12Z))	7.504756	7.878493	8.089185	7.884727	7.842871	8.133753	7.500224	7.74998	6.784248	6.447665		6.103956	8.716969	8.475768	8.602995	7.917867	7.176922	7.526521	8.155596	8.003066	8.104356	7.816592	7.793444	7.783995	Cluster of PG(16:0/18:2(9Z,12Z))	HMDB:HMDB10575	C 40H 75O 10P	746.5	14.8	0
PG(16:0/18:2(9Z,12Z))	7.504756	7.878493	8.089185	7.884727	7.842871	8.133753	7.500224	7.74998	6.784248	6.447665		6.103956	8.716969	8.475768	8.602995	7.917867	7.176922	7.526521	8.155596	8.003066	8.104356	7.816592	7.793444	7.783995	PG(16:0/18:2(9Z,12Z))	HMDB:HMDB10575	C 40H 75O 10P	746.5	14.8	0
PG 34:2	7.482001	7.862581	8.089185	7.883966	7.834826	8.129662	7.499395	7.743552	6.784248	6.447665		6.103956	8.712805	8.475768	8.602995	7.910739	7.171184	7.521842	8.155596	7.988601	8.104356	7.80323	7.792028	7.783995	PG 34:2	INCHIKEY:DBKOJSHSQJWURS-DAOWZEHYNA-N	C 40H 75O 10P	746.5	14.87	0
MGDG(18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z))	6.212715	6.434499	6.564248	5.128064	6.106565	6.105769	4.780291	5.917098					6.696617	6.79514	6.920704	6.129447	5.295064	5.556521		6.518394		6.298008	5.306071		MGDG(18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z))	INCHIKEY:ZRLAOEYZSKXGSL-MGSWRYQESA-N	C 43H 70O 10	746.5	14.8	0.01
dehydro-D-arabinono-1,4-lactone_RT1	8.613017	7.443586	7.35017	7.359788	7.644135	6.833972	7.577572	7.181831	7.049416	7.556798	6.856691	7.396002	7.385685	7.031271	8.111057	7.009702	7.292943	7.188269	7.15767	7.998479	6.875671	7.469652	7.140625	7.089555	dehydro-D-arabinono-1,4-lactone_RT1	INCHIKEY:ZZZCUOFIHGPKAK-UWTATZPHSA-N	C 5H 6O 5	146	1.02	0.72
3,15-dimethyl-docosanoic acid_RT2	6.379514	7.657782				6.970793	7.750625	7.217308	8.282674	7.23807	7.373544	4.549305	8.145124	8.099523			7.645348			8.335471	7.650876	7.901433	8.185392	8.023235	3,15-dimethyl-docosanoic acid_RT2	INCHIKEY:OIQLVWBPMHLONE-UHFFFAOYSA-N	C 24H 48O 2	368.4	15.81	0.39
Dibutyl phthalate_RT12	9.401202																								Dibutyl phthalate_RT12	CASNO:84-74-2	C 16H 22O 4	278.2	29.05	0.47
Dibutyl phthalate_RT4	9.651549	9.807504	9.914204			9.629051		10.04439	9.744964		9.628113	9.819407	9.687447	9.605517	9.772663	9.775507	9.910925	9.793913	10.14356	10.14006	10.06319		9.967437		Dibutyl phthalate_RT4	CASNO:84-74-2	C 16H 22O 4	278.2	15.86	0.05
5,7,3'-Trihydroxyisoflavone_RT1	7.433608	7.638081	7.578618	7.939334	7.766991	7.848498	7.662027	6.217535	6.646324	5.316678	6.19993	4.985023	7.731151	6.783067	7.778412	8.35675	7.866217	7.847086	5.523831	7.120476	4.973465	5.669133	5.715668	6.402923	5,7,3'-Trihydroxyisoflavone_RT1	INCHIKEY:QZKOCYLFGKLBDU-UHFFFAOYSA-N	C 15H 10O 5	270.1	6.76	0
Dibutyl phthalate_RT9				9.504013			9.638738									9.50408		9.581076	9.784422	9.81612		9.758697	9.651501	9.604234	Dibutyl phthalate_RT9	CASNO:84-74-2	C 16H 22O 4	278.2	23.74	0.03
6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2	6.730762	6.274472	6.383494	6.375041	6.37683	5.488588	7.75714	7.569765		7.509696	6.857044			6.197104	6.504058	6.12042	6.594841	6.498116	7.292552	7.581794	7.594992	7.577578	6.984078	7.12251	6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2	INCHIKEY:FMHJNIRDGYFPEC-WYFQEVEQSA-N	C 11H 18O 9	294.1	7.78	0.23
6-deoxyerythronolide B_RT4			6.589561		6.338534		7.283023	7.039499	7.319839	7.379286	6.933885	7.547574	6.898374	6.795997	7.117074	6.804583	4.769569		7.660784	6.825271	7.620429	7.782611	7.806089	8.209519	6-deoxyerythronolide B_RT4	INCHIKEY:HQZOLNNEQAKEHT-IBBGRPSASA-N	C 21H 38O 6	386.3	12.15	0
Orobol 7-O-(6''-malonylglucoside)_RT4	6.786621	7.374448	8.087239	7.616333	8.022128	7.833975	6.978628	6.940435	6.390266			4.593039	7.60856	6.951346	7.844339	7.351624	7.492054	7.506561	4.827298	4.843593	4.847892	4.712707	6.212119		Orobol 7-O-(6''-malonylglucoside)_RT4	INCHIKEY:YMKBDPAXCTWFFC-KCOYORQASA-N	C 24H 22O 14	534.1	7.14	0
8-HpOME(6E)_RT7		8.606582	8.328511	8.453164	8.5831	8.815072	8.313979	8.837163	8.617114	7.921603	7.738225	7.912776	7.802502	8.764297		8.866551	8.565165	9.186129	8.28866	8.145117	8.432863	8.361085	8.34154	8.123495	8-HpOME(6E)_RT7	INCHIKEY:UAXVXLDKRQZQES-NTCAYCPXSA-N	C 18H 34O 4	314.2	11.32	0.05
9Z,12Z,15Z-Octadecatrienyl acetate_RT3	8.13442	7.957125	8.301236	8.020912	8.14116	8.13648	7.032721	6.987889	7.135487	6.990623	6.614933	7.152461	7.024183	7.63221	7.65905	7.771032	7.800828	7.671531	7.296955	7.150296	7.142816	6.817609	7.201686	7.009638	9Z,12Z,15Z-Octadecatrienyl acetate_RT3	INCHIKEY:TVTWTKPHQHZEGD-YSTUJMKBSA-N	C 20H 34O 2	306.3	11.52	0
6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT5			6.931783		7.296311	6.911012	7.121568	6.86203	7.436948	7.388281	7.208879	7.074317	7.57697		7.329774		7.237074	6.870372	7.315053	7.153563	7.204847	7.414222	7.226247	7.316093	6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT5	INCHIKEY:FMHJNIRDGYFPEC-WYFQEVEQSA-N	C 11H 18O 9	294.1	9.93	0.21
10-hydroxy-11-dodecenoic acid_RT4	9.401724	9.472061		9.447258	9.544712	9.304554	7.730817	7.684643		7.151182	7.795756	7.521999	9.378543	7.72214	7.795576	8.436723	9.600298	8.316807	9.749904	8.602331		7.966181	7.392906	8.116028	10-hydroxy-11-dodecenoic acid_RT4	INCHIKEY:MEUHQOZYCJHRAS-UHFFFAOYSA-N	C 12H 22O 3	214.2	9.46	0.16
(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid_RT1	8.114779	8.119859	8.291758	7.08251	8.433792	8.065009	7.81302	7.414345	8.705855	8.071906	7.27519	7.770044	8.487792	8.646987	8.319238	8.518422	8.900171	8.729565	8.243711	8.188979	8.214534	8.323366	8.14396	7.536044	(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid_RT1	HMDB:HMDB38555	C 18H 34O 5	330.2	7.42	0.12
Tyrosine_RT2	5.12431	6.265487	8.001114	6.770334	7.084281			8.097848	8.225667	7.650562	8.484937	7.979237	7.135963	7.485263	8.152852	7.316783			8.546512	8.033927	8.281497	8.470398	8.287271	8.209233	Tyrosine_RT2	INCHIKEY:OUYCCCASQSFEME-QMMMGPOBSA-N	C 9H 11NO 3	181.1	2.33	0.06
Dideoxymycobactin_RT2	7.909489	8.154716	8.354387	8.195315		8.304698	7.284714	6.978357	6.843485	6.448575		4.945355	7.752198	7.92329	7.931134	8.25109	8.032992	8.277541			7.964979				Dideoxymycobactin_RT2	INCHIKEY:JLBSVDZUWJLOCF-ZLKQSCCRSA-N	C 47H 75N 5O 8	837.6	14.6	0
CocamidoprpylBetaine		7.655858	8.044702	7.728821	7.919837	7.496933	7.998531	8.361782	7.937222	8.468987	7.899643	8.29381		7.699513	7.475293	7.75097			8.15297	7.733427		7.527866	7.638269	7.344744	CocamidoprpylBetaine	INCHIKEY:MRUAUOIMASANKQ-UHFFFAOYSA-N	C 19H 38N 2O 3	342.3	10.82	0.07
Secologanin_RT1	8.208071	6.89122	8.659165	8.153027	8.643009	8.022264	7.263759	7.415078	7.301661	7.296943	8.590669	7.174656	8.323246	8.088533	8.522079	7.254866	7.879444	6.980707	6.697324	7.811016	6.67335	6.861724	7.19686	7.183414	Secologanin_RT1	INCHIKEY:CSKKDSFETGLMSB-NRZPKYKESA-N	C 17H 24O 10	388.1	6.06	0.05
Marmesin rhamnoside_RT2	6.609731	6.595622	6.372007	6.460147	6.717525	6.547476	7.326454	7.529297	7.312238	7.404607	7.0587	7.337251	6.480718	6.234597	6.432586	6.613297	6.586415	6.761257	7.416499	6.320475	7.301494	6.899241	7.02305	6.907578	Marmesin rhamnoside_RT2	HMDB:HMDB39564	C 20H 24O 8	392.1	8.21	0
Linderic acid_RT5	5.178186	9.3075	7.726486	9.262026	7.315065	5.964423	8.056489	7.651201	7.483896	6.886207	7.80955	6.783694	9.251998	7.579237	7.95284	6.363358	7.801379	8.508358		8.656742	7.797639	8.570406	7.814915	7.70076	Linderic acid_RT5	INCHIKEY:GCORITRBZMICMI-CMDGGOBGSA-N	C 12H 22O 2	198.2	9.55	0.95
Glucosan_RT1	9.697138	9.776834	9.466059	9.824739	10.06301	9.260778	9.735348	9.315588	9.365186	9.592121	9.432879	9.389221	8.695166	9.398886	9.647866	9.510119	9.980211	9.767941	9.807314	9.924322	9.824085	9.717829	9.549533	9.491166	Glucosan_RT1	INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N	C 6H 10O 5	162.1	1.23	0.22
9-hydroxy-10E,14Z-octadecadien-12-ynoic acid_RT7	9.061664	7.401918	8.991766	9.05352	7.449839	7.711125	6.826067	6.843357	8.681498	9.026412	8.472236		7.163133	7.441919	8.457363	7.725247	9.251726	7.746559	9.08692	7.176423	8.775453	9.135563	8.92555	7.257723	9-hydroxy-10E,14Z-octadecadien-12-ynoic acid_RT7	INCHIKEY:DFVZVNJGUDAZDP-UZWKOAOVSA-N	C 18H 28O 3	292.2	9.37	0.88
alpha-kamlolenic acid_RT8		9.264228			9.291079		8.320731	7.819403	8.226391		8.357261	7.578679	7.942379	7.872754		8.895055	9.109294					7.845212	7.934179		alpha-kamlolenic acid_RT8	INCHIKEY:YPHQMIRXEFDOQM-ALXQIFAGSA-N	C 18H 30O 3	294.2	10.67	0.71
Ambrettolic acid_RT4	8.824861	8.107085		8.205935				7.973464	8.227351			8.312164	8.127585	8.698174			8.975715	9.113138	8.198217		8.26919		8.241621		Ambrettolic acid_RT4	INCHIKEY:MKIFOPBVDBXRTO-DUXPYHPUSA-N	C 16H 30O 3	270.2	10.74	0.57
Epicatechin_RT11	8.773311		8.974899	8.932544		8.51412					7.215403			8.54346	8.725671					8.625698	8.486148				Epicatechin_RT11	HMDB:HMDB01871	C 15H 14O 6	290.1	11.73	0.1
10-HETE_RT7	7.205725	7.072097	7.539445	7.671546	8.039392	7.851581							6.778388	7.389643	6.600477	7.530843	6.364287	6.00486		6.476177	4.929067		4.918143		10-HETE_RT7	HMDB:HMDB12508	C 20H 32O 3	320.2	13.59	0
Linalool 3,7-oxide beta-primeveroside_RT1				5.141445	5.079993		6.098579	7.736404	5.972964	7.699148	7.183337	7.267757		5.174932	5.717163	4.697187	4.671036	5.278309	7.226254			5.433709	7.109764		Linalool 3,7-oxide beta-primeveroside_RT1	HMDB:HMDB36571	C 21H 36O 11	464.2	7.77	0.01
Dioctyl phthalate_RT7									9.50796														9.645826		Dioctyl phthalate_RT7	CASNO:117-84-0	C 24H 38O 4	390.3	28.94	0.55
Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-_RT6			8.212904				8.343575	7.742898	7.636205	8.513113		7.481623				8.360791		9.079618	7.68021	8.618604	8.40463	7.856697	7.76649		Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-_RT6	CASNO:5703-15-1	C 12H 20O 4	228.1	15.81	0.17
2'-Hydroxygenistein_RT3	7.602155	8.007182	8.111705	8.184417	8.214922	8.204681	7.593527	7.534437	7.490038	7.99046	6.8142	6.88693	7.755286	7.586906	7.772967	7.476687	8.114886	7.846734	7.482402	7.384436	6.618194	6.45031	7.130813	5.475446	2'-Hydroxygenistein_RT3	HMDB:HMDB34014	C 15H 10O 6	286	7.9	0
Ourateacatechin_RT3				7.858335			7.797307	7.633971	7.450056			7.381814	6.739175						7.427695	6.468606	7.49341	7.131891		7.028469	Ourateacatechin_RT3	INCHIKEY:ITDYPNOEEHONAH-UKRRQHHQSA-N	C 16H 16O 7	320.1	5.72	0.05
DG 33:5_RT1	8.465046	7.849628	8.226339	7.251632	7.827393	8.308004	5.286757	5.088522	5.36904	5.73558			7.160981	6.161427	7.624687	7.801547	7.779794	7.826163	4.990994	6.544666	6.4101	4.897587	5.132086		DG 33:5_RT1	INCHIKEY:RDBJYTOOIQEXGL-VKROZCLCNA-N	C 36H 60O 5	572.4	10.55	0
12-HpOTrE_RT8	8.655955		8.99975	9.281676		8.770329	7.729056	7.684517	7.480028	7.181983	7.317617	7.197176	8.642017	8.515928	8.916301	8.453458	8.761949	8.74157	7.770701	7.763446	8.117814	7.612241	7.515803	7.274515	12-HpOTrE_RT8	INCHIKEY:FLJRXICXLUZYBE-SFDMDFOLSA-N	C 18H 30O 4	310.2	10.61	0.08
Leucocyanidin_RT5	8.969169	8.969504	9.00183	9.044196	9.113668	8.714335	8.987892	8.64385	7.862131	7.79086	7.697244			8.175114	8.706516	8.258335		8.015075	8.716458	8.700361	7.648938	7.152411	6.880069		Leucocyanidin_RT5	INCHIKEY:SBZWTSHAFILOTE-SOUVJXGZSA-N	C 15H 14O 7	306.1	7.6	0.01
ent-Fisetinidol-4beta-ol_RT16	9.033179	7.815301	7.86329	9.283117	7.78083	7.16481	7.374961	7.561239	6.695015	6.621913		8.91503	7.855622	7.677864	7.905899	8.914737	7.539343	7.387271	9.243843	7.972149	8.783992	6.463828			ent-Fisetinidol-4beta-ol_RT16	INCHIKEY:OFZBQQUVMQGHDJ-ZNMIVQPWSA-N	C 15H 14O 6	290.1	20.73	0.05
3-oxo-pentadecanoic acid_RT6	6.965129			6.457998	6.738521			7.036642	7.075487	7.098471		6.915216		6.787263	6.783702	6.932683			7.276962	7.270276		6.771021		7.06447	3-oxo-pentadecanoic acid_RT6	INCHIKEY:CJTNJZWHYGHVCD-UHFFFAOYSA-N	C 15H 28O 3	256.2	15.66	0.87
4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT3	8.080218	8.334653	8.479077	8.580315	8.341249	8.335639	7.865591	7.47245	7.755692	7.827181	8.069231	7.856593	8.163737	8.095202	8.471671	8.071119	8.302255	8.396417	8.045751	7.548361	7.760035	7.841212	8.014389	7.655863	4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT3	HMDB:HMDB38779	C 22H 22O 14S	542.1	7.36	0
Caryatin_RT3		7.224997	7.389503	6.917571	7.894919	7.868861							7.498597	6.881069		7.678515	7.808892	7.698627							Caryatin_RT3	HMDB:HMDB37351	C 17H 14O 7	330.1	7.53	0
13,13-dimethyl-tetradecanoic acid_RT4		9.177841		9.18838	9.237566	9.020235	9.287999	9.344881	9.159372	9.394497	9.047388	9.226821	9.055252	8.977928	9.155022	9.153311		9.210764	9.380611	9.428576		9.360686	9.283976	9.270081	13,13-dimethyl-tetradecanoic acid_RT4	INCHIKEY:WPAIKZNPOIBQQC-UHFFFAOYSA-N	C 16H 32O 2	256.2	10.93	0.3
Dioctyl phthalate_RT4							9.62905	9.752827		9.750925															Dioctyl phthalate_RT4	CASNO:117-84-0	C 24H 38O 4	390.3	20.77	0.13
2-keto palmitic acid_RT5	8.11216	8.895681	8.147745	8.792384	7.941714	8.574856	8.164575	8.8685	8.813798	8.488411	7.599267			7.610946	8.947843	9.064466	7.981339		9.018379	8.812817	8.838768	7.471656	8.884673	8.760409	2-keto palmitic acid_RT5	INCHIKEY:ZVNHILZUTNYFGT-UHFFFAOYSA-N	C 16H 30O 3	270.2	10.82	0.47
PI(18:0/0:0)_RT2	7.345745	7.443908	7.529699	7.321939	7.647093	7.525905	7.389551	7.372899	7.253297	7.291941	6.327633	7.301348	6.671109	7.072753	7.198946	7.598575	6.742607	7.115032	5.999139	7.092871	6.320699	6.518559	7.010919	6.166404	PI(18:0/0:0)_RT2	INCHIKEY:MXAFDFDAIFZFET-HULSJBAWSA-N	C 27H 53O 12P	600.3	11.35	0.03
1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-20-epicholecalciferol_RT1			6.819659										6.824646	5.897886	6.934221					6.402677					1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-20-epicholecalciferol_RT1	INCHIKEY:DFOWDEBIOXYKFC-JMYVBEIQSA-N	C 30H 50O 3	458.4	11.81	0.05
20-dihydroxyleukotriene B4_RT3	7.654104	6.591783	7.887425	6.572856	6.544458		6.020788						6.655823	6.550032	6.288713	6.715464		6.545617	5.656181	5.956773	5.600148	5.742208	6.371724	5.395878	20-dihydroxyleukotriene B4_RT3	HMDB:HMDB12635	C 20H 32O 6	368.2	12.2	0.01
NCGC00380135-01!(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione_RT2	8.35414	6.60226	6.700536	6.378556	6.940964	6.631123	6.790192	6.890478	7.94377	7.025671	7.127004	7.108987	6.711187	6.721387	6.627462	8.415177	6.610381	6.814198	6.834648	6.517414	6.8268	8.659915	6.685811	6.949269	NCGC00380135-01!(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione_RT2	INCHIKEY:IRPFOXRBPHCCTG-CZLFTNFUSA-N	C 15H 20O 5	280.1	13.54	0.74
PI(18:3(6Z,9Z,12Z)/0:0)_RT2	5.527029	7.217279	7.426382	7.054501	6.874557	7.187319	6.902352	7.154222	7.433869	7.372371	5.633072	7.475603	7.174643	7.165509	7.070042	7.290047	6.704882	7.315576	5.205563	7.353037	7.108001	7.267169	7.47781	5.526477	PI(18:3(6Z,9Z,12Z)/0:0)_RT2	INCHIKEY:LLHYFNVRZDNGJG-CPGAUMDZSA-N	C 27H 47O 12P	594.3	10.41	0.96
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine							6.764519	6.763901	5.853284	6.246642	6.754385	5.955565				5.421915	5.61621	5.23771	7.491083	5.579191		6.795278	6.964827	6.723537	N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine	HMDB:HMDB35993	C 11H 12N 2O 5	252.1	6.51	0
4-Feruloyl-1,5-quinolactone_RT2	7.311543	7.657391	7.3066	7.216625	7.943549	7.510823	7.433002	7.914546	7.939229	7.917398	7.811175	7.567311	6.981904	7.363182	7.416515	7.670599	7.193689	7.359888	7.710989	7.754285	7.439435	7.8294	7.543129	7.629474	4-Feruloyl-1,5-quinolactone_RT2	HMDB:HMDB29290	C 17H 18O 8	350.1	5.83	0.16
LysoPC(15:0)_RT2	7.208939	7.298781	7.486886	7.437482	7.510521		8.124003	8.337493	8.275534	8.404274	8.157764	8.361803	7.510073	7.442481	7.452279	7.353245	7.5936	7.273633	7.597646	8.006336	7.969502	8.046423	8.25388	8.336918	LysoPC(15:0)_RT2	HMDB:HMDB10381	C 23H 48NO 7P	481.3	12.37	0
PC 34:3_RT2	7.35627	7.088058	7.473033	8.172053	7.522664			7.764629	7.896517						8.443036	7.658489	7.224187		7.335678		8.583731			7.954006	PC 34:3_RT2	INCHIKEY:PPCVNZFMCABQCL-YKTYPUHDNA-N	C 42H 78NO 8P	755.5	16	0.86
LysoPC(14:0)_RT2		7.133527		6.925249	7.308903		7.631473	7.772449	7.7965	7.557323	7.437159	7.54032	7.681418	7.235347	7.327262	6.892554	7.109232		7.568059	7.511781	7.394525	7.46761	7.789088	7.617073	LysoPC(14:0)_RT2	HMDB:HMDB10379	C 22H 46NO 7P	467.3	11.84	0
Anandamide (18:3, n-6)_RT2	8.252479	8.112679		7.59108	7.850427	8.440548	7.923724	7.813365	8.018124	8.076674	7.280822	7.603887	7.648159	8.646168	7.64562	8.52804	7.944817	7.765318	8.248061	8.015035	8.116919	8.039283	7.38594	7.59752	Anandamide (18:3, n-6)_RT2	INCHIKEY:KRDUNUMTOBLEPM-QNEBEIHSSA-N	C 20H 35NO 2	321.3	11.44	0.81
Alliosterol 1-rhamnoside 16-galactoside_RT1		7.689811	7.586449	7.47044	6.904949	7.368697	7.474091	7.453991	7.512383	7.326344	7.573609	7.636648			7.412592				7.454523	8.140157	7.83361	7.823119	7.559053	7.537106	Alliosterol 1-rhamnoside 16-galactoside_RT1	HMDB:HMDB38345	C 39H 66O 13	742.5	9.76	0.01
Geranyl acetoacetate_RT3	8.17927	8.097953	7.799042	7.993763	8.036325	8.093652	7.473582	7.886158	6.318349	8.071576	7.750006	7.12399	7.67813	8.004874	8.073259	7.992554	8.262879	8.314175	6.657213	6.982913	8.133771	6.214	6.408321	7.920902	Geranyl acetoacetate_RT3	HMDB:HMDB38256	C 14H 22O 3	238.2	10.65	0.08
4-keto palmitic acid_RT3	7.560452			7.460295		8.222404				7.877879		7.289786			7.119322		7.931847	7.771367		7.937421	7.469079	8.080986		8.281932	4-keto palmitic acid_RT3	INCHIKEY:DRZROXXGLBIKCO-UHFFFAOYSA-N	C 16H 30O 3	270.2	10.51	0.43
2,6-Dimethoxyphenol_RT5	6.75177	8.649252	7.356057	7.974905	8.704462		8.511728	7.638926	8.320703	8.57012	7.795589	6.656099	7.540863	8.368505	8.129488	8.826434	8.622892	8.669532	8.504909	8.612514	8.424349	8.073206	6.992704	7.272379	2,6-Dimethoxyphenol_RT5	HMDB:HMDB34158	C 8H 10O 3	154.1	9.26	0.33
3'-Glucosyl-2',4',6'-trihydroxyacetophenone	7.191789	7.092339	7.566426	7.328244	7.741534	6.610529	7.10392	6.628902	7.198922	6.785684	5.888211	6.788031	7.220489	7.048439	7.574522	6.803393	6.357415	6.788835	6.978952	6.639337	7.004836	5.362614		5.214228	3'-Glucosyl-2',4',6'-trihydroxyacetophenone	HMDB:HMDB40621	C 14H 18O 9	330.1	6.04	0
PC(16:0/18:2(9Z,12Z))_RT7			6.389307	6.739801			8.204254	7.684044	7.798038	6.93336							6.423371		6.824416	7.68823	7.903582			8.141618	PC(16:0/18:2(9Z,12Z))_RT7	HMDB:HMDB07973	C 42H 80NO 8P	757.6	20.77	0
Purines I-IV gallate_RT1	6.428595				6.542585		6.75343							6.676242	6.608323	6.809488	6.787276		7.272149	6.376469	6.39682	6.746235	6.614236		Purines I-IV gallate_RT1	INCHIKEY:LRMKIDUSBIBFSS-UHFFFAOYSA-N	C 28H 27NO 11	553.2	6.03	0.42
Dibutyl malate_RT1	7.474464	7.567016	7.728199	7.250297	7.413728	6.72038	7.412654	7.429989	7.816348	7.617278	7.175704	7.500926	6.510884	4.242484	7.156879	7.723474	7.353355	7.54599	7.646555	7.369602	7.296473	7.168025	7.328075	7.587165	Dibutyl malate_RT1	HMDB:HMDB31696	C 12H 22O 5	246.1	15.62	0.06
PE 36:3		6.673377	7.714819		7.424801	6.732927			7.336551	6.80504		6.037858		7.690548	7.489193	7.670933	6.900101	7.082032			7.793725				PE 36:3	INCHIKEY:MKCWFGJXHPWRCG-XUOILZAXNA-N	C 41H 76NO 8P	741.5	14.79	0.5
Cluster of PG(16:1(9Z)/18:3(9Z,12Z,15Z))_RT1	6.557473	7.155534	7.626339	7.154291	7.363049	6.753283							8.285044	8.194407	8.273505	6.916076	5.51405	6.548357	4.196361						Cluster of PG(16:1(9Z)/18:3(9Z,12Z,15Z))_RT1	HMDB:HMDB10592	C 40H 71O 10P	742.5	14.12	0
PG(16:1(9Z)/18:3(9Z,12Z,15Z))_RT1	6.557473	7.155534	7.50193	7.154291	7.363049	6.753283							8.285044	8.143057	8.239454	6.916076	5.51405	6.548357	4.196361						PG(16:1(9Z)/18:3(9Z,12Z,15Z))_RT1	HMDB:HMDB10592	C 40H 71O 10P	742.5	14.12	0
PG 34:4	6.557473	7.155534	7.626339	7.154291	7.363049	6.753283							8.285044	8.194407	8.273505	6.916076	5.51405	6.548357	4.196361						PG 34:4	INCHIKEY:MCXSKQWYNRNLGF-FWZIHSBVNA-N	C 40H 71O 10P	742.5	14.3	0
Cluster of PI(20:2(11Z,14Z)/15:0)				6.674299	6.60757		5.91447	5.571226					6.748449	6.106654	6.306189	6.123508	5.568257	6.36954	7.547194	7.135896	6.979163	7.412443	6.948484	6.670137	Cluster of PI(20:2(11Z,14Z)/15:0)	INCHIKEY:YKYHJQIRISCXHP-PXWQZWNRSA-N	C 44H 81O 13P	848.5	14.12	0
PI(20:2(11Z,14Z)/15:0)				6.660886	6.583229								6.367875			6.123508	5.568257	6.36954	7.102519	6.844747	5.249372	6.822735			PI(20:2(11Z,14Z)/15:0)	INCHIKEY:YKYHJQIRISCXHP-PXWQZWNRSA-N	C 44H 81O 13P	848.5	14.12	0.12
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))				6.674299	6.60757		5.91447	5.571226					6.748449	6.106654	6.306189	6.123508	5.568257	6.36954	7.387423	6.838734	6.979163	7.283308	6.948484	6.670137	PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))	INCHIKEY:URNLHHJOWDGNKX-SQOMSMIJSA-N	C 48H 81O 10P	848.6	14.4	0
PI(P-16:0/20:1(11Z))				5.15734	5.344005		5.91447	5.571226					6.514625	6.106654	6.306189			6.36954	7.387423	6.824754	6.970996	7.283308	6.948484	6.670137	PI(P-16:0/20:1(11Z))	INCHIKEY:JHBWWNQBBYSLKV-YXNVHSRBSA-N	C 45H 85O 12P	848.6	14.47	0
LysoPC(16:0)_RT1	8.729139	8.900879	9.22005	8.691813	8.991091	8.829615	9.601074	9.89653	9.618303	9.605437	9.275415	9.765378	9.14126	8.997829	9.149142	8.925552	8.727266	8.640344	9.701511	9.619653	9.461494	9.655204	9.767127	9.638665	LysoPC(16:0)_RT1	HMDB:HMDB10382	C 24H 50NO 7P	495.3	12.8	0
2,5-dimethyl-2E-tridecenoic acid_RT5		7.591941					6.820554	8.586345		6.420195	8.311769	8.429706				8.452666				6.629589		6.999734		8.457293	2,5-dimethyl-2E-tridecenoic acid_RT5	INCHIKEY:GEHLKZFXBXCLPH-WYMLVPIESA-N	C 15H 28O 2	240.2	16.12	0.37
PC 33:2_RT3	6.042046	6.577775	6.621105	6.831872			8.056658	7.280144	7.765063	6.98699	4.829604		6.42337				7.074608			8.696318	8.520947	8.193403	8.46237	7.852065	PC 33:2_RT3	INCHIKEY:NSQXEJXPGUJARU-PKTFDIKYNA-N	C 41H 78NO 8P	743.5	16	0.05
Dibutyl phthalate_RT11			9.602938			9.370177				9.785143	9.404245														Dibutyl phthalate_RT11	CASNO:84-74-2	C 16H 22O 4	278.2	26.83	0.22
PGP(18:0/18:0)_RT1	5.46781	6.994372	6.922557	6.991851	7.941893	7.037376	6.647091	6.887588	5.807148	4.774283			7.897943	7.211232	6.58429	6.646183	5.942161	6.737847	7.529422	7.253477	7.481325	7.165431	7.207493	6.781225	PGP(18:0/18:0)_RT1	HMDB:HMDB13504	C 42H 84O 13P 2	858.5	13.9	0
MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT10	7.414836	7.743272	8.087875	7.319578	7.875505	7.937191	7.701242	7.920421	8.141645		7.43045	7.789576	6.841687	8.194847	8.034255	8.210875			8.408529	8.163193	8.388731		7.831536	7.590598	MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT10	HMDB:HMDB11540	C 21H 36O 4	352.3	14.05	0.26
2-hydroxy-6-oxohexa-2,4-dienoic acid_RT1	8.648001	8.323148	8.340121	8.385875	8.57121	8.118345	9.032666	9.013274	8.949319	9.212951	7.78062	9.025959	7.712016	8.328376	8.433739	8.708286	8.638242	8.473199	8.856022	9.01764	8.821275	8.956229	8.827357	8.551492	2-hydroxy-6-oxohexa-2,4-dienoic acid_RT1	INCHIKEY:KGLCZTRXNNGESL-UHFFFAOYSA-N	C 6H 6O 4	142	1.24	0.1
Ceriporic acid A_RT2		6.969514	6.962198	6.958771	6.980813	6.638659	5.128375	5.957386	6.705649	6.88852	6.807603	7.602481	7.432256	6.636793		7.485766	6.961552	6.811799	6.766768	7.203815	7.094548	7.445442	7.673767	7.488509	Ceriporic acid A_RT2	INCHIKEY:CJCOOGIIQHVIQI-QGZVFWFLSA-N	C 19H 34O 4	326.2	9.67	0.2
10-oxo-5,8-decadienoic acid_RT2	8.570404	8.219874	7.79612	7.856617	6.809475		8.125751	7.843189	8.037798	6.818443	6.726821	6.807998	7.09019		7.864124	7.216336	8.12946	7.764986	7.274293	7.705823	7.073551	8.338973	7.757825	7.136981	10-oxo-5,8-decadienoic acid_RT2	INCHIKEY:MZGVULWVGXGTIS-SMMBBOSVSA-N	C 10H 14O 3	182.1	15.1	0.03
Dibutyl adipate_RT1	6.962433		6.935593	5.530829	6.797262		6.483828	6.736928	5.857224	7.056064	5.585327	7.061514	6.750922	7.039467	7.164406		5.571378	7.438247	7.253092	7.470809	7.202345	6.557187	6.065121	6.704881	Dibutyl adipate_RT1	CASNO:105-99-7	C 14H 26O 4	258.2	8.81	0.33
5-Hydroxymethyl-2-furancarboxaldehyde_RT1	9.192247	9.259736	9.245927	9.274713	9.485667	9.1773	9.266988	9.250434	9.275314	9.426307	8.938325	9.219942	8.680004	8.888947	9.104146	9.383826	9.421317	9.21248	9.23816	9.362646	9.295312	9.249009	9.111834	9.001411	5-Hydroxymethyl-2-furancarboxaldehyde_RT1	HMDB:HMDB34355	C 6H 6O 3	126	1.22	0.03
Norfuraneol_RT6	7.224384	7.289273	7.255874	7.115025	7.576448	7.460735	7.344166	7.606009	7.066655	8.290628	7.688794	7.446825	7.411344	7.978237	8.140238	7.28872	7.461395	7.561828	8.183475	8.293101	8.199436	8.244511	8.097416	7.557223	Norfuraneol_RT6	HMDB:HMDB31859	C 5H 6O 3	114	9.12	0
PGF2alpha methyl ester_RT8	7.236573	7.358297	8.931331	7.838087	7.413222	7.454329		8.189317	8.397841	8.149235	7.806448	8.126177	5.97014	7.407766	7.615452	8.959539	8.469969	8.050107	7.754333	8.304036		8.119562	7.973103	8.136506	PGF2alpha methyl ester_RT8	INCHIKEY:PJDMFGSFLLCCAO-NVRZHKMMSA-N	C 21H 36O 5	368.3	15.62	0.51
heptaprenyl diphosphate	8.031098	8.281054	8.480276	8.353831	8.695974	8.358352	7.178111	7.086858	7.560574	7.565082	6.645653	7.432124	8.113599	8.178292	8.205431	8.16241	7.92969	8.011091	7.440083	7.707911	7.616484	7.281056	7.586968	7.168331	heptaprenyl diphosphate	INCHIKEY:LSJLEXWXRKTZAJ-YUIIPXGZSA-N	C 35H 60O 7P 2	654.4	12.54	0
13-OxoODE_RT17		7.975346	8.034484					8.13311		7.513898			7.245045							8.078557	8.340479	8.515389	8.60689	7.625039	13-OxoODE_RT17	INCHIKEY:JHXAZBBVQSRKJR-KDFHGORWSA-N	C 18H 30O 3	294.2	15.86	0.04
Cluster of GlcCer(d14:1(4E)/24:1(15Z)(2OH))_RT1	7.06972			7.171522			7.338938	6.512988	6.122581	6.057949					6.97024		6.482263		7.002229	8.038527	8.183419	8.429775	8.41962	7.916577	Cluster of GlcCer(d14:1(4E)/24:1(15Z)(2OH))_RT1	INCHIKEY:UEHANDKMBLJPCF-FWUIGPBZSA-N	C 44H 83NO 9	769.6	16.53	0
GlcCer(d14:1(4E)/24:1(15Z)(2OH))_RT1	7.06972						7.338938	6.512988	6.122581	6.057949					6.97024		6.482263		7.002229	8.038527	8.183419	8.429775	8.41962	7.916577	GlcCer(d14:1(4E)/24:1(15Z)(2OH))_RT1	INCHIKEY:UEHANDKMBLJPCF-FWUIGPBZSA-N	C 44H 83NO 9	769.6	16.53	0
plasmenyl-PC 36:2	7.06972						7.338938										6.482263		6.491325	8.038527	8.058266	8.299638	8.286661	7.717595	plasmenyl-PC 36:2	INCHIKEY:PWPOLLAYFXIWOQ-OMIRGUJCNA-N	C 44H 84NO 7P	769.6	16.42	0
GlcCer(d16:1/23:0)_RT1				7.171522				6.512988	6.122581	6.057949					6.97024				6.842092		7.582002	7.842948	7.840766	7.48191	GlcCer(d16:1/23:0)_RT1	INCHIKEY:MSZQSWVREFSSOB-MXWUYJGJSA-N	C 45H 87NO 8	769.6	16.58	0
8-iso-PGF2alpha III-EA_RT2	7.663719	7.582864	7.987602	7.537962	8.011365	8.092463	6.17097	6.448223	6.544111			4.893433	7.210636	7.405546	6.729094	7.851436	7.157712	7.0908	6.40693	5.840722	5.962536	5.914779			8-iso-PGF2alpha III-EA_RT2	INCHIKEY:XCVCLIRZZCGEMU-JJPTUHNDSA-N	C 22H 39NO 5	397.3	15.59	0
PG(13:0/19:1(9Z))	6.945943	7.32541	7.515636	7.497604	7.268498	6.950202	4.954792	7.072238					8.38308	8.544687	8.296913	7.129489	6.450983	6.731833	6.773264	7.030302	7.076984	6.629636	6.995127	6.858423	PG(13:0/19:1(9Z))	INCHIKEY:IDAHVHUEHSBCFO-NCAZSXBNSA-N	C 38H 73O 10P	720.5	14.61	0
MG(18:4(6Z,9Z,12Z,15Z)/0:0/0:0)_RT6			8.097194	7.477232	8.098764	7.61551	8.438998	8.336795	8.048906	8.161611	7.505639	8.273153	8.298333	7.991449	8.103547	8.199569			8.324986	8.137676	8.373119	8.228506	7.900324	8.454899	MG(18:4(6Z,9Z,12Z,15Z)/0:0/0:0)_RT6	HMDB:HMDB11571	C 21H 34O 4	350.2	13.7	0.07
MLS000738127-01!_RT4	7.595294	7.636592	7.540012	7.804853	7.755269	7.183908		7.25335	7.404469	7.07836	6.40572	6.579249	7.315367	6.851536	6.900601	7.068916	7.188051	6.991424		7.252798	6.933303		5.988739		MLS000738127-01!_RT4	INCHIKEY:TZBJGXHYKVUXJN-UHFFFAOYSA-N	C 15H 10O 5	270.1	8.5	0.01
Mesquitol-4alpha-ol 8-methyl ether_RT2			6.660766	6.510335	7.370186		6.74388	7.912006	7.851106	8.407743	7.963564	8.197705		7.734483	7.148245		6.529701		7.289439	7.794172	7.845604	7.106834	7.518966	7.067512	Mesquitol-4alpha-ol 8-methyl ether_RT2	INCHIKEY:ILQKGSIPOHRREM-HZSPNIEDSA-N	C 16H 16O 7	320.1	5.55	0
5(6)-Pentyl-1,4-dioxan-2-one_RT2	6.658461	6.668639	6.734518	7.023908		7.290549			6.736235	6.936408		6.809429	6.812292	7.769246	6.856853		6.865043	7.009453	6.843211	6.329463	6.565052	6.251649	6.734633	6.763002	5(6)-Pentyl-1,4-dioxan-2-one_RT2	HMDB:HMDB37146	C 18H 32O 6	344.2	8.84	0.53
1,4-Ipomeadiol_RT4	8.742634			8.821508	6.963443								8.717853				8.919168								1,4-Ipomeadiol_RT4	HMDB:HMDB30471	C 9H 14O 3	170.1	10.67	0.72
Stillopsin_RT2	7.934478	7.990659		7.475646	7.728786	8.02102	7.407073	6.809156	6.29791	7.607078	6.829562	6.250661	7.982194	7.559115	7.537364	7.731661	7.421347	7.265874	7.058346	6.863052	7.267353	6.600577	6.994368	6.658086	Stillopsin_RT2	INCHIKEY:BQFASKRKRAPUFK-INMDVIPZSA-N	C 21H 22O 11	450.1	5.8	0.23
PC 36:5_RT5			6.388281		6.434696									7.047163	7.361403				7.619253	7.532554	7.486915	6.711188	7.248268	6.597726	PC 36:5_RT5	INCHIKEY:OFPDBVNCNKVYMH-CVSWTAQDNA-N	C 44H 78NO 8P	779.5	20.77	0
3-O-Caffeoylshikimic acid_RT6	7.025584	7.594815		7.276966	7.118899	7.059154		8.486434	8.106326	7.739021					7.293562	7.45668	7.540243	6.736493	7.584712	7.977543	7.642094	5.955863			3-O-Caffeoylshikimic acid_RT6	HMDB:HMDB30654	C 16H 16O 8	336.1	5.32	0.15
(1R,2R,3S,1'R)-Nepetalinic acid_RT11	8.337021	8.130592	8.089342	7.858842		7.727436	8.296024	8.277603	7.877331	8.551109	7.675738	8.0623			7.12477	7.800983	7.799094		8.535269	8.674238	8.367321		8.229631	8.387247	(1R,2R,3S,1'R)-Nepetalinic acid_RT11	HMDB:HMDB34971	C 10H 16O 4	200.1	15.81	0.01
2,3-Butanediol glucoside_RT2	6.592395	7.035935	7.322834	7.857568	7.302883	6.163852	6.75607	7.030222	7.975865	6.955907	6.629595	6.423858	6.868288	8.134317	7.327362	6.149367	7.273513	7.095717	6.990878	6.84539	6.671894	5.874784	6.612906	6.626352	2,3-Butanediol glucoside_RT2	HMDB:HMDB40822	C 10H 20O 7	252.1	2.75	0.37
Dodecenoylcarnitine_RT5	6.703738	7.87413	7.060554	7.941388	6.719357	8.049924	7.682384	6.041613	6.804151	7.454074	7.269987	6.990616	7.555957	7.971828	7.135331	7.044799	7.658447	7.258884	7.553713	7.594125	6.768308	7.509995	6.890975	7.435036	Dodecenoylcarnitine_RT5	INCHIKEY:JEOZLTJHDSKQIT-KRWDZBQOSA-N	C 19H 35NO 4	341.3	11.38	0.79
PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))_RT2								4.482722					7.004325	6.599548	6.796063										PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))_RT2	HMDB:HMDB08206	C 44H 76NO 8P	777.5	18.79	0
PS(14:0/13:0)_RT1	5.815305	5.066935	5.009029	6.144441	5.474864	6.506224	7.222825	7.460316	7.348829	7.785651	7.123166	7.313926	6.555368	5.786407	6.710888		6.009276	6.640345	7.812971	7.507586	7.458546	8.313392	7.470701	7.660769	PS(14:0/13:0)_RT1	INCHIKEY:XPLSATPKIREHDR-IHLOFXLRSA-N	C 33H 64NO 10P	665.4	10.95	0
7-hydroxy-10-heptadecen-8-ynoic acid_RT3	7.666428	5.778055	5.923032	6.555989	5.812499		5.823132	5.340816	7.04601	4.88178			5.683548		7.439017	5.822977	7.495904	5.962615	6.767509	6.645806	6.362118	6.060208	6.207541	5.677608	7-hydroxy-10-heptadecen-8-ynoic acid_RT3	INCHIKEY:TWMRPCHSQJOLLE-UHFFFAOYSA-N	C 17H 30O 3	282.2	10.5	0.24
NCGC00384521-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT2	7.146378	6.745717	7.070224	7.343102	7.273162	6.985083	6.278656	6.540972	6.662786	6.803516	6.638939	6.707516	7.317178	7.625153	7.212931	6.796066	6.655697	6.774261	6.91273	6.064819	5.567099	5.331126	5.554919	4.701295	NCGC00384521-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT2	INCHIKEY:PHEWILLIAJUBQE-UHFFFAOYSA-N	C 22H 22O 12	478.1	6.98	0
3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al_RT5								8.146405	5.12009											8.11938	8.096722		6.937504		3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al_RT5	INCHIKEY:GDUNLMLXJUYQIN-ZUMVMERMSA-N	C 27H 46O 4	434.3	12.95	0.14
Auroxanthin_RT3	8.606122	8.406498	8.751277	8.371026	8.306007	8.467684	7.155117	7.879164	7.199241	7.676621	5.284298	7.8344	8.464724	8.470028	8.541486	8.354743	8.206931	8.207723	6.581757	7.723436		6.927033	7.107709		Auroxanthin_RT3	HMDB:HMDB36876	C 40H 56O 4	600.4	17.22	0.01
Allysine_RT1	10.05537	10.26096	10.32458	10.43348	10.55044	10.10443	10.42481	10.32157	10.25004	10.40749	10.01154	10.1326	9.888425	9.860074	10.11683	10.53156	10.45277	10.27336	10.46823	10.15216	10.28843	10.37226	10.29767	10.13893	Allysine_RT1	HMDB:HMDB01263	C 6H 11NO 3	145.1	1.2	0.06
Cluster of Wyerone epoxide_RT3	6.936469	6.067556	5.426915	7.177407	6.859532	7.403077	5.984173	5.162033			6.817475	6.901257	7.492345	7.35184	7.454278	7.205799		6.968909	4.840921	5.290723	7.096159	4.638681			Cluster of Wyerone epoxide_RT3	HMDB:HMDB30949	C 15H 14O 5	274.1	9.24	0.03
Wyerone epoxide_RT3	6.936469	6.067556	5.426915	7.177407	6.859532	7.403077	5.984173	5.162033			6.817475	6.901257	7.492345	7.35184	7.454278	7.205799		6.968909	4.840921	5.290723	7.096159	4.638681			Wyerone epoxide_RT3	HMDB:HMDB30949	C 15H 14O 5	274.1	9.24	0.03
Charine	6.928483				6.836599																	4.638681			Charine	HMDB:HMDB39877	C 9H 14N 4O 6	274.1	9.2	0.58
DG(15:0/0:0/18:3n6)_RT2		6.048699	6.896206	5.155522	7.240186	6.86829	7.005297	7.125478	6.992287	4.533834			7.503455	7.856418	7.171422	7.317043	6.791838	6.153753	6.459082	6.132426	7.494515	7.879686	7.776906	6.538533	DG(15:0/0:0/18:3n6)_RT2	HMDB:HMDB55996	C 36H 64O 5	576.5	15.92	0
Cluster of 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT4	7.454741	7.350756	7.512038	7.004993	7.556815	7.298594	7.808548	7.584133		6.484941	6.386045		7.424375	7.679782	7.986457	6.687042	7.887033	7.076043	7.272192	7.219038	4.640226	5.699902		5.600508	Cluster of 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT4	INCHIKEY:XOJWEJLMDBNZEF-ZHRDEZJISA-N	C 26H 30O 15	582.2	6.26	0.1
5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT4	7.454741	7.350756	7.512038	7.004993	7.556815	7.298594	7.808548	7.584133		6.484941	6.386045		7.424375	7.679782	7.986457	6.687042	7.887033	7.076043	7.272192	7.219038	4.640226	5.699902		5.600508	5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT4	INCHIKEY:XOJWEJLMDBNZEF-ZHRDEZJISA-N	C 26H 30O 15	582.2	6.26	0.1
Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)	7.454741	7.350756	7.512038	7.004993	7.556815	7.298594	6.671784	4.426846		6.484941			7.424375	7.679782	7.767951	6.687042	6.87319	7.076043	6.110486	6.512137	4.640226	5.699902			Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)	INCHIKEY:ORJHJEKVEWBZOB-AKUREWPJSA-N	C 30H 30O 12	582.2	5.5	0
2-methoxy-6Z-hexadecenoic acid_RT3	6.972709			7.494653	7.862468	7.62606	7.539666	7.675806	7.273386	7.545282			6.794939			8.709775	8.137968	8.185588	7.726532	7.657476	8.06997	7.682687	7.750862	6.976803	2-methoxy-6Z-hexadecenoic acid_RT3	INCHIKEY:KGJRSNOTKLROQM-QXMHVHEDSA-N	C 17H 32O 3	284.2	11.34	0
Cryptomeridiol 11-rhamnoside_RT8	8.098161	8.094514	8.709579	6.157919	8.051263	7.863482	8.626098	8.480209	8.6898	8.655455	8.369318	8.535796	7.464787	7.44589	7.647641	9.014643	8.124771	8.35092	8.831425	8.400256	8.479656	8.424506	8.290924	8.460024	Cryptomeridiol 11-rhamnoside_RT8	HMDB:HMDB38018	C 21H 38O 6	386.3	15.67	0.01
NCGC00385489-01!3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid_RT2	8.114109	7.847351	7.878772	9.219967	7.55402	7.940846	6.278485	6.041515	6.03353	6.236597	5.95866	5.628017	8.090762	6.997691	6.373297	6.836116	7.610271	8.141904	6.717725	7.236996	6.427271	6.35679	6.723268	5.956126	NCGC00385489-01!3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid_RT2	INCHIKEY:ZIOCYJNRYIRTQD-UHFFFAOYSA-N	C 15H 24O 4	268.2	10.55	0
3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT5	8.49604	8.454157	8.764242	8.569992	8.921992	8.983786	7.529119	7.059608	7.393895		5.929868	7.168016	7.432336	8.216702	7.764365	8.651732	8.275233	8.106726				7.077847		6.786546	3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT5	INCHIKEY:NFUGHCZEBXGBJM-MFPCWVPUSA-N	C 24H 38O 6	422.3	13.81	0
Cluster of Epifisetinidol-4alpha-ol_RT13						8.888597		8.636766	8.613846		7.923791	8.387116							8.628953						Cluster of Epifisetinidol-4alpha-ol_RT13	INCHIKEY:OFZBQQUVMQGHDJ-RBSFLKMASA-N	C 15H 14O 6	290.1	14.62	0.37
Epifisetinidol-4alpha-ol_RT13						8.888597		8.636766	8.613846		7.923791	8.387116							8.628953						Epifisetinidol-4alpha-ol_RT13	INCHIKEY:OFZBQQUVMQGHDJ-RBSFLKMASA-N	C 15H 14O 6	290.1	14.62	0.37
Luteoforol_RT12								8.636766	8.55088		7.923791	8.387116							8.599209						Luteoforol_RT12	INCHIKEY:FSYDWKPCKNCRDI-UHFFFAOYSA-N	C 15H 14O 6	290.1	14.66	0.14
Davanone_RT3	8.217256	8.861327	7.137487	5.640583	7.376865	6.058148	7.173301	7.338834	6.459968	7.50976	7.625156	7.582964	7.31624				4.761558	5.838162	6.997687	7.505857	7.500086	6.901618	7.215037	7.262993	Davanone_RT3	HMDB:HMDB38178	C 15H 24O 2	236.2	15.05	0
17-hydroxy-linolenic acid_RT21	7.482808	6.874239		7.190661		6.113385	7.678641	7.348027				7.499111		6.595415			7.472698		7.130277	7.660284		7.734981			17-hydroxy-linolenic acid_RT21	INCHIKEY:NUDXOGPEQRPSKT-MVOZTAHOSA-N	C 18H 30O 3	294.2	16.86	0.93
LysoPC(18:0)_RT2	7.808613	8.027946	8.250214	7.722572	8.013013	8.188222		8.580859	8.264921	8.135106	7.618185	8.390943	8.160499	8.043914	8.05868	7.953805	7.882451	7.901813	8.496938	8.421552	8.425352	8.548757	8.748265	8.551642	LysoPC(18:0)_RT2	HMDB:HMDB10384	C 26H 54NO 7P	523.4	13.9	0.11
PGF1a alcohol_RT5	6.89781	7.026818	7.308787	7.030424	7.259953	5.480591	7.173773	7.362166	6.939092	6.670165		6.777331	6.927795	7.03758	7.284931	7.497446	7.57545	7.310971		7.395744	7.358405	7.08095	6.85212	6.721786	PGF1a alcohol_RT5	INCHIKEY:PZXLDAYOXMEITH-YYFRNVAQSA-N	C 20H 38O 4	342.3	12.2	0.43
4,7-Didehydroneophysalin B_RT3							6.781976	6.721884	6.222241	6.723506	6.848978	7.035158							6.76867	6.705955	6.556452	7.081139	6.422369	6.814929	4,7-Didehydroneophysalin B_RT3	HMDB:HMDB39695	C 28H 28O 9	508.2	11.38	0
Tryptophan_RT2															8.852312										Tryptophan_RT2	INCHIKEY:QIVBCDIJIAJPQS-VIFPVBQESA-N	C 11H 12N 2O 2	204.1	7.05	0.47
Cluster of PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))_RT2	6.784519	6.997162	7.303508	6.291071		7.171708	7.093607		6.73961		4.811543	6.473239	5.583796	7.328726				7.349916	7.898141	7.603683	7.884447	7.84306	7.665069		Cluster of PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))_RT2	HMDB:HMDB08740	C 50H 80NO 8P	853.6	14.5	0.31
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))_RT2	6.784519	6.997162	7.303508	6.291071		7.171708	7.093607		6.73961		4.811543	6.473239	5.583796	7.328726				7.349916	7.898141	7.603683	7.884447	7.84306	7.665069		PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))_RT2	HMDB:HMDB08740	C 50H 80NO 8P	853.6	14.5	0.31
PS(19:0/22:4(7Z,10Z,13Z,16Z))	6.784519	6.997162	7.299619			6.910891	7.088486		6.73961		4.811543	6.473239		7.328726				7.349916	7.898141	7.603683	7.867365	7.815428	7.660314		PS(19:0/22:4(7Z,10Z,13Z,16Z))	INCHIKEY:VQTWDUOUDJVBHP-MZVVFSQDSA-N	C 47H 84NO 10P	853.6	14.44	0.23
1-Octadecanoyl-2-sn-glycero-3-phosphate_RT2		6.734816	7.011388	7.014709	6.947517	6.450055	7.077504	7.144958	6.535075	6.489163		6.771208	6.38473	7.539264	7.522337	7.209791	5.805863	7.702402	6.840662	6.857955	8.496179	7.354489	5.929996	7.361488	1-Octadecanoyl-2-sn-glycero-3-phosphate_RT2	CASNO:22002-86-4	C 21H 43O 7P	438.3	11.53	0.63
15-methyl-15S-PGF2alpha_RT3			7.478868	7.255743	7.331473		7.716207	7.522411	7.669597	8.064514	7.662714	8.255545	7.692506	7.708607	7.735383	7.366258	7.296825	6.922611	8.258398	8.294416	8.325477	8.426063	8.347072	8.165715	15-methyl-15S-PGF2alpha_RT3	INCHIKEY:DLJKPYFALUEJCK-IIELGFQLSA-N	C 21H 36O 5	368.3	11.58	0
Pulcherosine_RT1	6.821259	6.875151	7.109647	7.010054	6.58247	6.305916	7.183107	7.288177	6.967332	5.9471	7.038949	7.0015	8.589668	7.884796	8.211196	6.277671	4.742243	6.264332	6.737611	7.376653	6.981348	5.971232	6.580781	6.209564	Pulcherosine_RT1	HMDB:HMDB40703	C 27H 29N 3O 9	539.2	1.27	0
2,3-Dihydro-2,5-dihydoxy-6-methyl-4-H-pyran-4-one_RT1	9.244878	9.345922	9.256278	9.362396	9.582618	9.294477	9.187605	9.13614	9.21069	9.327603	8.80092	9.161164	8.668877	8.937385	9.077744	9.46916	9.511936	9.273964	9.253103	9.491796	9.265762	9.271589	9.14032	8.886134	2,3-Dihydro-2,5-dihydoxy-6-methyl-4-H-pyran-4-one_RT1	INCHIKEY:VOLMSPGWNYJHQQ-UHFFFAOYSA-N	C 6H 8O 4	144	1.22	0.01
4-acetamidobutanal_RT1	8.028962	8.064724	8.611182	8.185017	8.220386	7.75998	8.102958	8.312864	7.938389	8.077362	7.933194	7.550828	7.185227	8.237063	8.332544	8.110344	8.284025	8.230755	8.373217	8.579679	8.337744	8.277023	8.226855	7.914244	4-acetamidobutanal_RT1	INCHIKEY:DDSLGZOYEPKPSJ-UHFFFAOYSA-N	C 6H 11NO 2	129.1	1.24	0.43
cis-Acetylacrylate_RT1	8.555264	8.589135	8.530174	8.70117	8.898221	8.454799	8.762086	8.601353	8.450232	8.702908	7.984408	8.597835	8.043758	8.059301	8.238963	8.674241	8.839253	8.58273	8.709348	8.969415	8.666916	8.779412	8.513333		cis-Acetylacrylate_RT1	HMDB:HMDB60461	C 5H 6O 3	114	1.21	0.13
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside_RT3	6.83534	8.045522	7.522244	7.262605	7.127972	7.130321	6.140569	6.178073	5.747565	6.062021	7.210441	6.473475	5.823584		7.274848	7.666104	6.531967	6.469491	6.536204	7.644046	7.153117	5.987741	6.293353	7.42056	2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside_RT3	HMDB:HMDB39473	C 16H 24O 9	360.1	6.49	0.12
Cryptomeridiol 11-rhamnoside_RT3										8.09514		7.225723								7.146509	6.505936	7.244184	7.305003		Cryptomeridiol 11-rhamnoside_RT3	HMDB:HMDB38018	C 21H 38O 6	386.3	11.73	0.07
2-Phenylacetamide_RT2	8.117531		8.187749		8.12863								7.807513		8.312159				7.772155	9.119186	8.422327				2-Phenylacetamide_RT2	CASNO:103-81-1	C 8H 9NO	135.1	4.48	0.03
Phlorisobutyrophenone 2-glucoside_RT1	5.926642	7.179018	6.482838	6.892879	7.257267	7.366032	7.246714	6.972045	6.861805	7.231135	7.364742	7.456187	7.343997	6.645376	7.391041	6.682797	6.895703	7.078169	6.811443	6.801706	6.723972	6.746565	7.258669	7.369828	Phlorisobutyrophenone 2-glucoside_RT1	HMDB:HMDB29651	C 16H 22O 9	358.1	5.88	0.13
PC 34:3_RT4													7.639987	6.434045	5.49414				6.070968	4.346459	4.769909	6.109274			PC 34:3_RT4	INCHIKEY:KBHCBANQRIOXLD-DLWCYHBCNA-N	C 42H 78NO 8P	755.5	20.76	0
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT4				7.469076			7.53049	7.30672	7.615334	6.988495			7.722532			7.943953	7.823896	8.233678	7.755829	8.392387	8.610319	6.538958	7.254788		26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT4	INCHIKEY:ZUWRWBTZIVBXBO-PYRFWCTISA-N	C 31H 50O 4	486.4	15	0
Isopropyl benzoate_RT2		5.23665	5.483546	5.507174	6.04461		7.553585	7.037181	6.311792	6.598395	6.555654	6.672391	8.197965		5.298431		5.812221	5.899024	7.100121	7.717003	6.466402	7.57284	6.975277	6.634519	Isopropyl benzoate_RT2	HMDB:HMDB32038	C 10H 12O 2	164.1	6.75	0.04
Azelaic acid_RT4	7.538921	6.824815	7.33042		6.900199				7.076874							7.326886	7.90122		7.625179	7.660506					Azelaic acid_RT4	CASNO:123-99-9	C 9H 16O 4	188.1	9.71	0.06
PGP(18:1(11Z)/18:0)	6.728765	7.043813		7.149164	6.961003	6.827954	7.020652	7.256204	6.75745		6.965242		7.1041	6.894703	7.140168	7.027238	5.800042	6.190947	8.131839	7.976039	8.222348	8.05195	7.799497	7.533674	PGP(18:1(11Z)/18:0)	HMDB:HMDB13519	C 42H 82O 13P 2	856.5	13.94	0
Cluster of gamma-tetradecalactone_RT2							7.128745	6.978213			6.848333	7.076322	8.378803							7.013601	7.241527	6.620562		7.018008	Cluster of gamma-tetradecalactone_RT2	INCHIKEY:AGNLJNRENXLLQO-UHFFFAOYSA-N	C 14H 26O 2	226.2	10	0.56
gamma-tetradecalactone_RT2							7.128745	6.978213			6.848333	7.076322	8.378803							7.013601	7.241527	6.620562		7.018008	gamma-tetradecalactone_RT2	INCHIKEY:AGNLJNRENXLLQO-UHFFFAOYSA-N	C 14H 26O 2	226.2	10	0.56
Rhodinyl isobutyrate_RT2							7.128745	6.978213			6.848333	7.076322	6.943465							7.013601	7.241527	6.620562		7.018008	Rhodinyl isobutyrate_RT2	HMDB:HMDB37189	C 14H 26O 2	226.2	9.89	0.22
Bancroftinone_RT5										8.465186	5.693806		6.257944						6.209915	6.124212	5.553498		4.92815	5.3919	Bancroftinone_RT5	HMDB:HMDB41406	C 11H 14O 4	210.1	8.95	0.11
Lesquerolic acid_RT3	7.630651	7.922668	7.722106	7.332574	7.702961	8.155764	7.577941	7.51722	7.661229	7.204823	7.006155	6.724014	7.747427	7.614052	7.292639	8.080405	8.246021	7.94328	7.732668	7.649236	8.044619	7.829432	7.951978	7.737156	Lesquerolic acid_RT3	INCHIKEY:OONXYOAWMIVMCI-KAMYIIQDSA-N	C 20H 38O 3	326.3	12.29	0
Cluster of 20-hydroxy-eicosatetraenoic acid_RT6								7.825381															6.693626	7.501679	Cluster of 20-hydroxy-eicosatetraenoic acid_RT6	INCHIKEY:OFOHMBHZMFNVJA-DHIOLEBQSA-N	C 20H 32O 3	320.2	12.51	0.39
20-hydroxy-eicosatetraenoic acid_RT6								7.825381															6.693626	7.501679	20-hydroxy-eicosatetraenoic acid_RT6	INCHIKEY:OFOHMBHZMFNVJA-DHIOLEBQSA-N	C 20H 32O 3	320.2	12.51	0.39
5-HETE_RT2								7.825381															6.693626		5-HETE_RT2	HMDB:HMDB11134	C 20H 32O 3	320.2	12.56	0.5
3beta-20(29)-Lupene-3,27-diol_RT2	5.815235		8.41536	6.413026	5.317161				6.689418				8.569921		8.452093	7.286305		6.047556				6.505555		6.594145	3beta-20(29)-Lupene-3,27-diol_RT2	HMDB:HMDB35033	C 30H 50O 2	442.4	14.37	0.3
Cluster of MG(16:1(9Z)/0:0/0:0)_RT3	7.738489	7.354863	7.741525	7.060149	7.553173	7.40384	7.217483	6.999942	7.489801	7.428986	6.18325	6.847408	6.80545	8.167386	7.401906	7.589305	7.370201	7.598001	7.347357	7.424579	7.314461	7.184082	7.166959	7.019262	Cluster of MG(16:1(9Z)/0:0/0:0)_RT3	HMDB:HMDB11565	C 19H 36O 4	328.3	11.53	0.26
MG(16:1(9Z)/0:0/0:0)_RT3	7.738489	7.354863	7.741525	7.060149	7.553173	7.40384	7.217483	6.999942	7.489801	7.428986	6.18325	6.847408	6.80545	8.167386	7.401906	7.589305	7.370201	7.598001	7.347357	7.424579	7.314461	7.184082	7.166959	7.019262	MG(16:1(9Z)/0:0/0:0)_RT3	HMDB:HMDB11565	C 19H 36O 4	328.3	11.53	0.26
MG 16:1_RT3	7.738489	7.354863	7.741525	7.060149	7.553173	7.40384	7.217483	6.999942	7.489801	7.428986	6.18325	6.847408	6.80545	8.166883	7.401906	7.519017	7.370201	7.598001	7.347357	7.424579	7.314461	7.184082	7.166959	7.019262	MG 16:1_RT3	INCHIKEY:OWGMAJRKMYGYBQ-FFNPTXNNNA-N	C 19H 36O 4	328.3	11.35	0.27
(E)-8-Tetradecenyl formate_RT4	8.473643	8.099326	8.594326	8.426497	8.414382	8.235351		7.361437	8.412774	7.301517	6.722932	7.030811	8.312725	7.521416	8.477354	7.230553	8.651567	8.563162	8.720108	7.282905		6.949949		7.342991	(E)-8-Tetradecenyl formate_RT4	INCHIKEY:OWVXGQYJMSFRBN-VOTSOKGWSA-N	C 15H 28O 2	240.2	14.93	0.07
Patuletin 3-(6''-acetylglucoside)_RT2	6.639523	6.596352	6.405695	6.840384	5.957455	5.778935	7.343316	6.736704	6.748349	5.55532	5.765356	4.904619	5.852827	5.611177		6.771319	5.637952	6.08352		5.978392	5.436204		5.217846		Patuletin 3-(6''-acetylglucoside)_RT2	INCHIKEY:UZMXXPUWSOLRLS-ZVGLWFMDSA-N	C 24H 24O 14	536.1	7.35	0
10E,12E,14Z-Hexadecatrienal_RT5		7.750878	7.515272				6.833044	6.717479	7.653333	7.66661	6.208419	7.515437	6.33435						6.543013	6.922111	6.636784	7.573028	6.858027	6.691168	10E,12E,14Z-Hexadecatrienal_RT5	INCHIKEY:QXMRYABYXKUWCX-ZQCKCTFASA-N	C 16H 26O	234.2	16.12	0.02
(10R)-1alpha,19,25-trihydroxy-10,19-dihydrovitamin D3 / (10R)-1alpha,19,25-trihydroxy-10,19-dihydrocholecalciferol_RT3	6.007087	5.465827	5.685007	6.370171	6.207833	6.551947	6.580002	7.459005			6.620723	6.691781	7.386585	6.700747		4.941309				7.659787	5.725883	6.610121	7.000155	6.78702	(10R)-1alpha,19,25-trihydroxy-10,19-dihydrovitamin D3 / (10R)-1alpha,19,25-trihydroxy-10,19-dihydrocholecalciferol_RT3	INCHIKEY:KKAALNBFVRKMCT-FYTDJJPNSA-N	C 27H 46O 4	434.3	11.58	0.41
Arginine_RT2	6.70704	7.289138											8.956346			7.164212									Arginine_RT2	INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N	C 6H 14N 4O 2	174.1	3.58	0.54
Muricatacin_RT2	7.980868	8.036794		7.147562		7.658439	7.426006	6.275912					7.045527		7.646839	6.689746	8.345197			6.883893	8.154251	7.77497		7.608279	Muricatacin_RT2	INCHIKEY:VFLQJBVJJLGBKM-UHFFFAOYSA-N	C 17H 32O 3	284.2	10.99	0.76
p-Hydroxyl-ethotoin_RT1	5.981753		7.121074	7.536375	7.042361	6.879045	8.145136	8.211311	7.79164	8.064938	8.252295	7.848382	7.135613	7.637379	7.742895	7.6975	8.081799	8.624883	8.476296	8.065405	7.900185	8.365582	8.282217	8.159994	p-Hydroxyl-ethotoin_RT1	HMDB:HMDB61174	C 11H 12N 2O 3	220.1	6.67	0
1-(sn-Glycero-3-phospho)-1D-myo-inositol _RT1	7.218645	7.417905	7.266243	8.076246	8.199533	7.344306	7.45858	7.62961	7.347106	8.190178	7.405685	7.355699	8.08138	7.262062	8.097267	8.002012	7.58207	7.797157	7.952457	7.907239	7.832999	7.981617	8.021624	7.864043	1-(sn-Glycero-3-phospho)-1D-myo-inositol _RT1	HMDB:HMDB11649	C 9H 19O 11P	334.1	1.02	0.19
NCGC00168946-02!5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one_RT5							5.597339		5.971222	5.449317						6.718257	7.632659		5.263319	3.956079		4.232031	5.63692		NCGC00168946-02!5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one_RT5	INCHIKEY:OFKKUHQXUNAUKP-FYVHZATOSA-N	C 28H 32O 15	608.2	9.03	0.14
Cluster of Patuletin 3-(6''-(E)-feruloylglucoside)							7.056791	7.093628	7.333357	7.542635	7.653815	7.098289							6.6131	6.131624	7.195093	7.259983	7.286546	7.845814	Cluster of Patuletin 3-(6''-(E)-feruloylglucoside)	INCHIKEY:ZULMKQMCPUKDTD-YSUZLIATSA-N	C 32H 30O 16	670.2	5.49	0
Patuletin 3-(6''-(E)-feruloylglucoside)							7.056791	7.093628	7.333357	7.542635	7.653815	7.098289							6.6131	6.131624	7.195093	7.259983	7.286546	7.845814	Patuletin 3-(6''-(E)-feruloylglucoside)	INCHIKEY:ZULMKQMCPUKDTD-YSUZLIATSA-N	C 32H 30O 16	670.2	5.49	0
Spinacetin 3-gentiobioside_RT1							6.995627	6.986335	7.188824	7.444746	7.574149	7.034332							6.547874	6.131624	7.086508	7.198079	7.172046	7.739598	Spinacetin 3-gentiobioside_RT1	HMDB:HMDB37469	C 29H 34O 18	670.2	5.49	0
lysoPC 16:1_RT2	7.508786	7.477204	7.449894	7.204688		7.32248	7.747698	7.759824	7.862298	7.714161	7.562056	7.448374	7.556952	7.608298	7.63376	7.406569	7.333466	7.10104	7.47669	7.767342	7.293249	7.636393	7.721279	7.515515	lysoPC 16:1_RT2	INCHIKEY:LFUDDCMNKWEORN-BHEQUEKGNA-N	C 24H 48NO 7P	493.3	12.19	0
2'-Hydroxy-5'-methoxybiochanin A_RT1	6.784919	7.356546	7.366081	6.897117	7.237838	6.725627	6.842042	6.983745	6.635168				7.287608	6.824919	6.976013	6.947619	6.357356	7.432272	6.709636	7.104562					2'-Hydroxy-5'-methoxybiochanin A_RT1	INCHIKEY:XTQFIPOLABHASM-UHFFFAOYSA-N	C 17H 14O 7	330.1	6.14	0
Methyl 2-benzoylbenzoate_RT2	6.882049	6.715368	6.532412	7.001493	7.54316	7.437478	7.091433	7.16203	6.735897	6.725251	7.32608	6.755935	6.814148	6.904012	6.805246	6.536887	6.786556	6.640836	7.25865	6.733611	6.282926	7.619936	7.47286	7.159179	Methyl 2-benzoylbenzoate_RT2	CASNO:606-28-0	C 15H 12O 3	240.1	14.23	0.02
12(13)Ep-9-KODE_RT2									7.74743	8.707254	8.016672	8.51454		8.973619			8.923664	8.95205			8.05076	8.453642	8.360254	8.151782	12(13)Ep-9-KODE_RT2	HMDB:HMDB13623	C 18H 30O 4	310.2	7.86	0.06
DG(15:1(9Z)/16:1(9Z)/0:0)[iso2]					5.350294		7.304375	7.914045	6.571279	7.015812		6.755046	5.567577	6.760366	5.321423		6.40078		8.00017	8.251188	8.283031	8.485064	8.697581	8.191877	DG(15:1(9Z)/16:1(9Z)/0:0)[iso2]	INCHIKEY:VVAPYZRKXVMHCS-YATGJRGOSA-N	C 34H 62O 5	550.5	15.95	0
PI 32:9	5.237378	5.661904	5.15202	5.116652	5.092814		6.496211	6.451807	6.36432	5.762479	6.658426	5.766747		5.207959	4.906724	4.964653		4.971334	6.247629	6.516732	6.354524	6.550279	6.411963	5.723184	PI 32:9	INCHIKEY:RUFNLWWVGKJCAV-LJVWWKOBSA-N	C 41H 61O 13P	792.4	10.75	0
Scutellarein 7-neohesperidoside_RT9	8.218229	8.082411		8.185242		8.276293	6.784116			4.503053			8.596729	8.097168				7.919007	8.25172	6.395262	5.375489				Scutellarein 7-neohesperidoside_RT9	INCHIKEY:CEGDSBAORURRFV-YRFHSESJSA-N	C 27H 30O 15	594.2	12.63	0.3
6,3',4'-Trimethoxyflavanone_RT4							7.202992			7.273787			7.064019					7.536069	7.598223	7.837103			4.680986	7.421062	6,3',4'-Trimethoxyflavanone_RT4	CASNO:263365-55-5	C 18H 18O 5	314.1	12.18	0.7
Cluster of Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside]_RT4							7.119317			7.230104		7.52457				6.222343			7.712714				7.593621	7.764556	Cluster of Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside]_RT4	HMDB:HMDB40535	C 45H 72O 17	884.5	12.13	0.22
Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside]_RT4							7.119317			7.230104		7.182939				6.222343			6.764641				7.096341	7.328141	Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside]_RT4	HMDB:HMDB40535	C 45H 72O 17	884.5	12.13	0.17
Dioscin_RT1							7.119317			6.984291		7.52457							7.703506				7.593621	7.764556	Dioscin_RT1	INCHIKEY:LDHFVSYQLJAAAR-VINCYGPASA-N	C 46H 76O 16	884.5	12.31	0.21
DL-2-hydroxy stearic acid_RT1	7.999943	6.092943	7.428096	7.041263	6.534938	7.66704	7.580181	7.870259	6.151736	6.416918	7.571204	5.665344	5.356978	5.998325	7.840178	6.507075	6.503377	6.576912	6.411795	8.031974	7.802131	7.618834	7.816169	6.135386	DL-2-hydroxy stearic acid_RT1	INCHIKEY:KIHBGTRZFAVZRV-UHFFFAOYSA-N	C 18H 36O 3	300.3	9.97	0.77
Pyridoxine_RT1	7.90219	7.940173	8.130672	7.664385	7.901145	7.741395	7.143848	6.425045	6.990222	6.79037	5.916489	6.241347	7.336869	7.328496	7.217422	6.835184			6.94392	7.221222	6.639661	6.844205	6.567794	5.102444	Pyridoxine_RT1	CASNO:65-23-6	C 8H 11NO 3	169.1	2.83	0
MG(16:1(9Z)/0:0/0:0)_RT7	7.356684	7.257493	6.57843	7.021747	7.199725	7.809316	8.176749		7.457462		6.840981		5.777249	7.505841		9.248206	6.306658	6.091329	4.187393	5.951698	4.965585		7.16735		MG(16:1(9Z)/0:0/0:0)_RT7	HMDB:HMDB11565	C 19H 36O 4	328.3	14.42	0.27
(1S,2S)-3-oxo-2-pentyl-cyclopentaneoctanoic acid_RT12		7.67926			7.247872				7.142492			7.700491	7.692032			8.846705							7.882554	7.784938	(1S,2S)-3-oxo-2-pentyl-cyclopentaneoctanoic acid_RT12	INCHIKEY:ITXGIRZCCUTEJX-HOTGVXAUSA-N	C 18H 32O 3	296.2	14.24	0.76
PyroGlu-Asp_RT1	6.880837			6.935555	8.564457		6.603321			7.183032		7.099223			7.224523	6.694042	7.207706		6.605686		7.411648	9.290556			PyroGlu-Asp_RT1	INCHIKEY:LQDZJEZNUDFDNE-UHFFFAOYSA-N	C 9H 12N 2O 6	244.1	1.49	0.84
NCGC00385785-01!(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT2	7.108778	7.123618	7.175801	7.434071	7.420856	7.160035			7.162787		6.9615		7.067577	7.087202	7.256973	6.93367	6.996767						6.566406		NCGC00385785-01!(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT2	INCHIKEY:YOVYWMDLYSJYPO-ANWIJZKESA-N	C 21H 24O 11	452.1	6.71	0
Kaempferol 7-methyl ether 3-(6-(E)-3,5-dimethoxy-4-hydroxycinnamoylglucosyl)-(1->2)-[rhamnosyl-(1->6)-glucoside]	7.540648	7.800931	7.760724	7.551045	7.835895	7.762492	5.728045	6.527097	5.019024	6.081143	6.356999	6.778022		7.74636	7.964175	7.861343	5.152992	7.814286	5.763766	6.764511	6.723842	7.495734	6.606461	6.634325	Kaempferol 7-methyl ether 3-(6-(E)-3,5-dimethoxy-4-hydroxycinnamoylglucosyl)-(1->2)-[rhamnosyl-(1->6)-glucoside]	INCHIKEY:HMWRFNIHECWLNB-YZQGMNDXSA-N	C 45H 52O 24	976.3	11.24	0.24
LysoPC(17:0)_RT1							7.917408	8.237228	8.001683	7.790941	7.671574	8.184003		7.348118	7.306778		6.968329		7.989965	7.97926	7.67478	8.151202	8.331133	8.083117	LysoPC(17:0)_RT1	HMDB:HMDB12108	C 25H 52NO 7P	509.3	13.35	0
PC(18:0/18:2(9Z,12Z))_RT2	6.911858	7.439339	5.546656	6.991104	7.142997	7.160704	8.654965		8.157142			7.079206		7.453012	7.058927	7.271709	6.978936	7.211221		7.243124		8.534204	8.435537	8.265031	PC(18:0/18:2(9Z,12Z))_RT2	HMDB:HMDB08039	C 44H 84NO 8P	785.6	14.87	0.12
dihydroquercetin_RT2	7.278179			7.351539	6.969124										7.05229	6.886974	6.87215								dihydroquercetin_RT2	INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N	C 15H 12O 7	304.1	5.97	0.34
lysoPC 18:3_RT4						7.897723		8.409751							7.972125					8.002533					lysoPC 18:3_RT4	INCHIKEY:WKQNRCYKYCKESD-MNFNQZGVNA-N	C 26H 48NO 7P	517.3	12.12	0.7
Cluster of Val-Tyr-Lys_RT4	6.986839	6.111889	7.242401		5.050179	6.302678	7.438741	7.42085	7.370401	7.414845	7.002789	6.51928				7.903808	7.246838	4.956874	7.069281	6.461498	6.953127	7.055835	6.99129	7.196778	Cluster of Val-Tyr-Lys_RT4	INCHIKEY:RLVTVHSDKHBFQP-UHFFFAOYSA-N	C 20H 32N 4O 5	408.2	15.95	0
Val-Tyr-Lys_RT4	6.986839	6.111889	7.242401		5.050179	6.302678	7.438741	7.42085	7.370401	7.414845	7.002789	6.51928				7.903808	7.246838	4.956874	7.069281	6.461498	6.953127	7.055835	6.99129	7.196778	Val-Tyr-Lys_RT4	INCHIKEY:RLVTVHSDKHBFQP-UHFFFAOYSA-N	C 20H 32N 4O 5	408.2	15.95	0
His-Pro-Arg_RT3	6.92612		7.216757			6.302678	7.420948	7.378916	7.334806	7.393271	7.002789					7.901808	7.243073		7.04694		6.872083	6.913502	6.985381	7.162128	His-Pro-Arg_RT3	INCHIKEY:SOYCWSKCUVDLMC-UHFFFAOYSA-N	C 17H 28N 8O 4	408.2	15.73	0.07
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT1	6.182132	6.562046	6.602869	6.529482	6.559641	6.927612	6.351033	4.821265	7.078189	5.410292			7.310953	6.78366	6.828092	7.559677			5.030437	6.78753	6.527279				26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT1	INCHIKEY:ZUWRWBTZIVBXBO-PYRFWCTISA-N	C 31H 50O 4	486.4	10.88	0.03
6-Hydroxygalangin_RT2	7.617352	6.603623	7.457337				7.356436	5.842951	6.133725	7.234669	7.047424	5.313367	6.936251	7.649024	8.101603	7.452291		7.368867	6.726698		7.215247	7.151041	5.158203	7.408433	6-Hydroxygalangin_RT2	INCHIKEY:SDILYIBSLKZODH-UHFFFAOYSA-N	C 15H 10O 6	286	6.77	0.12
Cluster of PI(17:0/17:2(9Z,12Z))	7.491229				8.314991		7.913398	7.840487	7.504522	7.296497	6.586078	6.986016		8.251227		8.12342	7.395063	7.785051	8.909593	8.59177	8.822103	8.833984	8.444241	8.222622	Cluster of PI(17:0/17:2(9Z,12Z))	INCHIKEY:VQSAUXJDHADFHG-HGFIONRRSA-N	C 43H 79O 13P	834.5	14.09	0.01
PI(17:0/17:2(9Z,12Z))	7.491229				8.314991		7.913398	7.840487	7.504522	7.296497	6.586078	6.986016		8.251227		8.12342	7.395063	7.785051	8.909593	8.59177	8.822103	8.833984	8.444241	8.222622	PI(17:0/17:2(9Z,12Z))	INCHIKEY:VQSAUXJDHADFHG-HGFIONRRSA-N	C 43H 79O 13P	834.5	14.09	0.01
DGDG 28:1	7.491229				8.070205		7.913398	7.840487	7.504522	7.220663	6.571204	6.919569		8.251227		8.091564	7.395063	7.785051	8.909593	8.59177	8.822103	8.833984	8.444241	8.222622	DGDG 28:1	INCHIKEY:RWRMWZXDCXENDS-XECVRPHTSA-N	C 43H 78O 15	834.5	14.1	0
Icariin_RT2		5.103416					6.596841	6.946879	7.346002	7.033062	6.889412	7.526649	6.717018	6.43985	7.052895	6.822645		4.70673	7.04953	7.102357	7.288581	7.218024	6.890788	6.911157	Icariin_RT2	CASNO:489-32-7	C 33H 40O 15	676.2	12.67	0
Methyl 2E,4Z-hexadecadienoate_RT4	7.842633	7.402348	7.68595	7.719281	7.671472	7.68213	7.301658	7.236673	7.708409	7.701439	6.880508	7.052328	7.177091	7.767452	7.583978	7.654347	7.26601	8.005524	7.083647	7.805975	7.679102	7.28063	7.264552	6.978116	Methyl 2E,4Z-hexadecadienoate_RT4	HMDB:HMDB31050	C 17H 30O 2	266.2	10.71	0.31
12-OxoOME(9Z)_RT15		7.264691			7.428419	7.627558						6.681725	6.842019	7.769235	7.538788		7.419546			7.608761					12-OxoOME(9Z)_RT15	INCHIKEY:QHEOVCWNVASAFS-XFXZXTDPSA-N	C 18H 32O 3	296.2	17.28	0.18
9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid_RT3					6.649701					7.494282	7.050252	7.775479								6.858409	7.547963	7.331356	7.47218	7.545635	9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid_RT3	INCHIKEY:KFINXCASWPGHEW-YQFBSDGMSA-N	C 18H 32O 5	328.2	9.39	0
7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside_RT3		5.744409			5.522011	6.187523	5.555092	4.78652	6.19929			4.637558					6.530827	6.986276	5.950358	6.188954	5.359231	6.097512	6.036487	6.077357	7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside_RT3	INCHIKEY:FBUPXHQDNXCVLC-XMUKAOGYSA-N	C 24H 26O 9	458.2	12.21	0.05
LysoPC(20:0)_RT2								8.344844	6.458671			6.84635				5.851932			7.141567	7.070967	6.731853	7.7836	7.81669	7.507656	LysoPC(20:0)_RT2	HMDB:HMDB10390	C 28H 58NO 7P	551.4	15.32	0
lysoPC 18:2_RT3		8.45575	8.870932	8.208001	8.689198	8.197435			10.03458				9.060513	8.916492		8.755195	8.66433								lysoPC 18:2_RT3	INCHIKEY:SPJFYYJXNPEZDW-UYZMMGOYNA-N	C 26H 50NO 7P	519.3	12.45	0.47
3-oxo-heneicosanoic acid_RT3				6.101573		6.639493	5.33211												6.251238	5.689642	5.661556	5.424603	5.72873	5.173753	3-oxo-heneicosanoic acid_RT3	INCHIKEY:HIOTZLCGSPKFPF-UHFFFAOYSA-N	C 21H 40O 3	340.3	13.6	0.01
Momordol_RT1	5.514306	5.479721	5.836436	5.415671	5.535897		7.310525	7.685551	7.438798	7.538338	7.388209	7.617309	5.406034		6.295506		5.382624	5.652789	7.394506	7.405173	7.209589	7.264669	7.273721	6.994916	Momordol_RT1	HMDB:HMDB29804	C 26H 48O 5	440.4	11.07	0
Hexacosanedioic acid_RT1			5.201975				7.800272	8.03513	7.790026	7.921238	7.549437	7.985229					6.573183	4.945294	7.75148	7.743291	7.499198	7.814013	7.846611	8.042458	Hexacosanedioic acid_RT1	INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N	C 26H 50O 4	426.4	11.28	0
PC 36:5_RT4													7.584363												PC 36:5_RT4	INCHIKEY:RJZVTWURGXSZIZ-QZBGZEQBNA-N	C 44H 78NO 8P	779.5	19.72	0.47
Juvenile hormone III_RT5	7.42717	8.081156	7.571378	7.189567	6.078688	6.88882	7.87109	7.693821	7.78954	7.970605	7.299226	7.900854		6.993189	7.101794	7.471238	7.285853	7.323344	6.668067	7.431151	7.634608	7.625919	7.244326	7.516214	Juvenile hormone III_RT5	INCHIKEY:QVJMXSGZTCGLHZ-HONBPKQLSA-N	C 16H 26O 3	266.2	16.06	0.02
Diethylhexyl adipate_RT11		7.141878	7.22398	7.448078	7.205132	7.019792				6.725263	6.645397		8.038707		7.131982		7.021766	7.013259				6.793207			Diethylhexyl adipate_RT11	HMDB:HMDB40270	C 22H 42O 4	370.3	19.54	0.08
Lucuminamide_RT1	6.091069	6.099927	6.456757	6.453606	6.987181	6.376548	6.479949	5.514911	5.667258	5.393894			6.420233	6.172025	6.242848	6.316674	6.281514	6.267326	5.344747	7.483901	4.793825				Lucuminamide_RT1	HMDB:HMDB31697	C 19H 27NO 11	445.2	6.34	0
Cluster of Ulexone B_RT11							5.0464	6.736032		5.873942		4.626423							5.039513	6.310606		5.670544			Cluster of Ulexone B_RT11	INCHIKEY:ACNNVOPYPNMOSB-UHFFFAOYSA-N	C 25H 22O 5	402.1	16.25	0.35
Ulexone B_RT11							5.0464	6.736032		5.873942		4.626423							5.039513	6.310606		5.670544			Ulexone B_RT11	INCHIKEY:ACNNVOPYPNMOSB-UHFFFAOYSA-N	C 25H 22O 5	402.1	16.25	0.35
Sulforidazine_RT10								6.736032												3.951565					Sulforidazine_RT10	HMDB:HMDB42015	C 21H 26N 2O 2S 2	402.1	16.4	0.48
2,6-Dimethoxy-4-propylphenol_RT2	8.437538	8.40557	8.604834	8.43927	8.466808	8.040931				8.355221			8.254787	8.418595	8.484558	8.189227	8.630753	8.58946	4.235936	4.816806		8.392262		8.086887	2,6-Dimethoxy-4-propylphenol_RT2	HMDB:HMDB36226	C 11H 16O 3	196.1	9.27	0
Cluster of [6]-Gingerdiol 4'-O-beta-D-glucopyranoside	6.872873	7.395542	7.356068	7.296195	6.773316	6.762139	6.30263		6.482201		5.696351	7.693144	7.080099	7.439662	6.817212	7.168708	7.360146	7.401888	6.435833	6.721825	6.27329	6.456225	6.308634	6.527217	Cluster of [6]-Gingerdiol 4'-O-beta-D-glucopyranoside	HMDB:HMDB36122	C 23H 38O 9	458.3	10.12	0.07
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside	6.872873	7.395542	7.356068	7.296195	6.773316	6.762139	6.30263		6.482201		5.696351	7.693144	7.080099	7.439662	6.817212	7.168708	7.360146	7.401888	6.435833	6.721825	6.27329	6.456225	6.308634	6.527217	[6]-Gingerdiol 4'-O-beta-D-glucopyranoside	HMDB:HMDB36122	C 23H 38O 9	458.3	10.12	0.07
Phe-His-Arg_RT1	6.872873	6.522223	6.728448	6.93898	6.773316	6.762139	6.30263		6.482201		5.696351	6.291867	7.080099	6.775872	6.817212	7.168708	6.965084	6.768328	6.435833	6.721825	6.27329	6.456225	6.308634	6.527217	Phe-His-Arg_RT1	INCHIKEY:SWCOXQLDICUYOL-UHFFFAOYSA-N	C 21H 30N 8O 4	458.2	10.24	0
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT5								9.568091	8.84254	9.271986	8.470791	8.72064		8.667883								9.216044		9.203035	1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT5	CASNO:130614-06-1	C 42H 80NO 8P	757.6	16.22	0.06
3-Hydroxyadipic acid 3,6-lactone_RT3	8.290961	6.950104	7.699845	7.235273	8.488756			7.488436	7.257907	7.41345	7.276344		7.732445		7.086236		7.242979	7.579347			7.367933				3-Hydroxyadipic acid 3,6-lactone_RT3	HMDB:HMDB29171	C 6H 8O 4	144	9.37	0.49
6Z,9Z-hexadecadienoic acid_RT2	7.551239	7.795169	7.736259	7.265493	7.342704	7.693945	7.111063	8.038929	6.994381	7.252493	6.519276	6.934407	6.843424	7.662216	7.913964	7.714707	7.786674	7.692521	7.287303	7.452693	8.029716	7.845967		6.958554	6Z,9Z-hexadecadienoic acid_RT2	INCHIKEY:JZJWNDAFHKZSNQ-NQLNTKRDSA-N	C 16H 28O 2	252.2	9.98	0.3
10-HpODE_RT18	8.242221	7.970352						8.338966	8.45582	8.218667			6.930389			7.582431	8.238291			8.325588				8.187819	10-HpODE_RT18	INCHIKEY:YONQBPOWOZLKHS-UEAALKJISA-N	C 18H 32O 4	312.2	15.74	0.61
Dinor-PGD2_RT3			6.905074	6.920678	7.244289	6.565095				6.899396	5.323508	7.40973	7.110971			7.39159	5.945466	6.059231	5.425034	5.97669	4.95543	6.656991	6.509389	6.74113	Dinor-PGD2_RT3	INCHIKEY:FZIZOWJGWYHKEL-BVWFDSDTSA-N	C 18H 28O 5	324.2	8.95	0.05
Lesquerolic acid_RT2	6.580029		6.756439				7.166531	7.102813	6.984456	6.501745		7.005242			6.444332	7.362539	7.140839			7.072429	6.808048			7.224648	Lesquerolic acid_RT2	INCHIKEY:OONXYOAWMIVMCI-KAMYIIQDSA-N	C 20H 38O 3	326.3	11.26	0.18
Glutamyl-Lysine_RT2	8.079155	8.131534	8.135749	8.022563	8.286743	8.175465	7.982987	8.319062	8.306175	8.160669	8.141581	8.391814	6.910419		8.039447	8.191044	7.874972	8.073206	8.586371	8.211546	8.098732	7.743511	7.861585	7.910045	Glutamyl-Lysine_RT2	HMDB:HMDB28824	C 11H 20N 3O 5	274.1	15.59	0.01
Linolenic acid_RT12			8.641763		8.488387					8.045191	7.628336				8.754845					7.808492	8.225843			7.933434	Linolenic acid_RT12	INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N	C 18H 30O 2	278.2	15.05	0.87
Glycyrin_RT5		5.071623	7.018331		6.683153	7.417349	7.486699	7.771258	7.489708	7.840075	7.744636	7.756577	5.376059	6.994893	7.036447	6.950614	7.25035	7.235442	8.038702	7.568341	7.599305	8.143147	7.878902	7.936976	Glycyrin_RT5	HMDB:HMDB33712	C 22H 22O 6	382.1	13.42	0.01
Cluster of 1,5-Diferuloylquinic acid	7.254476	7.514379	7.06036	7.252909	7.791374	6.941672	7.139439	7.054852	7.424749	7.277813	5.742402	6.925473	6.782003	6.783287	7.10382	7.268015	6.601192	6.320298	7.193697	7.331272	7.236554	7.031857	6.862243	6.058966	Cluster of 1,5-Diferuloylquinic acid	HMDB:HMDB41641	C 27H 28O 12	544.2	1.3	0.25
1,5-Diferuloylquinic acid	7.254476	7.514379	7.06036	7.252909	7.791374	6.941672	7.139439	7.054852	7.424749	7.277813	5.742402	6.925473	6.782003	6.783287	7.10382	7.268015	6.601192	6.320298	7.193697	7.331272	7.236554	7.031857	6.862243	6.058966	1,5-Diferuloylquinic acid	HMDB:HMDB41641	C 27H 28O 12	544.2	1.3	0.25
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan	7.180164	7.478122	6.962815	7.147957	7.721303		6.792791	6.485011	7.043783	6.55538		6.303489				7.038364			6.219597		6.69644	6.266401			(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan	HMDB:HMDB33422	C 30H 24O 10	544.1	1.24	0.04
Isotrichodermin_RT1	7.408628	7.113604	7.258839	7.710433	7.375744	7.040595	8.039847	7.881229	7.851101	7.748487	8.002258	6.678979	7.693102		7.712623	7.316886	7.961057	7.368029	7.312494	8.158633		8.119355	7.081635	7.17617	Isotrichodermin_RT1	HMDB:HMDB34738	C 17H 24O 4	292.2	9.29	0.84
9,12,13,TriHODE_RT4	6.983506	6.689999							7.401012				7.187409				7.632372					7.213813			9,12,13,TriHODE_RT4	INCHIKEY:MKYUCBXUUSZMQB-NMABCHCUSA-N	C 18H 32O 5	328.2	9.58	0.82
Linolenic acid_RT9						8.729766										8.688933				7.224919		6.394425			Linolenic acid_RT9	INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N	C 18H 30O 2	278.2	13.77	0.66
NCGC00381340-01!(5E)-heptadeca-5,16-diene-1,2,4-triol_RT7	5.819568	8.833374	5.990864	6.658974	6.806124	5.218667	7.465713		7.854367	7.645866	6.736773	7.132038	5.507179			6.782812	7.176292	4.9886	6.544038	6.903118	7.22913		7.165505	7.216954	NCGC00381340-01!(5E)-heptadeca-5,16-diene-1,2,4-triol_RT7	INCHIKEY:JFWVTGPGCLTDNM-OUKQBFOZSA-N	C 17H 32O 3	284.2	16.26	0.44
tetranor-PGDM	7.037869	7.147738	6.821646	5.087173	5.978123	5.24033	7.124109	6.48905	6.770616	7.200149	6.510739	7.066092	5.355669	6.537368	6.621666	6.977513	6.648577	6.760445	7.505969		7.67765	6.92523	6.661161	7.011381	tetranor-PGDM	INCHIKEY:VNJBSPJILLFAIC-BZPMIXESSA-N	C 16H 24O 7	328.2	15.99	0.15
Linolenic acid_RT14		8.125714		8.643151	8.795376	8.732483			8.341743	8.294611	7.839256	8.21101		8.412559		8.911995				8.089356	8.417509				Linolenic acid_RT14	INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N	C 18H 30O 2	278.2	15.19	0.11
9Z,11E,13E-Octadecatrienoic acid ethyl ester_RT5		6.501199					6.281327	7.826679		6.850863	6.443668	6.318184		6.432877	6.716285	6.522263			6.995103	7.279081	7.662406	6.373283	6.893136	6.942355	9Z,11E,13E-Octadecatrienoic acid ethyl ester_RT5	CASNO:42021-86-3	C 20H 34O 2	306.3	15.14	0.05
Cluster of 2,6,3',4'-Tetrahydroxy-2-benzylcoumaranone_RT10	8.497085	8.492972	8.523865	8.54395	8.567869	8.181493	7.913151	7.601031	7.810159	7.966997	7.117041	7.589193	8.393342	8.106406	8.485513	8.403982	8.363486	8.100822		7.932812	7.602235	7.00993	4.582505		Cluster of 2,6,3',4'-Tetrahydroxy-2-benzylcoumaranone_RT10	INCHIKEY:LCHNFNNYVOUXRN-UHFFFAOYSA-N	C 15H 12O 6	288.1	13.71	0.01
2,6,3',4'-Tetrahydroxy-2-benzylcoumaranone_RT10	8.497085	8.492972	8.523865	8.54395	8.567869	8.181493	7.913151	7.601031	7.810159	7.966997	7.117041	7.589193	8.393342	8.106406	8.485513	8.403982	8.363486	8.100822		7.932812	7.602235	7.00993	4.582505		2,6,3',4'-Tetrahydroxy-2-benzylcoumaranone_RT10	INCHIKEY:LCHNFNNYVOUXRN-UHFFFAOYSA-N	C 15H 12O 6	288.1	13.71	0.01
Eriodictyol_RT7	8.497085	8.492972	8.523865	8.54395	8.447399	8.181493	7.913151	7.601031	7.810159	7.966997	7.117041	7.589193	8.012903	8.106406	8.316934	8.403982	8.363486	8.100822		7.932812	7.602235	7.00993	4.582505		Eriodictyol_RT7	HMDB:HMDB05810	C 15H 12O 6	288.1	13.67	0.01
9,10,13-TriHOME_RT4			7.812733	6.886003	7.959868		8.148437	7.393751	7.853056	7.505811	7.13866		7.136338	8.609818	8.082662	8.101262	8.276347	7.717813	6.764179	6.468607	7.732507	8.07625		7.556693	9,10,13-TriHOME_RT4	HMDB:HMDB04710	C 18H 34O 5	330.2	10.95	0.26
Corchorifatty acid F_RT6	8.437514			6.708571			7.71406			8.020583			7.315596			6.828599	7.089646	6.631341	7.097987		8.107031	7.916235		7.659836	Corchorifatty acid F_RT6	HMDB:HMDB35919	C 18H 32O 5	328.2	10.87	0.91
Anthriscinol_RT3			5.94894		6.181106	8.14899	7.055448	7.155307	6.907928	7.361665	7.332206	7.438617	5.672652		4.94096	7.763094	5.364761		7.376225	7.241283	7.281198	7.360143	6.869168	7.065052	Anthriscinol_RT3	HMDB:HMDB41461	C 11H 12O 4	208.1	8.9	0.02
Starch acetate_RT2	4.339745	5.650937	6.489445	6.659575	6.053789	5.186418	6.817573	6.863836	6.926849	7.065328	6.51934	6.83553	6.79261	5.44241	6.974335		5.7648	5.853291	7.095629	6.58163	6.798286	6.816958	6.84517	6.89226	Starch acetate_RT2	HMDB:HMDB29891	C 12H 18O 9	306.1	9.9	0.04
Diethyl phthalate_RT2		9.625444	9.697088		9.49084			9.651798		9.697012	9.311378		9.369214	9.359712	9.510111	9.411116	9.54976	9.431356		9.788247	9.581223	9.531492	9.511526		Diethyl phthalate_RT2	CASNO:84-66-2	C 12H 14O 4	222.1	13.24	0.89
1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT4	5.849219	7.848218	7.726058	7.647758	5.517488	7.690905	6.144958	8.074455	6.014789	4.514729		5.769346	6.710227		6.034437		5.142521		6.361939	6.272713	6.195427	6.241665	6.043757	7.939032	1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT4	INCHIKEY:SQRUWMQAWMLKPR-RUHQBUNJSA-N	C 11H 18O 8	278.1	9.99	0.03
4,2'-Dihydroxy-3,4',6'-trimethoxychalcone_RT2	7.220606	6.889606	6.967837	7.112753	7.050653	6.904398	6.726419	7.433234	7.063866	7.830771	7.17064	7.438166	7.322255	7.66249	7.448432	7.012028	6.906229	6.893104		7.406698	7.291065	7.084694	6.99928	6.767068	4,2'-Dihydroxy-3,4',6'-trimethoxychalcone_RT2	CASNO:1013916-01-2	C 18H 18O 6	330.1	10.55	0.14
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT5				7.96395	8.27306	8.070518	8.049322			7.731287			7.846301	8.256748	8.399379	8.172645			8.875892	8.245905	8.074632			8.133645	5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT5	HMDB:HMDB30984	C 11H 18O 4	214.1	10.91	0.01
5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside)_RT1	6.252071	6.428201	7.52515	7.284992	7.670026	7.850571	5.733964						7.293191	5.848579	7.546013	5.911023	7.119481	6.354945							5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside)_RT1	INCHIKEY:NLRUTPIOMCJQKC-YXMIPKSVSA-N	C 24H 22O 13	518.1	5.57	0
2,6-Dimethyl-1,8-octanedioic acid_RT3		7.540992							6.959167	7.613961			6.852276		8.019528	7.776423	8.005756						7.801778		2,6-Dimethyl-1,8-octanedioic acid_RT3	INCHIKEY:YXTSFTNUPXGYDZ-UHFFFAOYSA-N	C 10H 18O 4	202.1	7.31	0.54
2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione		5.977353	6.496856	6.015845	6.45966	5.709997	7.635235	8.074717	7.772281	8.057593	7.680609	7.92401	7.984786	7.490646	7.829376	7.024448	6.425063	6.268375	7.9763	7.946383	7.951026	7.94528	7.989662	8.091139	2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione	HMDB:HMDB37323	C 24H 16O 9	448.1	1.38	0
2-O-Acetyl-trans-coutaric acid	7.293766	7.243089	7.276601	7.503639	7.362886	6.944883	7.531222	7.132678	7.341308	7.122151	6.533159	7.105175	7.186704	6.763023	8.038375	7.105007	7.171847	6.723122	7.249846	7.034286	6.624537				2-O-Acetyl-trans-coutaric acid	HMDB:HMDB34621	C 15H 14O 9	338.1	7.6	0.01
Cluster of Graecunin G_RT5			7.638326			6.039776	6.602148	7.453553	7.848336	6.625329	7.659399	6.696215	7.065163		8.03596	7.12334		5.87155	6.168378	7.043199	7.490833	7.736746			Cluster of Graecunin G_RT5	HMDB:HMDB39514	C 45H 72O 17	884.5	12.45	0.45
Graecunin G_RT5			7.638326			6.039776	6.602148	7.453553	7.848336	6.625329	7.659399	6.696215	7.065163		8.03596	7.12334		5.87155	6.168378	7.043199	7.490833	7.490995			Graecunin G_RT5	HMDB:HMDB39514	C 45H 72O 17	884.5	12.45	0.4
Dioscin_RT2			7.638326				6.602148	7.347311	7.848336		7.471481		7.065163					5.87155		7.043199	7.490833	7.736746			Dioscin_RT2	INCHIKEY:LDHFVSYQLJAAAR-VINCYGPASA-N	C 46H 76O 16	884.5	11.92	0.4
5(6)-Pentyl-1,4-dioxan-2-one_RT3	7.008238	6.750449	7.492653	7.686097	7.042166	7.550757	6.398329	6.516389	6.717404	6.726182	5.775378	5.927876	7.135976	7.179185	7.057918	7.204618	7.139336		6.350368	6.823275	6.754079	6.546311	6.331522	5.716149	5(6)-Pentyl-1,4-dioxan-2-one_RT3	HMDB:HMDB37146	C 18H 32O 6	344.2	10.64	0.05
MG(18:0/0:0/0:0)_RT4	7.428266	7.638036	7.451837	7.421982	7.196516	7.025821	7.641085	7.998447		7.822816	7.090405	7.603511	7.936968	7.685916	7.569653	7.432644	7.477248	7.660098	7.8158	7.853885	7.838458	7.82012	7.824582	8.069815	MG(18:0/0:0/0:0)_RT4	HMDB:HMDB11131	C 21H 42O 4	358.3	17.45	0.17
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)	5.538738	5.387275	6.263186	6.17504	6.130088	5.7623	7.206083	8.056999	7.033323	6.983872	6.805754	6.786992			6.211813	4.95283	5.951832	6.297861	6.953686	7.170534	6.33165	7.12741	8.127267	7.464407	(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)	HMDB:HMDB40993	C 26H 40O 6	448.3	11.25	0
3-hydroxy-hexadecanoic acid_RT3	8.709662					8.890991	7.804392		9.033552				7.783191	8.406544	8.750694		8.434299	8.886583	7.963058	7.418233		7.954066	8.419183		3-hydroxy-hexadecanoic acid_RT3	INCHIKEY:CBWALJHXHCJYTE-UHFFFAOYSA-N	C 16H 32O 3	272.2	10.73	0.63
Cluster of GlcCer(d16:2(4E,6E)/18:0(2OH))_RT2	6.939188	7.062847	6.732706				7.513507		5.300965							7.922744		7.996116			8.141018				Cluster of GlcCer(d16:2(4E,6E)/18:0(2OH))_RT2	INCHIKEY:XGTDYHSNHNKWKG-SAWQETFNSA-N	C 40H 75NO 9	713.5	16.06	0.09
GlcCer(d16:2(4E,6E)/18:0(2OH))_RT2	6.939188	7.062847	6.732706				7.513507		5.300965							7.821692		7.996116			8.141018				GlcCer(d16:2(4E,6E)/18:0(2OH))_RT2	INCHIKEY:XGTDYHSNHNKWKG-SAWQETFNSA-N	C 40H 75NO 9	713.5	16.06	0.09
PC(14:1(9Z)/P-18:1(9Z))_RT2	6.939188	7.062847														7.920979		7.996116			8.141018				PC(14:1(9Z)/P-18:1(9Z))_RT2	HMDB:HMDB07931	C 40H 76NO 7P	713.5	16.06	0.14
CerP 41:2_RT1			6.732706				7.513507		5.300965							5.530793									CerP 41:2_RT1	INCHIKEY:PNSOAPZLCLLIJS-AHTJCSRDSA-N	C 41H 80NO 6P	713.6	16.05	0.45
Licopyranocoumarin_RT5							4.94424	5.680766	5.771474	6.445158	6.292319	6.521536		4.57722					6.50887	5.80474	5.27631	6.395332	5.346436	6.601429	Licopyranocoumarin_RT5	HMDB:HMDB38874	C 21H 20O 7	384.1	13.24	0
12-HpOTrE_RT3			7.656094				8.24516	8.285073				7.390327	7.392273	7.428816		6.986359			8.281622		8.45206	7.619979			12-HpOTrE_RT3	INCHIKEY:FLJRXICXLUZYBE-SFDMDFOLSA-N	C 18H 30O 4	310.2	8.3	0.23
Cluster of GlcCer(d16:2(4E,6E)/24:0(2OH))_RT1	6.787401	6.892941		7.090229	7.088792		7.637194	6.885398	5.513361	6.367431					6.729262		6.714361	6.394245	6.237968	6.558231	7.940937	7.6754	7.755385	7.900374	Cluster of GlcCer(d16:2(4E,6E)/24:0(2OH))_RT1	INCHIKEY:AQVYAADESMMIQR-QSSMQLDISA-N	C 46H 87NO 9	797.6	15.7	0.12
GlcCer(d16:2(4E,6E)/24:0(2OH))_RT1	6.787401	6.892941		7.090229	7.088792		7.06218	6.885398	5.513361	6.367431					6.729262		6.714361	6.394245	6.237968	6.558231	7.940937	7.6754	7.755385	7.900374	GlcCer(d16:2(4E,6E)/24:0(2OH))_RT1	INCHIKEY:AQVYAADESMMIQR-QSSMQLDISA-N	C 46H 87NO 9	797.6	15.7	0.1
PC(22:2(13Z,16Z)/P-16:0)_RT1	6.787401	6.892941		7.090229	7.076863		7.502851	6.885398	5.513361	6.367431					6.729262		6.714361	6.394245	6.237968	6.558231	7.940937	7.618031	7.695645	7.748456	PC(22:2(13Z,16Z)/P-16:0)_RT1	HMDB:HMDB08619	C 46H 88NO 7P	797.6	15.75	0.14
N-(1-Deoxy-1-fructosyl)tyrosine_RT1			7.764731			7.56817		8.976175			6.072917			8.005728				7.329384	8.945374				6.517432	5.875892	N-(1-Deoxy-1-fructosyl)tyrosine_RT1	HMDB:HMDB37845	C 15H 21NO 8	343.1	1.2	0.98
30:5(15Z,18Z,21Z,24Z,27Z)_RT3	7.503065	6.65843	7.378142			7.083216	7.338992	7.146908					7.524633		8.338358	7.864122			7.091595		7.698811		6.944465		30:5(15Z,18Z,21Z,24Z,27Z)_RT3	INCHIKEY:WGXVWUXXHNEMLO-JLNKQSITSA-N	C 30H 50O 2	442.4	15.51	0.47
Herbacetin pentamethyl ether_RT4						6.854235	5.343558	6.954722	6.897277	7.854917		4.652438							4.552081	5.207067	4.605662	7.959292	5.717401	5.24577	Herbacetin pentamethyl ether_RT4	INCHIKEY:OJHAJXCULJNLPI-UHFFFAOYSA-N	C 20H 20O 7	372.1	10.18	0.1
Stearoylglycine_RT4	7.434353	6.783819	7.444993		7.226503	7.179171	6.832291	6.394649	7.500684	7.278931		5.322783		7.046105	7.108233	7.119556	8.012568	7.15208	7.518925	7.785334	7.595183	6.740002	6.483143	6.349782	Stearoylglycine_RT4	HMDB:HMDB13308	C 20H 39NO 3	341.3	15.67	0.2
Cluster of DG 25:0							6.645366	8.074765	6.738489	7.113228	7.092667	6.825532							8.022016	7.313276	7.559741	6.855656	6.72572	6.577768	Cluster of DG 25:0	INCHIKEY:LXYPEZGTVGICTR-CYLJNIGPNA-N	C 28H 54O 5	470.4	15.66	0
DG 25:0							6.645366	7.668761	6.738489	7.113228	7.092667	6.825532							7.702851	7.313276	7.559741	6.855656	6.72572	6.577768	DG 25:0	INCHIKEY:LXYPEZGTVGICTR-CYLJNIGPNA-N	C 28H 54O 5	470.4	15.66	0
N-Undecanoylglycine_RT1	7.93983	8.302313	8.418797	7.92205	7.787081	7.55293	7.664113	7.757843	7.567484	7.789219	7.597825	7.781851	7.558589	7.805232	7.991221	7.67099	8.489881	8.437488	8.142601	8.076103	7.932413	8.010801	7.644931	7.555388	N-Undecanoylglycine_RT1	HMDB:HMDB13286	C 13H 25NO 3	243.2	7.11	0.04
Oxalic acid dibutyl ester_RT10		8.563993					7.655408		7.638091	7.729675								7.357166			5.941179				Oxalic acid dibutyl ester_RT10	HMDB:HMDB40196	C 10H 18O 4	202.1	15.96	0.49
1-METHYLADENOSINE_RT2	7.410806	7.267999	7.066279	7.228009	7.289904	7.355191	6.836603	6.850117	6.849164	7.128846	6.885796	6.67041	6.963313	7.46814	7.243951	7.22268	7.993839	7.784006	7.161624	7.12675	7.216472	7.015972	7.02165	7.00778	1-METHYLADENOSINE_RT2	INCHIKEY:GFYLSDSUCHVORB-UHFFFAOYSA-N	C 11H 15N 5O 4	281.1	6.75	0
Ethanolamine Oleate_RT4		7.236631	6.986651	6.676019		7.173048	7.03552	8.166886	7.174751	5.047688	6.763031	7.603298	7.604263	6.692137	6.926908	6.607536			7.375284	6.73661	8.140884		8.585592	7.469057	Ethanolamine Oleate_RT4	HMDB:HMDB15638	C 20H 41NO 3	343.3	14.62	0.43
24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorvitamin D3 / 24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorcholecalciferol_RT3	5.868652	6.183219	5.945194	6.32013	6.728189	6.835138	5.552749	6.190003		5.10324		5.551283	7.020355	6.902377	6.870961	7.409319	7.15082	8.055186	5.964403	6.651031	6.609637	6.076461	5.969176	6.17069	24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorvitamin D3 / 24,25-epoxy-1alpha-hydroxy-23,23-dimethyl-26,27-dinorcholecalciferol_RT3	INCHIKEY:SFJYUNZVLXMJBD-GEAASLKWSA-N	C 27H 42O 3	414.3	10.76	0
7,3'-Dimethylorobol_RT3	6.649237	7.587124	6.744464	6.493146	6.309252	6.422882	6.422286	7.387402	6.480352	5.421319	6.055629		6.697896	6.44066	7.067706	5.900415	6.474198	5.936782	6.990348	8.269741	7.254592	6.439467	7.671556	6.322538	7,3'-Dimethylorobol_RT3	INCHIKEY:NMQZMHHAWZDJOJ-UHFFFAOYSA-N	C 17H 14O 6	314.1	13.94	0.01
10-Acetoxyoleuropein_RT3			7.880203					6.982265		7.092558	6.18986		7.070193						7.236194	7.558022	7.947608	6.577241	5.200814		10-Acetoxyoleuropein_RT3	HMDB:HMDB35216	C 27H 34O 15	598.2	7.9	0.1
Isovitexin_RT2			8.795107			8.374536		7.875268	8.283404		7.254531		8.145084	8.337519	8.651949		8.835274		7.761611		8.075987	8.49104	8.36924		Isovitexin_RT2	CASNO:38953-85-4	C 21H 20O 10	432.1	6.52	0.62
Anandamide (18:4, n-3)_RT1	7.875273	7.622109	8.110604	7.603276	7.864391	8.10416	7.161628	7.131893	7.267713	7.430447	6.88348	6.835908	7.647749	7.797409	7.902133	7.991279	8.118073	8.058191	7.465989	7.246664	7.277603	7.054642	6.048655	6.844196	Anandamide (18:4, n-3)_RT1	INCHIKEY:BSEHZAIYCIVZNE-LTKCOYKYSA-N	C 20H 33NO 2	319.3	10.74	0
(4E,8E,10E-d18:3)sphingosine_RT8	5.161393		6.998509				8.074045		7.947488	5.830935	7.538796	7.764021	5.89985		6.640256	7.532622			7.443032			7.733682	7.690412	8.08829	(4E,8E,10E-d18:3)sphingosine_RT8	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	16.07	0.11
Cluster of PG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))	6.135087	6.338761	6.600906	6.721286	6.56592	5.862706	4.942904	6.921955				6.615294	7.498596	7.217871	7.240419	6.554418	5.485598	5.453896		5.591808	6.228395		5.580543		Cluster of PG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))	INCHIKEY:VVENQRSMZHUYQS-QVLOXFTCSA-N	C 42H 69O 10P	764.5	13.92	0.03
PG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))	6.135087	6.338761	6.600906	6.721286	6.56592	5.862706	4.942904	6.921955				6.615294	7.498596	7.217871	7.240419	6.554418	5.485598	5.453896		5.591808	6.228395		5.580543		PG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))	INCHIKEY:VVENQRSMZHUYQS-QVLOXFTCSA-N	C 42H 69O 10P	764.5	13.92	0.03
SQDG 30:1	6.135087	6.338761	6.600906	6.721286	6.56592	5.862706						6.615294	7.498596	7.217871	7.240419	6.554418	5.485598	5.453896							SQDG 30:1	INCHIKEY:CBJYZMPGPNWECT-RVZLOTMXSA-N	C 39H 72O 12S	764.5	14.09	0
28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside							4.942904	6.765739												5.563166	5.96388		5.580543		28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside	HMDB:HMDB37643	C 41H 64O 13	764.4	13.75	0.26
Dioctyl phthalate_RT3																								10.30928	Dioctyl phthalate_RT3	CASNO:117-84-0	C 24H 38O 4	390.3	16.1	0.47
ent-8-deoxy-J2-IsoP_RT3		7.452651	7.600878		7.281693	7.46715	7.252035	7.091805	7.399364	7.736829	7.229787	7.272314	5.007213	7.636011	7.76653	7.632693	7.745531	7.715936	7.667229	6.107652		7.433765			ent-8-deoxy-J2-IsoP_RT3	INCHIKEY:JTSWNPYSJJAOQQ-BEJNIAJHSA-N	C 20H 28O 3	316.2	13.31	0.51
2-Keto-3-deoxyoctonic acid_RT1	8.173632	7.9648	8.12414	7.964849	8.161173	7.979015	7.628591	7.851399	7.430442	7.614048	7.339637	7.456046	7.498176	8.199926	7.746602	7.76128	8.168962	8.236868	8.016172	7.373244	7.311941	7.397504	7.291243	7.209433	2-Keto-3-deoxyoctonic acid_RT1	CASNO:1069-03-0	C 8H 14O 8	238.1	1.13	0
Cluster of 2,3,4,5-tetranor-thromboxane B1_RT2	7.353985	7.122352	6.851195	6.237571	5.895799	6.790901	7.427801	7.438603	6.990839	7.661939	6.953442	7.497807		5.482815	6.776573	7.355971	7.180914	6.8682	7.705621	7.456133	7.420081	7.642414	7.530133	7.401885	Cluster of 2,3,4,5-tetranor-thromboxane B1_RT2	INCHIKEY:AXWSHCHWXXNNKN-GIGVETMCSA-N	C 16H 28O 6	316.2	16.26	0
2,3,4,5-tetranor-thromboxane B1_RT2	7.353985	7.122352	6.851195	6.237571	5.895799	6.790901	7.427801	7.438603	6.990839	7.661721	6.933477	7.47979		5.482815	6.776573	7.355971	7.177792	6.8682	7.705621	7.456133	7.420081	7.623838	7.35843	7.298084	2,3,4,5-tetranor-thromboxane B1_RT2	INCHIKEY:AXWSHCHWXXNNKN-GIGVETMCSA-N	C 16H 28O 6	316.2	16.26	0
Ala-Ala-Arg_RT2	7.353985	7.079581	6.849333	6.237571	5.895799	6.790901	7.411371	7.398385	6.977671	7.539802	6.521369	7.307388			6.775428	7.349412	7.157432	6.844756	7.705621	7.456133	7.336461	7.596917	7.473678	7.265288	Ala-Ala-Arg_RT2	INCHIKEY:HHGYNJRJIINWAK-UHFFFAOYSA-N	C 12H 24N 6O 4	316.2	16.04	0
Ala-Ala-Arg_RT3		6.0945	4.482402				5.997472	6.38529	5.466019	7.051363	6.752944	7.047994		5.482815	4.197085	5.531761	5.902171	5.588792			6.663466	6.640064	6.616127	6.833032	Ala-Ala-Arg_RT3	INCHIKEY:HHGYNJRJIINWAK-UHFFFAOYSA-N	C 12H 24N 6O 4	316.2	16.33	0
Cluster of 2-Dodecylbenzenesulfonic acid_RT2	6.333694	6.242284	5.913112	6.588905	7.155866	6.306095	6.44825	7.043844	5.135115	5.7353		6.651499	6.353247	8.337373	6.265875	6.356379	7.507191	6.634733	8.408735	5.231775	6.611354	6.722708	6.499562	8.663602	Cluster of 2-Dodecylbenzenesulfonic acid_RT2	HMDB:HMDB31031	C 18H 30O 3S	326.2	10.92	0.6
2-Dodecylbenzenesulfonic acid_RT2	6.333694	6.028731	5.680637	5.599907	5.811129	6.306095	5.274219	5.06675		4.3926			5.936744	8.337373	5.758042	6.320805	7.501729	6.584479	8.399436	5.231775	5.366473	5.666884	5.685738	8.657898	2-Dodecylbenzenesulfonic acid_RT2	HMDB:HMDB31031	C 18H 30O 3S	326.2	10.92	0.08
Etymemazine_RT1	6.333694	6.242284	5.913112	5.599907	7.155866	6.306095	6.44825	7.043844	5.135115	5.7353		6.651499	6.353247	6.201011	6.265875	6.320805	7.122839	6.584479	6.874046	5.231775	6.611354	6.722708	6.499562	6.779128	Etymemazine_RT1	CASNO:523-54-6	C 20H 26N 2S	326.2	10.98	0.73
Hydroquinidine_RT2														8.334188					8.395867					8.657898	Hydroquinidine_RT2	CASNO:1435-55-8	C 20H 26N 2O 2	326.2	10.84	0.63
Cyclopentasiloxane, decamethyl-_RT3			5.212314	9.58709			6.875979	6.673585	6.34664	6.431254	7.036477	9.6069	5.364009						6.645428	6.703582	6.272104	9.820924	5.564751	6.165465	Cyclopentasiloxane, decamethyl-_RT3	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	2.61	0.17
(1R,2R)-3-oxo-2-pentyl-cyclopentanebutanoic acid_RT2	8.161198	8.106562	8.055942	7.649858	7.741439	8.264207	6.874225	7.050856	6.391923	7.595336	6.144604	6.88626	6.874061	6.783085	7.544545	7.882251	8.019054	8.159559	6.582698	7.240832	7.254253	6.868712	6.95541	6.632847	(1R,2R)-3-oxo-2-pentyl-cyclopentanebutanoic acid_RT2	INCHIKEY:MQWNXLZVXAQZES-VXGBXAGGSA-N	C 14H 24O 3	240.2	10.36	0
Ursodeoxycholic acid_RT4	6.586999	6.549081	6.655958	6.451485	6.350058	6.450184	7.657524	6.94775	6.933373	6.958429	6.818497	7.178144	6.384515	5.137472	6.3222	6.463382	6.670435	6.926682	7.518984	7.166298	6.922235	7.148451	7.278105	7.678057	Ursodeoxycholic acid_RT4	CASNO:128-13-2	C 24H 40O 4	392.3	9.12	0
3,5-Dihydroxybenzoic acid_RT4	6.54492		6.509079							6.87982		6.661278			6.503377		6.305552				6.460413		6.384322	6.457531	3,5-Dihydroxybenzoic acid_RT4	HMDB:HMDB13677	C 7H 6O 4	154	6.23	0.28
o-Tyrosine_RT1										7.046788							7.637682	7.640969	7.883353	6.593045		7.700112			o-Tyrosine_RT1	HMDB:HMDB06050	C 9H 11NO 3	181.1	1.52	0.29
4-(Butoxymethyl)-2-methoxyphenol_RT11			8.479187				7.330593	7.432991	7.2843	7.134212										7.128575	7.431307	7.117741		6.897326	4-(Butoxymethyl)-2-methoxyphenol_RT11	HMDB:HMDB37642	C 12H 18O 3	210.1	15.99	0.28
Tyramine glucuronide							5.009177	4.753432				4.593254							4.833344	7.18808		4.552925			Tyramine glucuronide	HMDB:HMDB10328	C 14H 19NO 7	313.1	6.45	0.23
NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol_RT6							6.860722	7.44237	5.709553	7.286265	7.362954	7.270988	5.952171						7.192478	7.268399	7.016523	7.256684	6.96542	7.084573	NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol_RT6	INCHIKEY:YNEMPXKRLPZFAX-UHFFFAOYSA-N	C 20H 18O 5	338.1	12.62	0
Brosimacutin A_RT4	6.849628	6.54029	6.673126	6.698038	7.17478	6.819786	7.201109	7.01465	7.155597	7.44421	7.014505	7.347416	6.350881	7.011607	7.064755	6.727871	6.280556	6.537407	7.190342	6.969174	7.258672	7.038186	6.836343	6.878061	Brosimacutin A_RT4	INCHIKEY:MCDSHLATEYMKDN-ZENAZSQFSA-N	C 20H 22O 6	358.1	11.16	0.01
CPA(16:0/0:0)_RT3	6.609636	6.830929	7.61973	6.821037	7.113735	6.921993	7.371623	7.391931	7.531961	7.485028	6.526773	7.331336	6.770708	7.143266	7.321184	7.018897	6.276178	6.754548	7.666016	7.374369	7.420225	7.539932	7.663733	7.719003	CPA(16:0/0:0)_RT3	HMDB:HMDB07003	C 19H 37O 6P	392.2	11.33	0.04
Hericenone H_RT2	6.718661	7.265377	7.48213	7.046733	7.344348	7.262808							7.103995	7.357308	7.449721	7.426058	7.28613	7.301302							Hericenone H_RT2	HMDB:HMDB39595	C 37H 54O 6	594.4	11.45	0
Ascladiol_RT2		7.253119	7.501458	7.407295	7.38997	7.088964	7.696547	7.719389	7.790068	7.653083	7.664648	7.691878	7.998805	7.275923	7.43575	5.974394	7.272266	5.543903	7.512197	8.050344	7.600275	6.951879	7.373845	7.581256	Ascladiol_RT2	HMDB:HMDB29610	C 7H 8O 4	156	2.96	0.05
Loganin_RT1	6.493253	7.139531	7.292741	7.223862	7.211176	6.670799	7.173417	7.206982	7.100387	7.001683	7.140876	7.239171	7.074188	6.222869	7.556377	6.790879	6.944747	7.307881	8.066265	7.252192	7.220351	7.362391	7.979587	7.10139	Loganin_RT1	CASNO:18524-94-2	C 17H 26O 10	390.2	6.56	0.51
(Z)-Resveratrol 3,4'-diglucoside_RT2	6.833874		6.778971				6.763034	6.757224				6.923119			6.788188	6.969393	7.020981	6.718106	6.998298	6.695022		6.711197			(Z)-Resveratrol 3,4'-diglucoside_RT2	HMDB:HMDB39910	C 26H 32O 13	552.2	8.32	0.26
BIBR-1048 (Dabigatran)_RT1	7.558692				7.186075				6.673553	6.814589	6.735847	7.888085										6.846037	6.947448		BIBR-1048 (Dabigatran)_RT1	INCHIKEY:KSGXQBZTULBEEQ-UHFFFAOYSA-N	C 34H 41N 7O 5	627.3	9.33	0.26
NCGC00178573-02!2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one							6.621201	6.873046	6.706139	7.292023	7.159177	7.283034			5.819078		5.28878	5.513484	7.479368	7.20571	6.855197	7.812277	7.285818	7.343662	NCGC00178573-02!2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one	INCHIKEY:HEURTYMJWQPWNN-UHFFFAOYSA-N	C 16H 20O 5	292.1	12.83	0
5-HOME(2)_RT16	6.282325	6.361968	5.864557	6.892179	6.366211	5.813197	6.961867	7.25087	7.198792	6.878028		6.924529		4.587914	6.177315	7.012895	6.723086	6.85787	6.89186	7.098368	6.843542	6.775221	6.849404	7.113592	5-HOME(2)_RT16	INCHIKEY:VXSVRGKQXAZESE-DTQAZKPQSA-N	C 18H 34O 3	298.3	20.81	0.03
Alpha-Muricholic acid_RT1	6.446115	6.750851	6.62745	6.752279	6.746809	5.722081	7.043812	6.994967	6.772405	6.964283	6.734636	6.95302	6.866951	6.537209	6.652792	6.471935	6.846426	6.891688	7.040602	7.093157	7.164178	7.115219	7.115747	6.971621	Alpha-Muricholic acid_RT1	HMDB:HMDB00506	C 24H 40O 5	408.3	7.9	0.05
NCGC00385640-01!5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one_RT3	7.316348			7.705879	7.397711	7.596915							7.337387	7.326014	7.608492	6.982896	7.299514	7.53823							NCGC00385640-01!5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one_RT3	INCHIKEY:QVXXLWMUTXHCGR-XBRZVJLKSA-N	C 30H 36O 16	652.2	9.73	0
Diisodecyl phthalate_RT2	8.760599	8.60822	8.652998				8.731227	8.840401		8.874335	9.95499	8.714711	8.619663	8.679509	8.781832	8.61511	8.733392	8.884368	8.839813	9.541325	8.845455	8.836115		8.67463	Diisodecyl phthalate_RT2	CASNO:26761-40-0	C 28H 46O 4	446.3	16.12	0.08
Soyasapogenol F_RT2			6.867924						5.68941				6.476577	5.944511	6.633407					6.654978	5.972619				Soyasapogenol F_RT2	HMDB:HMDB39212	C 30H 50O 3	458.4	12.59	0.06
Cluster of DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)_RT3			6.316243		6.87898	6.388468	7.602638	7.880717	7.266803	6.972713		6.775904	7.195945	7.692336	7.211608	6.8132	7.214872	6.798212	7.866896	8.303733	8.288619	8.454931	8.667157	8.376586	Cluster of DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)_RT3	HMDB:HMDB07329	C 36H 62O 5	574.5	15.47	0
DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)_RT3			6.316243		6.87898	6.388468	7.602638	7.880717	7.266803	6.972713		6.775904	7.195945	7.692336	7.211608	6.8132	7.214872	6.798212	7.866896	8.303733	8.288619	8.454931	8.667157	8.376586	DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)_RT3	HMDB:HMDB07329	C 36H 62O 5	574.5	15.47	0
Dihydroxyneurosporene/ OH-Chloroxanthin_RT2			6.302643		6.87898	6.388468	7.587275	7.851099	7.259187	6.970245		6.775904	7.195945	7.650018	7.208045	6.793924	7.077486	6.706231	7.800105	8.238007	8.288619	8.389008	8.667157	8.336925	Dihydroxyneurosporene/ OH-Chloroxanthin_RT2	INCHIKEY:YBUVIHJIZVAODP-ZDVIUYNHSA-N	C 40H 62O 2	574.5	15.32	0
3,5-Dicaffeoyl-4-succinoylquinic acid_RT1	7.756213	7.579638	7.682083	7.525866	5.945951	7.809385	7.42815	6.597171	6.855797	6.657635	5.180807	5.317088	8.050903	8.213617	8.086147	7.907495	8.072639	8.001552	6.702459	6.889622	6.970562	7.049255	6.782546	4.895982	3,5-Dicaffeoyl-4-succinoylquinic acid_RT1	HMDB:HMDB29903	C 29H 28O 15	616.1	5.46	0
5(6)-Pentyl-1,4-dioxan-2-one_RT1	8.027875	7.509304	7.856937	7.794205	7.973009	7.355897	7.159171	6.460147	7.065364		5.687311		7.807153	7.586462	7.820772	7.844859	8.154949	7.824761	7.007227	6.325226	7.466988	7.661495	7.529296	6.426923	5(6)-Pentyl-1,4-dioxan-2-one_RT1	HMDB:HMDB37146	C 18H 32O 6	344.2	7.42	0
SUCCINATE_RT1	7.960163	8.053324	8.045856	8.391214	8.496686	7.81852	8.763667	8.635852	8.414104	8.675384	7.844155	8.592346	8.278013	7.79178	7.95892	8.097483	8.537574	8.071177	8.66915	8.948978	8.660526	8.859998	8.57334	8.680504	SUCCINATE_RT1	INCHIKEY:KDYFGRWQOYBRFD-UHFFFAOYSA-N	C 4H 6O 4	118	1.18	0.01
7-undecenoic acid_RT5	8.907598	8.982644	9.053122	8.974871	9.0216							7.231139	7.489383	8.895516	9.032404		7.11813	9.048059							7-undecenoic acid_RT5	INCHIKEY:NNARBTBSQBNUGJ-SNAWJCMRSA-N	C 11H 20O 2	184.1	11.06	0
Palmitoleic acid_RT2	9.145473	9.119999	9.190969	8.88027	8.882177	9.112495	8.624158	8.484629	8.792451	8.646818	8.079125	8.472741	8.467946	8.780461		9.162253	9.001141	9.104023	8.409921	8.929827	8.949229	8.48678	8.520266	8.412681	Palmitoleic acid_RT2	HMDB:HMDB03229	C 16H 30O 2	254.2	10.57	0
2-HoTrE_RT10		7.611937	7.342607		7.833438		6.662095	8.263837	8.01244			8.35861	7.284341	8.876797	8.288209		8.712008		8.423946	8.29395	8.424037	8.38416	8.670908		2-HoTrE_RT10	INCHIKEY:JQXGCBKGIBTCHY-PDBXOOCHSA-N	C 18H 30O 3	294.2	11.07	0.44
MLS002154025-01!Iocetamic acid16034-77-8_RT3					7.223876					7.665875					7.921683		6.766345	7.690012			6.824965			8.054762	MLS002154025-01!Iocetamic acid16034-77-8_RT3	INCHIKEY:GSVQIUGOUKJHRC-UHFFFAOYSA-N	C 12H 13I 3N 2O 3	613.8	9.93	0.85
MLS002207177-01!Quercitrin hydrate208-322-5_RT3	7.399815	7.139133	7.388585	7.873583	7.906888	6.987478	6.693083	6.564705		4.933565			6.883849	6.485449	7.756523	7.942307	6.301927	5.799334	6.767846	6.34547	5.226477		4.962095		MLS002207177-01!Quercitrin hydrate208-322-5_RT3	INCHIKEY:UGZLJOKGLBVBHF-QIANSEOYSA-N	C 21H 22O 12	466.1	6.13	0
9,10,16-trihydroxy palmitic acid_RT1	7.46979	7.469193	7.400428	7.308563	7.396348	7.490733	7.063109	7.064188	7.55157	7.458066	6.789398	7.256917	7.038563	7.194146	7.21781	7.300369	7.49572	7.454519	7.295823	7.212769	7.383224	7.314337	7.309934	7.815534	9,10,16-trihydroxy palmitic acid_RT1	INCHIKEY:MEHUJCGAYMDLEL-UHFFFAOYSA-N	C 16H 32O 5	304.2	11.14	0.32
rhodexin A_RT2	8.443883	8.668364	8.711045	8.525611	8.722826	8.334421	7.742888	8.008389		7.598283	7.46178	7.350544	8.574745	8.311647	8.502751	8.467331	7.888579	8.006965	7.87324	8.08216	7.934596	7.051173	7.585866	7.021743	rhodexin A_RT2	INCHIKEY:HFMLTKBZNAPPNY-CEKKCSHUSA-N	C 29H 44O 9	536.3	12.9	0
Cluster of 10-Hydroxyloganin_RT1	7.228401	7.260266	7.645193	7.398628	7.471577	7.244132	7.236742	7.05872	6.87901	7.056137	7.134812	7.136137	7.322297	7.104002	7.617582	6.641859	6.893785	7.014849	7.397184	6.925968	6.746709	7.017663	7.045331	7.076684	Cluster of 10-Hydroxyloganin_RT1	INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N	C 17H 26O 11	406.1	5.88	0.04
10-Hydroxyloganin_RT1	7.228401	7.260266	7.645193	7.398628	7.471577	7.244132	7.07055	6.984108	6.703952	7.056137	7.086249	7.114509	7.322297	7.104002	7.617582	6.641859	6.893785	7.014849	7.310814	6.896056	6.740028	6.991848	7.038441	7.065475	10-Hydroxyloganin_RT1	INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N	C 17H 26O 11	406.1	5.88	0.01
omega-Salicoyisalicin							6.739117	6.25697	6.399816		6.159272	5.822599							6.653294	5.74916	4.93046	5.778908	5.242342	5.482864	omega-Salicoyisalicin	HMDB:HMDB31423	C 20H 22O 9	406.1	6.49	0
Cluster of 3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin_RT1	7.367163	7.132582	7.340714	7.198331	7.172348	7.154711	7.488222	7.493756	7.215518	7.263468	6.996749	7.295163		7.138623	7.234013	6.679738	6.821405	7.09077	6.776173	6.072206	7.074115	6.73681	7.09606	7.649083	Cluster of 3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin_RT1	CASNO:720674-12-4	C 19H 18O 4	310.1	9.19	0.25
3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin_RT1	7.232874	7.132582	7.340714	7.198331	7.172348	7.154711	7.488222	7.493756	7.215518	7.263468	6.996749	7.295163		7.138623	7.234013	6.679738	6.821405	7.09077	6.776173	6.072206	7.074115	6.73681	7.09606	7.649083	3-(3,4-Dimethoxyphenyl)-4,6-dimethylcoumarin_RT1	CASNO:720674-12-4	C 19H 18O 4	310.1	9.19	0.27
.alpha.-L-Glu-L-Tyr_RT1	7.099868	6.017874	6.968756	6.562566	6.568709	7.154711	6.526149	6.327112	6.444019	6.912777	6.521357	6.779008		5.605803	6.696729	6.679738	4.298123	4.737672	6.512931	6.072206	6.364715	6.500266	4.922919	6.05769	.alpha.-L-Glu-L-Tyr_RT1	CASNO:3422-39-7	C 14H 18N 2O 6	310.1	8.97	0.14
lysoPC 18:3_RT5	7.929477	8.059309	8.311396	7.474345			8.128159		8.248549	8.108395	7.90211		8.394908	8.277554	8.237683	7.673495	7.296157	7.072187	8.072792	7.552725	7.878547	7.761643			lysoPC 18:3_RT5	INCHIKEY:WKQNRCYKYCKESD-MNFNQZGVNA-N	C 26H 48NO 7P	517.3	12.13	0.05
PE 40:7		6.531584	6.49012					6.985868					6.740104		6.332556				4.900091	6.208533		6.4062			PE 40:7	INCHIKEY:BOKUGUNGXBFCNH-BENOHCLDNA-N	C 45H 76NO 8P	789.5	14.8	0.39
Cluster of Phosphatidylethanolamine 20:3-20:4_RT1							6.04121	6.985868	5.014705										6.156372	6.206109	6.291837	6.892518	6.785732	6.454922	Cluster of Phosphatidylethanolamine 20:3-20:4_RT1	INCHIKEY:KOORSVXMLRAPQP-YWHZSVKVSA-N	C 45H 76NO 8P	789.5	14.65	0
Phosphatidylethanolamine 20:3-20:4_RT1							6.04121	6.985868	5.014705										6.156372	6.206109	6.291837	6.892518	6.275742	6.454922	Phosphatidylethanolamine 20:3-20:4_RT1	INCHIKEY:KOORSVXMLRAPQP-YWHZSVKVSA-N	C 45H 76NO 8P	789.5	14.65	0
DGTS 39:10_RT1																				6.206109			6.625188		DGTS 39:10_RT1	INCHIKEY:HCJJIQPXBDZZPR-UUUZNSOFSA-N	C 49H 75NO 7	789.6	14.93	0.53
3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid _RT3		6.348896	5.621109	6.278559	8.340881	6.263295	5.972238	5.11339	5.656525	5.933007	8.125442	5.96895	5.644935	6.108591	5.759991		5.880535	5.442557	5.524929	6.094367	6.032462	8.618645	5.711938	8.341097	3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid _RT3	INCHIKEY:DCSNNHVJJADJBX-JKHSSWLHSA-N	C 12H 18O 4	226.1	11.08	0.09
Erinacine P			5.786435					5.341299	8.004414								7.248005	6.322372		5.273163					Erinacine P	HMDB:HMDB36313	C 27H 40O 8	492.3	13.84	0.23
3-hydroxy-cis,cis-muconic acid_RT1		5.086682	6.31064	6.522625	6.51937	4.886087	5.12114	7.064224		7.60428		7.296663	6.725548	6.016844	6.292568	5.913848	6.462723	6.356437	7.090328	7.502019		7.434042	4.935519	6.9359	3-hydroxy-cis,cis-muconic acid_RT1	INCHIKEY:DLKZGMNZEDNHKO-BXTBVDPRSA-N	C 6H 6O 5	158	1.14	0.87
N-(1-Deoxy-1-fructosyl)glycine_RT1	8.004487	7.84206	8.039947	7.875019	8.037747	7.860911	7.355126	7.165545	7.242787	7.502589	7.309631	7.215555	7.726866	7.827765	7.744715	7.707905	8.017827	7.890784	7.440805	7.325607	7.296885	7.595793	7.285365	7.102855	N-(1-Deoxy-1-fructosyl)glycine_RT1	HMDB:HMDB37848	C 8H 15NO 7	237.1	1.03	0
6''-Malonylgenistin_RT4		7.984231	7.296092		7.669851	7.546076											7.897429	6.86672							6''-Malonylgenistin_RT4	HMDB:HMDB29529	C 24H 22O 13	518.1	7.45	0.11
Dibutyl phthalate_RT10								9.740595	9.520794			9.587868					9.653448				9.840717				Dibutyl phthalate_RT10	CASNO:84-74-2	C 16H 22O 4	278.2	25.38	0.5
lysoPC 17:1		7.235691	7.879858	7.035123	7.316635	7.25665	7.549126	7.977756	7.929414	7.364058	7.170212	7.25467	7.3029	7.473195	7.456401	7.527327	7.007761	6.771533	7.343319	7.421274	7.129448	7.330856	7.381477	7.117726	lysoPC 17:1	INCHIKEY:LPMGFNAQZPADDZ-UXBMOYMKNA-N	C 25H 50NO 7P	507.3	12.58	0.24
DHAP(10:0)_RT1	7.361237	7.460681	7.379298	7.310229	7.544962	7.362505	7.987481	8.033722	7.898736	7.874035	7.874502	7.81657	7.320383	7.249079	7.415991	7.346215	7.50258	7.821296	7.968947	7.789325	7.687799	7.928555	7.756513	7.88365	DHAP(10:0)_RT1	HMDB:HMDB11675	C 13H 25O 7P	324.1	7.55	0
NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT7						8.638826													7.210391	6.199116	5.495002				NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT7	INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N	C 23H 24O 12	492.1	13.4	0.27
9-hydroxy-12-oxo-10-octadecenoic acid_RT3		7.798987	8.03679		8.318075	8.180676	7.541438	7.950844	7.910523	8.37278	7.756421	8.700973	8.047554	8.010705	8.151636	8.173845			8.438931			8.152808			9-hydroxy-12-oxo-10-octadecenoic acid_RT3	INCHIKEY:YTQIAEGEKPKZHB-CCEZHUSRSA-N	C 18H 32O 4	312.2	8.72	0.54
9,10-dihydroxy-Octadecanedioic acid_RT1	8.586284	8.201219	6.477901	8.04817	8.317411	6.690604		8.058533	6.54765	7.425401	6.154561	7.924359	6.846474	7.025053	8.232545	8.473636	8.38754	7.434323	5.870343	4.378478	5.047439	8.02299	5.327331		9,10-dihydroxy-Octadecanedioic acid_RT1	INCHIKEY:NQBSWIGTUPEPIH-UHFFFAOYSA-N	C 18H 34O 6	346.2	8.99	0.09
Phthalic acid_RT5		6.525153	6.969279	7.378314	6.898779		7.079763	6.899378		6.742242			6.873343									6.268031			Phthalic acid_RT5	HMDB:HMDB02107	C 8H 6O 4	166	7.6	0.29
Arabsin_RT5	8.274322	7.837001	8.043574	7.604571	8.519293	8.013107	7.859981	8.07746	7.580745	7.929937	7.80659	7.929341	7.798653	8.106587	7.660701	8.201656	7.568046	7.846906	8.049714	8.50056	8.395976	7.712789	7.745589	7.829491	Arabsin_RT5	HMDB:HMDB36151	C 15H 22O 4	266.2	10.33	0.27
(-)-Reiswigin A_RT5							6.435697	7.766561						6.364356	6.516257		6.388135	6.71217		7.009721		6.730668	6.658526	7.36205	(-)-Reiswigin A_RT5	INCHIKEY:HMQKHBRCNQTKFX-NHAYFPRASA-N	C 20H 32O 2	304.2	15.68	0.16
Kaempferol 3-rungioside_RT8			7.397561											8.422038	8.651343										Kaempferol 3-rungioside_RT8	INCHIKEY:YFPYXTNSQOUHPS-RZIBPHDESA-N	C 27H 30O 15	594.2	11.15	0.01
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid_RT1	8.09436	7.821341	8.044851	7.744682	7.940546	7.995803	7.312187	7.082952	6.518721	7.137874	6.513916	7.222522	7.377056	7.778277	7.722478	7.797443	8.002442	7.834342	6.501797	7.055583	7.609663	7.698312	7.487075	7.464653	5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid_RT1	HMDB:HMDB30993	C 14H 24O 4	256.2	10.61	0
PC 36:3_RT4			5.058871	5.413839			7.272591	6.859065	7.087111				6.724766	5.81136	5.336241		6.286647		6.024683	7.054152	7.410019	7.637083	7.834177	6.949576	PC 36:3_RT4	INCHIKEY:YXOGYAJJXSKRMY-HPUIVWOINA-N	C 44H 82NO 8P	783.6	20.76	0
Diisodecyl phthalate_RT9				8.350742					8.295492							8.348465			8.526232			8.548254			Diisodecyl phthalate_RT9	CASNO:26761-40-0	C 28H 46O 4	446.3	24.19	0.84
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)_RT2		6.618319	7.625576	7.296362	6.579713		6.086138	7.419025		4.359057			7.708737		6.921263	6.090303		6.108603	7.159813	7.420449	7.436801	7.148964	6.342358	6.329592	PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)_RT2	INCHIKEY:MHJJOSQKIGGEKN-KGWGELHYSA-N	C 44H 75O 8P	762.5	14.55	0.27
Palmitelaidic acid_RT3	8.604517	8.371365	8.593882	8.573769		8.512437	8.659831	8.91709	8.606359	8.775624	8.402439	8.606614	8.622951	8.55455	8.643552	8.639343	9.032699	8.65543	9.03676	8.974433	8.984097	8.953118	8.87143	8.705873	Palmitelaidic acid_RT3	CASNO:10030-73-6	C 16H 30O 2	254.2	10.95	0.01
Neohesperidose_RT5							8.014226	6.880156	6.785251	6.288579	6.565682	6.769686	5.083933		5.249259				8.092571	6.662764	7.835178	8.008113	7.475884	7.992454	Neohesperidose_RT5	HMDB:HMDB29523	C 12H 22O 10	326.1	12.77	0
(-)-trans-m-Menth-8-en-1-ol_RT4	6.921423	7.775411	7.386481	6.997995	6.975228	7.002982	6.009328						6.569071	7.092869	7.148243	6.816347	6.937661	6.74919	6.052352	4.500624					(-)-trans-m-Menth-8-en-1-ol_RT4	HMDB:HMDB37047	C 10H 18O	154.1	11.26	0
Moghanin A_RT2	6.957885	7.47301	7.404369	7.543123	7.735463	7.685747	4.817638	5.234091	5.111854	5.286346	5.179856		7.149077	7.056027	7.181026	7.682605	8.443509	7.708074	6.650817	4.744519					Moghanin A_RT2	INCHIKEY:MYNFZWCOUVQEMY-NDDUARIKSA-N	C 23H 24O 13	508.1	8.26	0
Carthamidin_RT3							6.706503		5.858331					7.777985	7.97542				5.685436						Carthamidin_RT3	INCHIKEY:NPLTVGMLNDMOQE-UHFFFAOYSA-N	C 15H 12O 6	288.1	6.72	0.02
Benzyl butyl phthalate_RT1	8.486702	8.323885	8.625511	8.553903	8.549311	8.307565	8.675404	8.781987	8.604219	8.814683	8.413727	8.63114	8.119197	8.450912	8.566061	8.530999	8.689395	8.627649	8.658648	8.777435	8.726877	8.719293	8.775276	8.643238	Benzyl butyl phthalate_RT1	CASNO:85-68-7	C 19H 20O 4	312.1	16.73	0.06
9Z,11E,13E-Octadecatrienoic acid methyl ester_RT3	6.916206	7.105936	7.05318	6.9009	7.214646	7.354326	7.358096	8.19851	8.112831	7.816957	7.378888	7.438059	6.873535	7.251936	7.272237	8.083623	7.717179	7.336505	7.697764	7.685652	7.526845	9.051667	7.663631	7.451361	9Z,11E,13E-Octadecatrienoic acid methyl ester_RT3	CASNO:4175-47-7	C 19H 32O 2	292.2	16.29	0.05
Torachrysone 8-(6-oxalylglucoside)_RT1	6.296218	6.164698	6.587924	6.599632	6.695721	6.391147	6.788017	6.73744	6.635256	6.988725	6.434595	6.601046	6.581817	6.282177	7.349556	6.430637	6.561201	6.269364	7.14879	7.097666	6.906213	6.45904	6.489309	6.643003	Torachrysone 8-(6-oxalylglucoside)_RT1	HMDB:HMDB39135	C 22H 24O 12	480.1	6.16	0.08
Epigallocatechin 3-O-(3-O-methylgallate)_RT3	6.991247	7.237205	6.975904	6.682296	6.719365	6.787145	7.0448	6.889845	6.636604	6.409452	6.796004	6.784704	6.941813	7.419303	7.063368	6.826061	6.841361	6.770493	6.383703	6.863047	7.072286	6.602718	6.993167	6.788648	Epigallocatechin 3-O-(3-O-methylgallate)_RT3	INCHIKEY:WVRDOLPMKOCJRJ-DENIHFKCSA-N	C 23H 20O 11	472.1	6.29	0.13
Catechin_RT4	9.722967				9.550047		9.216945								9.829175	9.39289		9.136763	9.164175			7.4038			Catechin_RT4	HMDB:HMDB02780	C 15H 14O 6	290.1	7.63	0.85
Anandamide (18:3, n-3)_RT3	7.000998	6.896614	7.089592	6.768477	6.985274			6.735781		6.89873			7.295002	7.461253	7.327494	7.277834	7.808027		7.209808	7.501914	7.471506	7.714128		6.743505	Anandamide (18:3, n-3)_RT3	INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N	C 20H 35NO 2	321.3	12.37	0.08
Phlorizin_RT2	6.488346	6.032491	7.145334	6.957372	7.274523	6.67292		5.725276	5.989487	5.565029			6.529159	6.015431	7.730771	6.476738	6.485107	5.901872	4.87249	5.253728					Phlorizin_RT2	CASNO:60-81-1	C 21H 24O 10	436.1	7.05	0
Diisodecyl phthalate_RT6							8.413036	8.535882		8.46805											8.547461				Diisodecyl phthalate_RT6	CASNO:26761-40-0	C 28H 46O 4	446.3	20.77	0.28
1,8-Octanedithiol_RT14	8.700564	7.418761	8.73661	8.683316	8.79694	8.598345		7.757544				8.331118	8.119373	8.853603	8.932568	8.73141	8.022277	8.01105	8.752693	8.739038	8.697396	7.960796			1,8-Octanedithiol_RT14	HMDB:HMDB40348	C 8H 18S 2	178.1	20.5	0
DG 28:4							6.535959	6.277396		4.518697	6.279383	6.568982	6.970327					7.412186	6.308173	6.987253	7.31628		5.526296	6.165247	DG 28:4	INCHIKEY:ZVDCDALQIDAYDM-PJLPUDDKNA-N	C 31H 52O 5	504.4	14.74	0.16
Cluster of Araliacerebroside_RT3				5.076873		5.387508	6.543344	6.725645	6.249152	5.043034		5.240241	6.31979	6.240755	6.332711	5.371839	6.058777	5.404325	6.861632	6.52218	6.814416	7.277956	7.229228	6.714705	Cluster of Araliacerebroside_RT3	HMDB:HMDB33621	C 40H 77NO 10	731.6	16.95	0
Araliacerebroside_RT3				5.076873		5.387508	6.543344	6.725645	6.249152	5.043034		5.240241	6.31979	6.240755	6.332711	5.371839	6.058777	5.404325	6.861632	6.52218	6.814416	7.277956	7.229228	6.714705	Araliacerebroside_RT3	HMDB:HMDB33621	C 40H 77NO 10	731.6	16.95	0
DGTS 34:4							6.228513	6.395474		5.043034		4.958595	6.23397						6.689339	6.52218	6.814416	7.277956	6.540248	6.714705	DGTS 34:4	INCHIKEY:BKAZTRWVVKIQSJ-PWKXEMFVSA-N	C 44H 77NO 7	731.6	16.91	0
1,4-Benzodioxin-2(3H)-one_RT5	7.368716	7.000575	6.761631	7.14358	6.715524		6.523868				6.671274								6.643481						1,4-Benzodioxin-2(3H)-one_RT5	HMDB:HMDB40528	C 8H 6O 3	150	7.72	0.01
Cluster of DG(15:0/0:0/18:4n3)_RT1	7.47968	7.40218	7.78291	7.494781	7.182337	7.597314	6.754902	6.486242	7.811246	6.060917	6.152371	6.017642	6.875333	8.321719	7.421109	7.783984	8.812951	7.533448	6.967584	6.57548	7.074121	6.76913	6.734069	6.358706	Cluster of DG(15:0/0:0/18:4n3)_RT1	HMDB:HMDB56004	C 36H 62O 5	574.5	10.88	0
DG(15:0/0:0/18:4n3)_RT1	7.47968	7.40218	7.78291	7.494781	7.182337	7.597314	6.754902	6.486242	7.811246	6.060917	6.152371	6.017642	6.875333	8.321719	7.421109	7.783984	8.812951	7.533448	6.967584	6.57548	7.074121	6.76913	6.734069	6.358706	DG(15:0/0:0/18:4n3)_RT1	HMDB:HMDB56004	C 36H 62O 5	574.5	10.88	0
1-(O-alpha-D-glucopyranosyl)-3-keto-(1,25R)-hexacosanediol_RT1	7.47968	7.40218	7.774171	7.454408	7.163872	7.591122	6.454919		7.800004		6.131277		6.345123			7.756263	7.526588		6.78292	6.514281	6.991195	6.717565	6.706844	6.348722	1-(O-alpha-D-glucopyranosyl)-3-keto-(1,25R)-hexacosanediol_RT1	INCHIKEY:ZAOCREGSHHBKIE-WTFAMJSXSA-N	C 32H 62O 8	574.4	10.87	0.02
Toxin FS2_RT2	9.195026	7.698762	7.75779	9.347972	9.310553	9.124842	7.92542	6.446008	6.452872	6.636133	6.09194	6.970375	7.682443	7.8625	9.27847	7.432616	9.265856	9.445523	7.962578	8.258599	8.160494	8.123608	6.249185	6.8059	Toxin FS2_RT2	HMDB:HMDB37063	C 15H 24O 3	252.2	10.92	0.01
Mahaleboside_RT4	6.216709	6.564312	7.073882	6.855303	6.921113	6.378935	6.338348	5.550663	5.071384	4.538671			6.586646	6.463538	7.078815	6.359299	6.685857	6.415906	6.40849	6.089251					Mahaleboside_RT4	HMDB:HMDB32984	C 15H 16O 8	324.1	7.55	0
PI(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))							6.149245	5.366156											7.074457	6.917625	7.004474	7.132204	6.480796	6.086696	PI(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))	INCHIKEY:LGAKJRNDBCRGAC-JJXFUKRXSA-N	C 47H 79O 13P	882.5	14.22	0
PI(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))_RT4		6.88434	7.355916	7.225848			5.892854	6.530169	6.463946				7.361314	7.395864	7.482512			7.12213		7.113916	7.340263	7.045118		6.518609	PI(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))_RT4	INCHIKEY:IAGINISWCJSVCM-XFJPCHAVSA-N	C 45H 75O 13P	854.5	13.6	0.19
Cluster of PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	6.851625	7.178694	7.120072	6.869764	6.871016	6.961858	6.940583	6.510851	5.755376	5.50566		4.889676	7.070627	7.146061	7.13724	6.971395	6.993984	7.124766	7.78357	7.602859	7.693342	7.738699	7.063169	6.829588	Cluster of PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:ZDLYVRFNRCENSB-XTMRGWNZSA-N	C 47H 79O 12P	866.5	14.26	0
PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	6.851625	7.178694	7.120072	6.869764	6.871016	6.961858	6.940583	6.510851	5.755376	5.50566		4.889676	7.070627	7.146061	7.13724	6.971395	6.993984	7.124766	7.78357	7.602859	7.693342	7.738699	7.063169	6.829588	PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:ZDLYVRFNRCENSB-XTMRGWNZSA-N	C 47H 79O 12P	866.5	14.26	0
Phosphatidylglyceride 22:6-22:6_RT2	6.851625	6.917571	6.858512	6.869764		6.961858	5.306522	5.062138					6.580693	7.104407	6.918331	6.73924	6.831311	7.053591	6.634252	6.663025	6.701134	6.135487	5.758476		Phosphatidylglyceride 22:6-22:6_RT2	INCHIKEY:XACKZSRNTPEYBU-GZSOIYOPSA-N	C 50H 75O 10P	866.5	14.45	0
3-Hydroxyphenylpyruvic acid_RT6	7.501573	7.330341	7.553952	7.501753	7.344394	7.019714						7.48407		7.289141	7.753582	7.400524		7.657457	7.217056	7.708707	7.551512	7.633457	7.089066	7.070226	3-Hydroxyphenylpyruvic acid_RT6	HMDB:HMDB11663	C 9H 8O 4	180	6.44	0.19
2'-Hydroxy-2,4',5-trimethoxychalcone_RT6	6.830468	6.496859	6.881885	6.610661	6.603751	6.608871	7.059005	7.695852	6.861053	6.980216	6.877964	6.879702	6.514381	6.599616	6.569871	6.917966	7.027509	6.968333	7.053077	7.056213	6.845904	6.901541	6.904228	6.825914	2'-Hydroxy-2,4',5-trimethoxychalcone_RT6	CASNO:445284-59-3	C 18H 18O 5	314.1	15.64	0.01
(2S,3S)-2-Methylcitric acid_RT1	6.888701	7.050916	7.65517	8.458436	8.616604	6.911313	7.055304	8.411016	6.793178	8.064905	6.806412	8.603485	8.076103	7.240537	8.476334	8.504795	7.327538	7.213312	8.618363	8.450233	7.767455	8.975533	7.672582	7.29873	(2S,3S)-2-Methylcitric acid_RT1	INCHIKEY:YNOXCRMFGMSKIJ-NFNCENRGSA-N	C 7H 10O 7	206	1.03	0.72
Cluster of Sanggenon G	6.276906	5.919324	5.925641	6.382836	6.519739	5.875587	6.220335	6.915478	6.379608	6.7304	5.977002	6.502614	6.056551	6.422372	6.298584	6.140975	6.647364	6.240376	5.954596	6.58111	6.453967	6.256274	6.378476	6.320472	Cluster of Sanggenon G	INCHIKEY:VYCKCQBOVSSJSK-CFQOWUBYSA-N	C 40H 38O 11	694.2	8.83	0.71
Sanggenon G	6.276906	5.919324	5.925641	6.382836	6.519739	5.875587	6.220335	6.915478	6.379608	6.7304	5.977002	6.502614	6.056551	6.422372	6.298584	6.140975	6.647364	6.240376	5.954596	6.58111	6.453967	6.256274	6.378476	6.320472	Sanggenon G	INCHIKEY:VYCKCQBOVSSJSK-CFQOWUBYSA-N	C 40H 38O 11	694.2	8.83	0.71
Neocuscutoside C			5.402912		5.579957		5.813134	6.895494	5.960482	6.635926	5.564905	6.461108	5.65019		4.926776		6.169504	5.493735	5.613928	6.469543	6.430326	5.792469	6.296491	6.281281	Neocuscutoside C	HMDB:HMDB41599	C 32H 38O 17	694.2	8.96	0.01
NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT3			7.391219	7.483019	7.594273	7.461756	8.077559	7.987723	7.870329	8.256525	8.025007	7.989692	7.156479	7.321249	7.754936	8.01234	8.004004	7.780765	7.645278	7.755132	7.904347	7.747959	8.093204	7.448503	NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT3	INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N	C 16H 18O 8	338.1	7.47	0
PA(16:0/0:0)_RT2		7.548406		7.762802	7.984088	7.897009	7.699097	7.823019	7.901325	7.933338	7.414371	7.71093	7.975256		7.828348			8.214233	8.139058	8.480084		8.374132	8.541211	8.434973	PA(16:0/0:0)_RT2	INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N	C 19H 39O 7P	410.2	10.33	0.08
Cluster of Alliosterol 1-rhamnoside 16-galactoside_RT2					6.758832							7.402794	7.034822	7.002608		7.029713	6.903791							7.499705	Cluster of Alliosterol 1-rhamnoside 16-galactoside_RT2	HMDB:HMDB38345	C 39H 66O 13	742.5	12.49	0.58
Alliosterol 1-rhamnoside 16-galactoside_RT2					6.758832							7.402794	7.034822	7.002608		7.029713	6.903791							7.499705	Alliosterol 1-rhamnoside 16-galactoside_RT2	HMDB:HMDB38345	C 39H 66O 13	742.5	12.49	0.58
MGDG 34:8_RT2					5.397758								6.753267												MGDG 34:8_RT2	INCHIKEY:KOGOZEDVVQFKGI-SCAKIPRDSA-N	C 43H 66O 10	742.5	12.49	0.5
Clarithromycin (Biaxin, Klacid)	6.029588	6.704465	6.375465				6.349552						7.208405	6.260277	6.826977		4.524928	5.939751		3.960489	4.905439				Clarithromycin (Biaxin, Klacid)	INCHIKEY:AGOYDEPGAOXOCK-MGTFUNRDSA-N	C 38H 69NO 13	747.5	14.85	0
Cluster of PC(13:0/18:1(9Z))_RT1							6.281744	6.396621					6.626916	6.616822	6.50661	6.494488	5.127128	6.077148	6.440696			9.157522	9.034767	6.554615	Cluster of PC(13:0/18:1(9Z))_RT1	INCHIKEY:JLKJDPHPYLQTAM-PLOGQBHYSA-N	C 39H 76NO 8P	717.5	14.76	0
PC(13:0/18:1(9Z))_RT1							6.281744	6.396621					6.626916	6.616822	6.50661	6.494488	5.127128	6.077148	6.440696			9.157522	9.034767	6.554615	PC(13:0/18:1(9Z))_RT1	INCHIKEY:JLKJDPHPYLQTAM-PLOGQBHYSA-N	C 39H 76NO 8P	717.5	14.76	0
DGTS 33:4							6.281744	6.396621					6.626916	6.616822	6.50661	6.494488	5.127128	6.077148	6.440696			6.886517	6.858318	6.554615	DGTS 33:4	INCHIKEY:CNOAPZUXXZEWDB-OHXTZCOKSA-N	C 43H 75NO 7	717.6	14.65	0
trans-2-Tetradecenoylcarnitine_RT4			5.254928		9.531301		9.105911		9.202669	9.276245		8.846922	8.977438	6.136937	6.365239	5.245336	5.808848	4.939659	6.056931	5.44215	5.782413	5.576655	4.588879	8.793646	trans-2-Tetradecenoylcarnitine_RT4	HMDB:HMDB13329	C 21H 39NO 4	369.3	15.07	0.59
Garcimangosone D_RT1	6.219744	6.26796	7.510229	5.957716	7.638465	6.399924	6.952188	6.841899	6.861108	7.136394	6.871083	7.33728	7.268132	6.434643	6.65469	6.414869	6.653583	6.326478	6.503385	6.45306	6.395557	7.09558	6.298604	6.337227	Garcimangosone D_RT1	HMDB:HMDB38066	C 19H 20O 9	392.1	5.72	0.69
Tryptophan_RT7	7.505064	7.781975	8.052603	8.079616	7.991256	7.798163	8.474142	8.46992	8.265401	8.510302	8.49617	8.36495	7.908804	8.207694	8.29718	8.340991	8.37328	8.364102	9.144665	8.417805	8.359242	8.567952	8.577672	8.475219	Tryptophan_RT7	INCHIKEY:QIVBCDIJIAJPQS-VIFPVBQESA-N	C 11H 12N 2O 2	204.1	20.81	0
9-deoxy-9-methylene-PGE2_RT2	8.379215	8.064029											6.827927	6.886031	5.846548		7.617064	7.72812	6.376602	4.841242	5.795645	4.294117		7.625049	9-deoxy-9-methylene-PGE2_RT2	INCHIKEY:VKEJXDXJUFQESA-DLMPNJEASA-N	C 21H 34O 4	350.2	11.3	0.08
Tetranor-PGF1alpha _RT2	7.749843	7.750982	9.149477	6.58725	6.765034	7.222957	7.815772	7.748128	7.579128	7.74859	7.118682	7.799564			6.976973	7.389234	7.607597	7.455296	8.035081	7.675542	7.724913	8.062242	7.273343	7.517998	Tetranor-PGF1alpha _RT2	INCHIKEY:NPXVWXIFJJRRLX-BFBQWKKPSA-N	C 16H 28O 5	300.2	16.18	0
Glycerol 1-stearate_RT5	8.827621			8.872005	8.704962		8.792263	9.124519	8.838654	8.599467		8.89845	9.225784					8.610435	9.183589	8.708797		9.043268		8.445915	Glycerol 1-stearate_RT5	CASNO:123-94-4	C 21H 42O 4	358.3	17.54	0.75
4-Hydroxy-2',4',6'-trimethoxychalcone_RT5	7.20956	7.230252		7.041815				7.777333	6.873947		7.64515	7.427375	8.231362						7.465909		7.606918	7.749027	7.658918		4-Hydroxy-2',4',6'-trimethoxychalcone_RT5	CASNO:61777-22-8	C 18H 18O 5	314.1	12.18	0.73
Tris(2-butoxyethyl) phosphate_RT3	7.776354		8.037235	7.849785	7.843257	7.943904	8.109698	8.068364	7.871116	7.99068	7.794907	8.02631	7.573102	7.689839	7.730002	7.965008	7.99444	8.006518	7.979702	8.004459	8.255271	7.972125	8.148068	8.149226	Tris(2-butoxyethyl) phosphate_RT3	CASNO:78-51-3	C 18H 39O 7P	398.2	14.02	0.04
N-Acetylhistidine_RT8	6.328109	6.322409	6.094704	7.399017	6.875688	6.385315	7.295454	6.876765	6.873494	7.322303	6.688673	7.269198	7.171414	6.667789	6.856131	5.860696	7.419587	6.395308	6.599691	7.439951	7.175237	7.378809	6.430784	7.506389	N-Acetylhistidine_RT8	HMDB:HMDB32055	C 8H 11N 3O 3	197.1	20.41	0.3
(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT5		6.953583	8.241262	8.46783	7.565179	8.131175	7.180445	7.757669	7.287168		7.461351	6.891358	7.351397	8.423226	7.691893	7.68277	7.114102	7.234006	7.429495	7.479395			7.089253	6.834938	(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT5	HMDB:HMDB40611	C 18H 32O 5	328.2	10.72	0.12
Cluster of 3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan_RT2	7.704091	7.644392	7.047914	7.676709	7.025926		6.908073	5.437512	7.206944	6.757589	5.197406		7.305118		7.621995	7.210352	6.232523		6.880669	6.608464	6.817174				Cluster of 3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan_RT2	HMDB:HMDB37662	C 30H 26O 11	562.1	8.62	0.14
3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan_RT2	7.704091	7.644392	7.047914	7.676709	7.025926		6.908073	5.437512	7.206944	6.757589	5.197406		7.305118		7.621995	7.210352	6.232523		6.880669	6.608464	6.817174				3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan_RT2	HMDB:HMDB37662	C 30H 26O 11	562.1	8.62	0.14
Vialinin A_RT2	7.378131	7.290903	7.047914	7.074633	6.601951		6.908073	5.437512	5.038099				6.580392		6.276746		6.232523		6.880669	6.608464					Vialinin A_RT2	CASNO:858134-23-3	C 34H 26O 8	562.2	8.61	0.04
11-HpOME(9Z)_RT5		7.851316	10.28669			7.397956			8.580527					8.823434	7.393115	8.581274		8.637671	8.964189	7.130061	8.871621		8.641421		11-HpOME(9Z)_RT5	INCHIKEY:WWEFPLFGKQOHPE-QINSGFPZSA-N	C 18H 34O 4	314.2	10.96	0.54
Hydroxysafflor yellow A_RT1	7.236223	7.394749	7.003372	7.869338	7.467132	6.904974	4.810524							6.580664	6.883383	6.817497		6.326974		3.995773					Hydroxysafflor yellow A_RT1	HMDB:HMDB40677	C 27H 32O 16	612.2	1.2	0
NCGC00385604-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one_RT3	8.854943	8.793835	8.796373	8.733059	8.881504	8.950648	8.132555	7.493252	7.974963	6.566613	7.175123	7.69771	8.656803		8.770291	8.757377	8.811337	8.678642	7.607882	7.79689	7.733429	7.596775	7.366767	7.407068	NCGC00385604-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one_RT3	INCHIKEY:FIAAVMJLAGNUKW-UHFFFAOYSA-N	C 27H 30O 15	594.2	5.48	0.01
2-Methoxy-1,4-benzoquinone_RT5	7.819105	8.291995	8.350826	8.43754	8.036322	7.676426			8.276648						7.975464		8.224175						8.30177		2-Methoxy-1,4-benzoquinone_RT5	HMDB:HMDB32576	C 7H 6O 3	138	7.67	0.19
15R-PGE2 methyl ester, 15-acetate_RT5	7.314013	5.521006	7.516716	6.190618	6.221135	6.903619	8.139823	7.691552	6.830922	8.196998	7.794244	8.080045	5.016149			8.245566			8.078295	6.520465	8.003846	7.116817	6.613066	7.827914	15R-PGE2 methyl ester, 15-acetate_RT5	INCHIKEY:IDRDPQADACSXNY-ZQGVEFHQSA-N	C 23H 36O 6	408.3	15.66	0.02
N'-Formylkynurenine_RT1	4.674019	6.262033	6.628892	6.635572	6.663265	6.436549	7.744974	7.798935	7.49894	7.578946	7.784973	7.355008	5.341063		7.042949	7.30787	7.429813	7.396793	8.070956	7.440018	7.257558	8.052216	7.890606	7.735198	N'-Formylkynurenine_RT1	HMDB:HMDB01200	C 11H 12N 2O 4	236.1	6.61	0
Umbelliferone_RT3		8.016953	8.360391			7.523317					8.550497	8.286104							8.311622	8.387514	8.29788			8.085833	Umbelliferone_RT3	HMDB:HMDB29865	C 9H 6O 3	162	4.03	0.01
(24S)-1alpha,24,25-trihydroxyvitamin D3 / (24S)-1alpha,24,25-trihydroxycholecalciferol_RT3				7.015135	6.893345		7.572565	8.284136	7.348306		6.907861	6.724901	6.788902	7.574081						8.241256	8.501409	7.769612	4.589997	7.813347	(24S)-1alpha,24,25-trihydroxyvitamin D3 / (24S)-1alpha,24,25-trihydroxycholecalciferol_RT3	INCHIKEY:WFZKUWGUJVKMHC-NABJBPAWSA-N	C 27H 44O 4	432.3	12.56	0.1
Cluster of 5(6)-Pentyl-1,4-dioxan-2-one_RT5	6.490543	7.738262	6.01643			7.330153	6.463763	6.540937	6.525537	6.890641	6.039932	6.367115		4.65476		6.720286	7.015707	7.729959	6.055798	6.902776	7.101395	7.029912	6.518498	7.199372	Cluster of 5(6)-Pentyl-1,4-dioxan-2-one_RT5	HMDB:HMDB37146	C 18H 32O 6	344.2	11.28	0.01
5(6)-Pentyl-1,4-dioxan-2-one_RT5	6.490543	7.738262	6.01643			7.330153	6.463763	6.540937	6.525537	6.890641	6.039932	6.367115		4.65476		6.720286	7.015707	7.729959	6.055798	6.902776	7.101395	7.029912	6.518498	7.199372	5(6)-Pentyl-1,4-dioxan-2-one_RT5	HMDB:HMDB37146	C 18H 32O 6	344.2	11.28	0.01
Methyl .alpha.-linolenyl fluorophosphonate_RT5		7.713237				7.28614		6.396228									7.015707	7.70478		6.764023	6.977261	6.880201		6.588137	Methyl .alpha.-linolenyl fluorophosphonate_RT5	INCHIKEY:MEHJVKGETWKOKY-YSTUJMKBSA-N	C 19H 34FO 2P	344.2	11.2	0.54
19:2(5Z,9Z)_RT2	7.67342	7.598626	7.099841	7.580379	7.234957	7.70814	7.430151	7.539242	7.558002	7.095943	7.09513	7.236975	7.158238	7.72152	7.341143	7.432366	7.673163	7.026203	7.205827	7.155848	7.392312	6.824998	7.371765	7.176051	19:2(5Z,9Z)_RT2	INCHIKEY:JDWQYMIWIRVHMF-JPTBNZNUSA-N	C 19H 34O 2	294.3	10.9	0.32
L-beta-aspartyl-L-aspartic acid _RT1			6.398687	6.545965	6.493627	6.927787	6.991162	6.895288	6.92523	6.596736	6.014488	6.260369	7.323568	7.243632	7.270829	7.363276	7.163022	7.418357	6.976108	7.021689	6.741098	6.795439	6.766492	5.013169	L-beta-aspartyl-L-aspartic acid _RT1	HMDB:HMDB11163	C 8H 12N 2O 7	248.1	1	0
MLS001141044-01!1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT3	6.469	6.388165	6.691973	5.73579	6.8716	6.117274	7.215416	7.309454	7.478842	7.155995	6.815897	7.208932	6.812209	6.527169	6.125676	7.290385	6.550915	6.565287	7.520371	8.064545	7.247327	6.879693	7.049738	6.646205	MLS001141044-01!1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT3	INCHIKEY:FWAYSZFKUFWCRV-KXBFYZLASA-N	C 22H 34N 4O 4	418.3	15.81	0
Cluster of Epifisetinidol-4alpha-ol_RT15																8.878227	8.536995	8.741337				7.887782			Cluster of Epifisetinidol-4alpha-ol_RT15	INCHIKEY:OFZBQQUVMQGHDJ-RBSFLKMASA-N	C 15H 14O 6	290.1	16.82	0
Epifisetinidol-4alpha-ol_RT15																8.878227	8.536995	8.741337				7.887782			Epifisetinidol-4alpha-ol_RT15	INCHIKEY:OFZBQQUVMQGHDJ-RBSFLKMASA-N	C 15H 14O 6	290.1	16.82	0
10-keto stearic acid_RT14	6.128816				5.043135		8.067633	8.338565	8.165293	8.108461	6.306901	7.772079	7.097401		6.420447				7.692809	8.198923		8.720388	8.011466		10-keto stearic acid_RT14	INCHIKEY:BGKROBBCCGUUCF-UHFFFAOYSA-N	C 18H 34O 3	298.3	17.47	0.02
Cluster of PI(P-16:0/18:3(9Z,12Z,15Z))_RT1	8.525083	8.942719	8.891623	8.865492	8.969465	8.822981	7.034663	7.422566	6.665951	6.34185		5.907795	8.923927	8.906293	9.037426	8.685136	8.17293	8.702099	7.909976	7.791833	7.798317	7.368502	7.205302	7.076015	Cluster of PI(P-16:0/18:3(9Z,12Z,15Z))_RT1	INCHIKEY:IRVNRDWCTIUWPD-WIQXZTFFSA-N	C 43H 77O 12P	816.5	14.23	0
PI(P-16:0/18:3(9Z,12Z,15Z))_RT1	8.525083	8.942719	8.891623	8.865492	8.969465	8.822981	7.034663	7.422566	6.665951	6.34185		5.907795	8.923927	8.906293	9.037426	8.685136	8.17293	8.702099	7.909976	7.791833	7.798317	7.368502	7.205302	7.076015	PI(P-16:0/18:3(9Z,12Z,15Z))_RT1	INCHIKEY:IRVNRDWCTIUWPD-WIQXZTFFSA-N	C 43H 77O 12P	816.5	14.23	0
PG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))	7.405088	7.67704	7.69693	7.514945	7.603966	7.52408	6.276208	6.421751	5.827244	5.449397			7.497581	7.403887	7.519721	7.364372	7.32892	7.631732	7.461927	7.135302	7.075222	7.03054	6.765455	6.132657	PG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))	INCHIKEY:MVBLYQBIKZIJAK-KGDPHBHZSA-N	C 46H 73O 10P	816.5	14.48	0
1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-O-alpha-D-glucuronyl-sn-glycerol	8.490821	8.9185	8.862959	8.845672	8.950331	8.800592	6.951433	7.376899	6.59793	6.282317			8.907343	8.892416	9.020329	8.663874	8.105802	8.6635	7.718585	7.683632	7.707234	7.101509	7.009301	7.023482	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-O-alpha-D-glucuronyl-sn-glycerol	INCHIKEY:KVVKZHYWJIKDEI-ZEPDRRQFSA-N	C 47H 76O 11	816.5	13.97	0
D-Isoleucine_RT5	6.428983	6.547774	6.461662	6.633815	6.62414	6.22243	7.875692	6.505701	6.252753	6.424326	7.692045	7.717816	6.992513	7.1213	6.909523	7.981093	7.011903	6.892667	6.87271	6.829718	8.194839	6.871115	6.693563	6.610266	D-Isoleucine_RT5	INCHIKEY:AGPKZVBTJJNPAG-RFZPGFLSSA-N	C 6H 13NO 2	131.1	20.75	0.35
18-oxo-nonadecanoic acid_RT6	6.810082		7.564417	7.093381	7.348732	7.387245	6.892056	7.174927	7.141512		6.823734	6.981136	7.42568	7.095605		7.429862	4.759562	8.048503		7.653674	7.212009	7.416761	7.247931	6.311165	18-oxo-nonadecanoic acid_RT6	INCHIKEY:ZNFQHZMNVKPFIZ-UHFFFAOYSA-N	C 19H 36O 3	312.3	12.54	0.93
17-Hydroxylinolenic acid_RT16		7.001665					8.15345	7.986779								8.33395			8.145152	8.130011	8.056841	6.870188	8.257659		17-Hydroxylinolenic acid_RT16	HMDB:HMDB11108	C 18H 30O 3	294.2	15.61	0.04
Lactapiperanol C_RT2	7.523676	7.826694	6.939691	7.364272	7.115385	7.683541	6.846673	6.321857	7.78309	6.749122		5.981376	6.770429	7.516461	7.160485	8.203165	7.594361	7.35833	7.237804	6.884639	6.80252	7.489497	6.870607	6.521726	Lactapiperanol C_RT2	HMDB:HMDB33630	C 16H 26O 4	282.2	10.87	0.03
Tetranor-PGE1 _RT2	7.593855	7.81144	7.603577	6.48928	6.16741	6.975437	7.731401	7.639574	7.460087	7.598556	7.049503	7.670002			7.01223	7.485435	7.427814	7.357214	7.858313	7.501369	7.623948	7.703037	7.476395	7.284431	Tetranor-PGE1 _RT2	INCHIKEY:FPTFFTMXBKQFKC-JZKKULJYSA-N	C 16H 26O 5	298.2	16.19	0
Diethyl phthalate_RT9						9.242062		9.5634						8.942524	9.332558		9.303523						9.28374	9.25332	Diethyl phthalate_RT9	CASNO:84-66-2	C 12H 14O 4	222.1	28.12	0.58
Dimethyl sebacate_RT4		6.826588								6.584137				8.988797					8.0661	7.640911		7.353347			Dimethyl sebacate_RT4	CASNO:106-79-6	C 12H 22O 4	230.2	11.26	0.4
Epicatechin_RT9					8.82517																				Epicatechin_RT9	HMDB:HMDB01871	C 15H 14O 6	290.1	9.64	0.47
4,7,10,13-Eicosatetraenoic acid_RT6	6.803079	6.898874	6.826587	6.576224	7.013798	7.029786	7.027573	7.453192	7.061801	7.192925		7.118663	6.529035	6.790097	7.057864	6.963307		7.211001	7.207601	7.139618	8.046374	7.203468	5.90108		4,7,10,13-Eicosatetraenoic acid_RT6	INCHIKEY:YNVYKJQCWARJFA-SHDWVJIKSA-N	C 20H 32O 2	304.2	16.17	0.35
16-hydroxy-5-hexadecenoic acid_RT8	8.536424	8.629983	8.611857	8.233559	8.276041	8.306519	8.512007	8.743682	8.76306	8.939867	8.365104	8.926232	8.001213	7.698338	7.991153	8.501788	8.431659	8.354448	8.57246	8.643497	8.81082	8.847946	8.680546	8.624777	16-hydroxy-5-hexadecenoic acid_RT8	INCHIKEY:PRAQPIJZMJJKAO-SOFGYWHQSA-N	C 16H 30O 3	270.2	16.18	0
SQDG 33:4	6.062803	6.462434	6.205819	6.326658	6.470901	6.315112							6.816348	6.655903	6.721553	5.457026	5.45261	6.215234	4.597052						SQDG 33:4	INCHIKEY:NIYYBIVSUFZFGC-MWYCNVORSA-N	C 42H 72O 12S	800.5	13.55	0
alpha-Carboxy-delta-decalactone_RT7	7.6865			7.32769	8.10601			8.081423	7.967124	6.876594	7.803459	8.387062	6.074879		7.112174	8.412655	8.549715	8.433069	8.631081		8.675956	8.568942	8.522104	8.289515	alpha-Carboxy-delta-decalactone_RT7	HMDB:HMDB30985	C 11H 18O 4	214.1	15.73	0.12
D-ASPARTATE	7.993851	7.870493	7.918958	7.899527	8.015532	7.845587	8.580771	8.269751	8.282052	8.309892	7.840265	7.838909	8.046332	7.762829	8.174157	7.789533	8.180254	7.927419	8.130063	8.48551	7.958711	8.242906	8.244432	8.081426	D-ASPARTATE	INCHIKEY:CKLJMWTZIZZHCS-UHFFFAOYSA-N	C 4H 7NO 4	133	1.04	0.08
Procyanidin B2_RT8		8.950994				8.563492		8.230005											8.368037	8.421194					Procyanidin B2_RT8	CASNO:15514-06-4	C 30H 26O 12	578.1	14.32	0.54
9-HOTrE_RT4		8.023593		8.261279	8.405559	8.153817	7.431554		8.00111			7.803959		7.857932	8.216847	8.624916	8.9545	8.68005	7.513701		7.986629	7.931985	7.666656		9-HOTrE_RT4	INCHIKEY:RIGGEAZDTKMXSI-MEBVTJQTSA-N	C 18H 30O 3	294.2	9.33	0.01
Cluster of Kaempferol 3-apiosyl-(1->2)-glucoside_RT2			7.142261										7.356494				6.764347			4.430535					Cluster of Kaempferol 3-apiosyl-(1->2)-glucoside_RT2	INCHIKEY:MNBRHJWOHPGQIW-ULCSHOARSA-N	C 26H 28O 15	580.1	5.92	0.68
Kaempferol 3-apiosyl-(1->2)-glucoside_RT2			7.142261										7.356494				6.764347			4.430535					Kaempferol 3-apiosyl-(1->2)-glucoside_RT2	INCHIKEY:MNBRHJWOHPGQIW-ULCSHOARSA-N	C 26H 28O 15	580.1	5.92	0.68
4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl)glucoside_RT1			7.142261										7.053458												4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl)glucoside_RT1	INCHIKEY:XKPBAPHWYIKWSN-FUSMMTQTSA-N	C 30H 28O 12	580.2	5.97	0.56
6,7-dihydroxy-4-oxo-2-heptenoic acid_RT1	7.863608	7.951961	8.297503	7.902493	8.316371	7.906187	7.97664	8.068156	8.099418	8.018867	7.90034	8.042814	7.550428	8.055551	8.272218	8.27883	8.065762	7.823158	8.144123	8.418416	8.646776	8.922811	8.060134	7.986879	6,7-dihydroxy-4-oxo-2-heptenoic acid_RT1	INCHIKEY:HBKNKDDAXCBQRH-OWOJBTEDSA-N	C 7H 10O 5	174.1	1.08	0.47
2-Hydroxy-7,8-dehydrograndiflorone_RT3	6.72267	6.919124	6.65699	6.234426	7.341811	6.246478	6.817499	7.181944	6.704425	8.229319	8.318196	7.58301	5.513771	7.104159	6.681024	6.924678	6.807154	6.507228	7.030329	6.942056	7.282015	8.623886	6.701655	7.143777	2-Hydroxy-7,8-dehydrograndiflorone_RT3	INCHIKEY:MMHKTAWKXGOREF-MDZDMXLPSA-N	C 19H 20O 5	328.1	10.12	0.04
Cluster of Procyanidin C1_RT5	7.869329		7.972543	8.222754	7.716447	5.475988		7.070243	5.054415	5.358083		4.884826		7.728446	7.871586		5.177876		7.442916	7.206732		4.66265			Cluster of Procyanidin C1_RT5	CASNO:37064-30-5	C 45H 38O 18	866.2	12.09	0.18
Procyanidin C1_RT5	7.869329		7.972543	8.222754	7.716447			7.070243	5.054415	5.358083		4.884826		7.728446	7.871586		5.177876		7.442916	7.206732		4.66265			Procyanidin C1_RT5	CASNO:37064-30-5	C 45H 38O 18	866.2	12.09	0.3
NCGC00380463-01!(3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one_RT5	7.869329		7.972543	8.222754	7.716447	5.475988		7.070243	5.054415	5.358083		4.884826		5.433408	7.871586		5.177876		7.442916	7.206732		4.66265			NCGC00380463-01!(3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one_RT5	INCHIKEY:AYJLVEAOIKOWIP-DUKVQSBLSA-N	C 42H 42O 20	866.2	12.7	0.21
dihydroquercetin_RT3			7.154809		7.451249									6.734583											dihydroquercetin_RT3	INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N	C 15H 12O 7	304.1	5.97	0.61
6-methyl-dodecanedioic acid_RT3	6.492995	7.144911	7.124922		5.108915		7.204418	6.734447	6.85447	6.352917	6.423905	6.432777				6.664223	6.950825	6.647079			5.999788	7.624765	6.4965	5.758312	6-methyl-dodecanedioic acid_RT3	INCHIKEY:UKNHHXHMIJAHJZ-UHFFFAOYSA-N	C 13H 24O 4	244.2	16.04	0
Dinor-PGE2_RT8	6.815346	6.747425	6.969213		7.161158	6.690239	7.014166	7.202148	7.090293	6.961303	6.675259	6.748734				6.833001	5.321375		6.986771	6.974765	7.063305	6.817223	6.907018	6.734479	Dinor-PGE2_RT8	INCHIKEY:KEULKCWSUHLQGJ-ZRXREZFBSA-N	C 18H 28O 5	324.2	15.46	0
lysoDGTS 18:2_RT2	6.966217	7.113659	7.637496					7.590669	7.36326					7.191518	7.067327				7.458615	6.433743	7.490185				lysoDGTS 18:2_RT2	INCHIKEY:HLLGMUUHJYURNS-HULFFUFUNA-N	C 28H 51NO 6	497.4	13.12	0.01
Cluster of 16-HpOTrE_RT15		7.544839				7.431838			7.70776	8.271831	7.794756	8.303694								7.448838		8.441719	8.526641	8.480884	Cluster of 16-HpOTrE_RT15	INCHIKEY:RKSYUYCKHRVFNL-HSZHZUSHSA-N	C 18H 30O 4	310.2	14.94	0
16-HpOTrE_RT15		7.544839				7.431838			7.70776	8.271831	7.794756	8.303694								7.448838		8.441719	8.526641	8.480884	16-HpOTrE_RT15	INCHIKEY:RKSYUYCKHRVFNL-HSZHZUSHSA-N	C 18H 30O 4	310.2	14.94	0
13S-HpOTrE_RT13		6.867608				6.75264			6.76361	7.719271	7.20194	7.758119								7.448838		7.853823	7.881014	7.797487	13S-HpOTrE_RT13	INCHIKEY:UKAYSZOBJMGOTG-NVZNDERGSA-N	C 18H 30O 4	310.2	14.69	0
24-Nor-5beta-cholane-3alpha,7alpha,22,23-tetrol_RT4	7.801078	6.898602	7.156129	7.519438	7.126629	7.138299				5.447181			5.440595	6.276685	6.725088	6.263526	7.573255	7.371306	6.110302						24-Nor-5beta-cholane-3alpha,7alpha,22,23-tetrol_RT4	INCHIKEY:ASYNKIUHLPMXKX-USBDYWLPSA-N	C 23H 40O 4	380.3	10.93	0
Tetranor-PGF1alpha _RT1	8.669014	8.113543	8.029281	8.419831	8.42828	8.053116	7.432966	7.65567	7.646377	8.27439	7.955523	8.056689	7.26213	7.24292	7.102252	8.066326	8.111609	8.099712	8.584213	8.697544	7.708929	7.688775	7.439877	8.300117	Tetranor-PGF1alpha _RT1	INCHIKEY:NPXVWXIFJJRRLX-BFBQWKKPSA-N	C 16H 28O 5	300.2	10.8	0
(-)-1(10),11-Eremophiladien-9beta-ol_RT3	9.497813	9.651617	9.727683	9.573772	9.698683	9.437335	9.791427	9.934538	9.6492	9.929309	9.545188	9.763501	9.346395	9.178973	9.424173	9.64079	9.786085	9.642456	9.77018	9.757951	9.761367	9.698122	9.729968	9.76524	(-)-1(10),11-Eremophiladien-9beta-ol_RT3	INCHIKEY:DPDBSHAVHRQWMU-MYZSUADSSA-N	C 15H 24O	220.2	15.29	0
2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT3	8.145053			7.59676	7.171087	6.945921	7.277023	7.028992	7.171563			7.395552	7.226588	8.183353		8.16247	8.371269	8.583481	8.449513		7.989732	8.179754	7.567425	6.927014	2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT3	HMDB:HMDB59777	C 16H 30O 4	286.2	10.82	0.19
Cluster of Rifapentine_RT2							5.728947	5.648324	7.629886	7.413688			7.716083	7.484281	6.220392		7.251125		7.34911	6.15801	7.967159	7.48499	7.832564		Cluster of Rifapentine_RT2	HMDB:HMDB15332	C 47H 64N 4O 12	876.5	12.85	0.16
Rifapentine_RT2							5.728947	5.648324	7.629886	7.413688			7.716083	7.484281	6.220392		7.251125		7.34911	6.15801	7.967159	7.48499	7.832564		Rifapentine_RT2	HMDB:HMDB15332	C 47H 64N 4O 12	876.5	12.85	0.16
Spinorphin							5.728947	5.648324					6.625595	5.08577	6.220392					6.15801					Spinorphin	HMDB:HMDB59790	C 45H 64N 8O 10	876.5	12.9	0.03
Ile-Pro_RT2	8.112131	8.169036	8.266821	8.295686	8.391756	8.193601	8.269287	8.24921	8.198726	8.464528	7.728896	8.532298	8.036885			8.232292	8.317707	8.278201	8.287317	8.210578	8.140411	8.123607	8.038857	7.345103	Ile-Pro_RT2	INCHIKEY:BBIXOODYWPFNDT-UHFFFAOYSA-N	C 11H 20N 2O 3	228.1	2.74	0.02
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one_RT6	8.547201	7.521285	8.049143	5.444102	7.67182	7.880301	7.960379	8.214995	5.547213	6.780437	5.512699	6.976955	6.217607		7.987354		5.598383	5.353522	8.482947	7.509074	5.325732	8.137068	5.739194	7.69828	4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one_RT6	HMDB:HMDB40637	C 10H 12O 4	196.1	6.26	0.29
Tipranavir_RT3	5.442296	5.766927	7.528784	7.264146	7.677898	7.185722	6.895682	7.825006	6.820576	8.105797	7.701949	7.866873	6.218565	6.888721	6.875332	6.132645	7.410702	7.291755	7.056598	7.233494	7.788416	6.954925	7.626571	7.496264	Tipranavir_RT3	HMDB:HMDB15067	C 31H 33F 3N 2O 5S	602.2	12.16	0.07
PG(22:2(13Z,16Z)/0:0)			4.968112		5.63342		5.834036	5.56789		5.685951		6.502137	6.209322					4.709722	7.507331	7.140788	7.363351	7.277203	6.940095	6.661339	PG(22:2(13Z,16Z)/0:0)	INCHIKEY:OVSIODCMSUUMOS-XFNLLIJISA-N	C 28H 53O 9P	564.3	11.71	0
Austroinulin_RT3	8.192265	7.167647	8.414179	8.361929	8.527836	8.275123	6.281232	7.168587		5.658151		6.042411	7.214276	7.591534	6.679603		6.396917	8.131339	6.648162	7.197769	7.334827	7.064335	7.36339	6.028879	Austroinulin_RT3	HMDB:HMDB36802	C 20H 34O 3	322.3	11.55	0.01
Tipranavir_RT2	6.143452	5.559001	5.81145	5.889633	5.602735	5.466824	6.628875	6.885626	6.247377	7.43373		6.329908	6.666567	5.844909	6.261874		5.826537	5.545037	6.636706	6.662297	6.651403	6.52458	6.455858	6.23409	Tipranavir_RT2	HMDB:HMDB15067	C 31H 33F 3N 2O 5S	602.2	9.94	0.07
Cluster of Muricatacin_RT1	7.47169	7.266763	7.597261	7.329978	8.622758	7.178026		7.237034	7.203898	7.525257	7.313965	8.195707	7.439816		7.497408	7.444128	7.575664	7.535766	7.696158	7.699667	7.394897	7.488972	7.430468		Cluster of Muricatacin_RT1	HMDB:HMDB38685	C 17H 32O 3	284.2	9.73	0.49
Muricatacin_RT1	7.47169	7.266763	7.597261	7.329978	8.622758	7.178026		7.237034	7.203898	7.525257	7.313965	8.195707	7.439816		7.497408	7.444128	7.575664	7.535766	7.696158	7.699667	7.394897	7.488972	7.430468		Muricatacin_RT1	HMDB:HMDB38685	C 17H 32O 3	284.2	9.73	0.49
Pyroglutamic acid_RT10	6.704103	6.40909	6.30291	6.468247	6.265499	5.927855	6.683206	7.329116	6.193571	7.338032	5.445191	4.904701	6.990135	6.997493	7.090872	6.624889	6.687153	6.742641	6.356113	6.686294	6.046268	6.479179	6.398879	6.735323	Pyroglutamic acid_RT10	HMDB:HMDB00267	C 5H 7NO 3	129	20.77	0.32
Mono-2-ethylhexyl phthalate_RT2	8.318378	8.006076	8.905344	7.475796	7.610437	8.280768	7.32588	7.268053	7.878582	7.499003	6.962003	7.079246	7.706563	7.959135	7.83681	8.416222	8.101869	7.915259	7.115598	7.694234	7.048373	7.898065	7.22848		Mono-2-ethylhexyl phthalate_RT2	CASNO:4376-20-9	C 16H 22O 4	278.2	8.84	0.01
Dioctyl phthalate_RT1	9.617248	9.719177	9.829887	9.716558	9.798038	9.576863					9.610317	9.846743	9.635025	9.580954	9.757113		9.841441	9.743351	9.984651	10.04455	10.06867	10.00524	9.884085		Dioctyl phthalate_RT1	CASNO:117-84-0	C 24H 38O 4	390.3	12.05	0.04
Otobanone_RT3	6.64641	6.582587	6.317842	6.294826	6.869893		6.794316	7.424571	6.255582	6.753157	7.546185	6.718312	6.181668	6.711745	4.919806		6.423548	6.24076	6.733248	7.351096	6.591447	7.479523	7.090047	7.325543	Otobanone_RT3	HMDB:HMDB30618	C 20H 18O 5	338.1	10.83	0.12
1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT4		7.334301	7.511249	7.462184	6.89892		7.573606	7.545336	7.496289	7.029618	6.720693	7.756504	6.950057	7.309956	6.79837	7.060443	6.775559	6.84334		6.642706			7.083279	7.94922	1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT4	INCHIKEY:KVRQQFBSAHPTAB-CQUMXOOTSA-N	C 11H 18O 9	294.1	9.11	0.31
NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2	7.117826	7.662063	7.317792	7.258382	7.579054	7.386771	8.201637	7.913546	8.055677	7.992952	7.539119	7.714894		7.578512	7.724321	7.74336	7.700541	7.565592	7.719411	7.824879	8.154652	7.867607	7.998375	7.747039	NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2	INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N	C 16H 18O 8	338.1	6.82	0.02
Myristic acid_RT6	8.918436	8.96049	9.060745	8.926833	8.996234	8.733594	8.987174	9.094809	8.905672	9.102518	8.796598	8.958696	8.905367	8.701355	8.880648	8.984442	9.056618	9.026436	9.169174	9.346439	9.279951	9.171269	9.070901	9.023067	Myristic acid_RT6	HMDB:HMDB00806	C 14H 28O 2	228.2	10.16	0
(-)-8-hydroxy-11E,17-octadecadien-9-ynoic acid_RT8	8.158611	8.279241	8.168463	8.351934	7.993184	8.362656	8.246676					7.717669	8.128605	8.151423	8.109729	8.076827	8.661548	8.289684	6.631048						(-)-8-hydroxy-11E,17-octadecadien-9-ynoic acid_RT8	INCHIKEY:KICRKYKTMPUVKC-BQYQJAHWSA-N	C 18H 28O 3	292.2	10.55	0
Vitexin 7-O-sulfate_RT7	8.39694		8.7973				7.942659		8.319059			7.943569		8.42197			7.667836			6.757093				7.938788	Vitexin 7-O-sulfate_RT7	INCHIKEY:MXMSFDUOWABTRB-SZSUEBNWSA-N	C 21H 20O 13S	512.1	6.66	0.49
Spiroxamine_RT3			9.000753			8.851978	8.750095	8.734431	8.139146		8.36061	8.168627				8.966601	8.853908	8.59087	8.436165						Spiroxamine_RT3	CASNO:118134-30-8	C 18H 35NO 2	297.3	11.1	0.08
9(10)-EpOME_RT9	8.359315	9.169338	8.884587	8.167632	8.262466	8.811616	8.39993		8.788506	7.904473						9.144623		8.711855	8.337917	8.270192		8.391032	8.355542	8.812065	9(10)-EpOME_RT9	INCHIKEY:FBUKMFOXMZRGRB-XKJZPFPASA-N	C 18H 32O 3	296.2	11.17	0.05
8R,11S-DiHODE_RT12	7.738575	7.769433	7.894448	7.030659	7.506002		7.734684	7.473774					7.128809	7.296792	7.579568		8.15103	7.919405	8.006958	8.041745	7.47062				8R,11S-DiHODE_RT12	INCHIKEY:PIQZTMSSBGKFNU-UZDJSAAESA-N	C 18H 32O 4	312.2	11.93	0.01
Trp-Val-Arg_RT1							5.355368			4.700133	5.523685								5.209441					7.330047	Trp-Val-Arg_RT1	INCHIKEY:MBLJBGZWLHTJBH-UHFFFAOYSA-N	C 22H 33N 7O 4	459.3	9.72	0.62
L-HISTIDINE_RT1		5.200323	6.301384	6.631313	6.875297		9.238991	9.279402			9.105582		7.115299		7.826049				8.576382		7.280056	9.399446	9.277185	9.19233	L-HISTIDINE_RT1	INCHIKEY:HNDVDQJCIGZPNO-UHFFFAOYSA-N	C 6H 9N 3O 2	155.1	2.01	0.08
Tributyl phosphate_RT1	7.549812	7.580031	7.559218	7.469722	7.472036	7.436749	7.628472	7.450044	7.967305	7.77069	7.53861	7.782946	7.304761		7.511842	7.462225	7.667725				7.766935	7.805533	7.531279	7.765096	Tributyl phosphate_RT1	CASNO:126-73-8	C 12H 27O 4P	266.2	13.35	0.18
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid_RT7	8.06249		7.989358	8.803295		7.823585							7.864905	8.077723	7.206452	7.545207									10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid_RT7	INCHIKEY:LNRHHLFPGMFPLP-WTIVLTGYSA-N	C 12H 20O 3	212.1	10.57	0.06
Clarycet_RT4	8.783839	7.688518	8.096348	8.187909	8.03615	7.863411	7.062186	7.276217	7.455599	8.1767	6.990582	7.511687	7.291454	7.759239	8.37604	7.943293	8.60515	8.401569	8.330523	8.610291	8.499167	8.355633	7.916901	7.133667	Clarycet_RT4	HMDB:HMDB36029	C 11H 20O 3	200.1	10.68	0.06
5,6-Dihydro-4-methoxy-2H-pyran-2-one_RT4	8.544751	8.602584	8.653789	8.620863	8.806849	8.572574	8.721414	8.834452	8.603051	8.920525	8.624743	8.666722	8.28999	8.668847	8.842422	8.62436	8.703174	8.689053	8.82617	8.917202	8.850116	8.871137	8.755638	8.730373	5,6-Dihydro-4-methoxy-2H-pyran-2-one_RT4	HMDB:HMDB33517	C 6H 8O 3	128	9.86	0.29
Dihydroartemisinin (DHA)_RT6	5.904366	5.235958	8.49208	7.605837	7.889272		7.985119	8.040339	7.875032	7.879056	7.322064	7.784447	7.739746		4.960688	7.901556	7.762391	7.504199	7.894418	8.305164	7.677767	7.454393	7.962779	8.828472	Dihydroartemisinin (DHA)_RT6	HMDB:HMDB61088	C 15H 24O 5	284.2	15.57	0.17
Steviobioside_RT3	5.161038	7.549709	6.354055	6.166013	6.059997		7.122303	6.719568	7.141603	6.24758	5.967919	6.808164	7.429114		7.733957	7.52611	5.780253	6.012881	6.014921	6.376859	6.531384	6.978641	6.55336	6.500174	Steviobioside_RT3	HMDB:HMDB36707	C 32H 50O 13	642.3	9.86	0.74
Dioctyl phthalate_RT5			9.583003																						Dioctyl phthalate_RT5	CASNO:117-84-0	C 24H 38O 4	390.3	22.85	0.47
Cluster of 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid_RT1	7.46149	7.58944	7.537604	6.888663	7.226255	6.746232	6.91945	7.135122	6.759816	7.296062	6.585783	7.210824	6.618564	6.958734	6.897703	7.038591	7.028394	7.263286	8.162032	7.669901	7.71184	6.948984	7.272411	7.289654	Cluster of 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid_RT1	INCHIKEY:RMDWPORTSLRMPB-SDHWVOLWSA-N	C 19H 30O 6	354.2	10.67	0
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid_RT1	7.46149	7.58944	7.537604	6.888663	7.226255	6.746232	6.91945	7.135122	6.759816	7.296062	6.585783	7.210824	6.618564	6.958734	6.897703	7.038591	7.028394	7.263286	8.162032	7.669901	7.71184	6.948984	7.272411	7.289654	5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid_RT1	INCHIKEY:RMDWPORTSLRMPB-SDHWVOLWSA-N	C 19H 30O 6	354.2	10.67	0
(R)-Roscovitine_RT1		7.419692	7.194416	6.866593	7.026405	6.711251	6.898164	7.117117	6.739096	7.193888	6.550511	7.191745	6.618564	6.482568	6.433218	7.038591	6.72996	6.910017	7.602636	7.667387	7.709198	6.945346	7.262496	7.229415	(R)-Roscovitine_RT1	CASNO:186692-46-6	C 19H 26N 6O	354.2	10.65	0.02
Cluster of 3'-Hydroxy-2',4',5',6'-tetramethoxychalcone_RT3			6.931447		7.029552		8.254959			7.911458		7.913836	7.083964	7.221101		7.697322			7.827893	6.725353	7.952211	7.900137		7.732056	Cluster of 3'-Hydroxy-2',4',5',6'-tetramethoxychalcone_RT3	INCHIKEY:RZSYQUHEIMQENQ-ZHACJKMWSA-N	C 19H 20O 6	344.1	12.22	0.62
3'-Hydroxy-2',4',5',6'-tetramethoxychalcone_RT3			6.931447		7.029552		8.254959			7.911458		7.913836	7.083964	7.221101		7.697322			7.827893	6.725353	7.952211	7.900137		7.732056	3'-Hydroxy-2',4',5',6'-tetramethoxychalcone_RT3	INCHIKEY:RZSYQUHEIMQENQ-ZHACJKMWSA-N	C 19H 20O 6	344.1	12.22	0.62
Dolichyl diphosphate_RT3							8.254959			7.911458		7.773077	7.083964			7.697322			7.827893	6.725353	6.696714			7.732056	Dolichyl diphosphate_RT3	HMDB:HMDB01513	C 12H 26O 7P 2	344.1	13.57	0.63
1-O-alpha-D-Glucopyranosyl-D-mannitol_RT3			6.931447		7.029552							7.356048		7.221101							7.501616	7.429841			1-O-alpha-D-Glucopyranosyl-D-mannitol_RT3	HMDB:HMDB29911	C 12H 24O 11	344.1	10.88	0.9
Cluster of Procyanidin A2_RT2	8.307404	8.297649	8.278003	8.272083	8.276009	8.146447	8.43889	8.579531	8.166653	8.039291				8.232004	8.353893	8.107693	8.735131	8.269996	8.457914	8.737527	8.723911	7.920921	7.791693	8.021601	Cluster of Procyanidin A2_RT2	CASNO:41743-41-3	C 30H 24O 12	576.1	8.7	0.01
Procyanidin A2_RT2	8.307404	8.297649	8.278003	8.272083	8.276009	8.146447	8.43889	8.579531	8.166653	8.039291				8.232004	8.353893	8.107693	8.735131	8.269996	8.457914	8.737527	8.723911	7.920921	7.791693	8.021601	Procyanidin A2_RT2	CASNO:41743-41-3	C 30H 24O 12	576.1	8.7	0.01
Mulberrofuran S_RT4							7.930374										7.808021		7.879011		8.129429	7.265201	6.928361	7.496016	Mulberrofuran S_RT4	HMDB:HMDB33985	C 34H 24O 9	576.1	8.71	0.19
(1'R)-Nepetalic acid_RT4										7.605405	6.768989	7.458836					7.123099		8.046897						(1'R)-Nepetalic acid_RT4	HMDB:HMDB36117	C 10H 16O 3	184.1	15.66	0.12
Auriculoside_RT2	4.284222						6.851086	7.579399	6.744551	6.865556	6.146344	6.607346	6.895332	4.604598	5.85661		5.855253		7.133233	7.534904	6.761652	4.826152	6.600154	5.236074	Auriculoside_RT2	INCHIKEY:IJMWYFHXJWRHQH-JBYFCWDXSA-N	C 22H 26O 10	450.2	8.88	0
Diethyl sebacate_RT3													6.935661				8.344198					7.758765			Diethyl sebacate_RT3	CASNO:110-40-7	C 14H 26O 4	258.2	10.02	0.59
14-F2-dihomo-IsoP_RT1	7.118433	7.590992	7.86132		6.341921	8.65763							6.634546	7.563641	6.562944	7.436356	7.638692	7.648817							14-F2-dihomo-IsoP_RT1	INCHIKEY:GAAQHTDEQARKTH-GNYNHFTISA-N	C 22H 38O 5	382.3	9.6	0.01
PA(16:0/0:0)_RT3		5.528632	5.97992	5.996494	6.320303		6.498602	6.552252	6.351336	6.498069	5.66321	6.537081	6.964846	6.305337	6.618007				6.500534	6.948912	5.99966	7.07862	6.942498	6.78226	PA(16:0/0:0)_RT3	INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N	C 19H 39O 7P	410.2	12.8	0
(9S,13S)-10-oxo-11-phytoenoic acid_RT9				8.212923			8.370919	8.263947	8.664079	8.626182	8.103487	7.966771	8.862891	8.251413	8.832808		8.376682	9.489367	8.92311	8.806515	8.856867	7.874564		8.471086	(9S,13S)-10-oxo-11-phytoenoic acid_RT9	INCHIKEY:WKABMUFTMQMEAJ-HOTGVXAUSA-N	C 18H 30O 3	294.2	10.78	0.03
9-HODE_RT6	10.34249	10.30767			10.11846				10.27181			10.2296	9.867537	8.602651	10.35864		10.30442				10.17599				9-HODE_RT6	INCHIKEY:NPDSHTNEKLQQIJ-ZJHFMPGASA-N	C 18H 32O 3	296.2	10.94	0.8
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]_RT6							6.495979	7.666757	6.686872	7.098202	7.415412	7.102753	6.720235	6.566815					6.344257	6.94638	6.787463	6.377159	6.838778	7.197875	Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]_RT6	HMDB:HMDB33138	C 20H 28O 12	460.2	15.45	0
Cluster of PGP(18:3(9Z,12Z,15Z)/18:0)							7.427807	6.916168	7.143773	6.898687	6.852758	7.255072	6.011192		5.279859			4.719765	7.044828	6.962976	7.251187	7.319956	7.057949	7.407456	Cluster of PGP(18:3(9Z,12Z,15Z)/18:0)	HMDB:HMDB13579	C 42H 78O 13P 2	852.5	13.37	0
PGP(18:3(9Z,12Z,15Z)/18:0)							7.427807	6.916168	7.143773	6.898687	6.852758	7.255072	6.011192		5.279859			4.719765	7.044828	6.962976	7.251187	7.319956	7.057949	7.407456	PGP(18:3(9Z,12Z,15Z)/18:0)	HMDB:HMDB13579	C 42H 78O 13P 2	852.5	13.37	0
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))							6.688115	6.535175	6.719758	6.54358	6.366318	6.634633			4.231935			4.719765	6.513506	6.223284	6.694423	6.881011	6.590473	6.751494	PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))	INCHIKEY:BLDWBESZSJCJLK-DPYXCAGXSA-N	C 45H 73O 13P	852.5	13.37	0
(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT6			8.585323					7.806325		8.18898	8.143194	8.064586						7.633322		8.414974			8.04527	8.143636	(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT6	INCHIKEY:SAODSJHDCZTVAT-JXJLEVNFSA-N	C 27H 38O 4	426.3	12.61	0.22
Cluster of Glycolic acid hexaethoxylate 4-tert-butylphenyl ether	6.555549	6.553715	7.391659	6.902981	7.413888	7.48169	6.597155	6.621142	6.589986	6.85796	6.667468	6.666062	6.382944	6.587307	6.172799	7.266619	6.835874	6.729588	6.659203	6.179687	6.615197	6.764301	6.520603	6.671272	Cluster of Glycolic acid hexaethoxylate 4-tert-butylphenyl ether	INCHIKEY:SXRCLXUHUYGPJX-UHFFFAOYSA-N	C 24H 40O 9	472.3	13.6	0.02
Glycolic acid hexaethoxylate 4-tert-butylphenyl ether	6.555549	6.553715	7.391659	6.902981	7.413888	7.48169	6.597155	6.621142	6.589986	6.85796	6.667468	6.666062	6.382944	6.587307	6.172799	7.266619	6.835874	6.729588	6.659203	6.179687	6.615197	6.764301	6.520603	6.671272	Glycolic acid hexaethoxylate 4-tert-butylphenyl ether	INCHIKEY:SXRCLXUHUYGPJX-UHFFFAOYSA-N	C 24H 40O 9	472.3	13.6	0.02
Ursodeoxycholic acid 3-sulfate	6.415635	6.306955	6.568479	6.10494	6.631556	6.56532	6.597155	6.621142	6.589986	6.85796	6.667468	6.666062	6.382944	6.587307	6.172799	6.518312	6.540388	6.729588	6.659203	6.175203	6.615197	6.764301	6.520603	6.671272	Ursodeoxycholic acid 3-sulfate	HMDB:HMDB02642	C 24H 40O 7S	472.2	13.48	0.25
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT4	7.455533	7.756151	7.46417	6.806044	7.00895	7.078134	7.726995	7.707136	7.807967	7.689676	6.981597	6.976988	6.790091	5.771432	6.727158	7.695023	7.245461	7.397407	7.394786	7.609089	7.383426	7.706375	7.540899	7.325883	2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT4	HMDB:HMDB40352	C 13H 20O 5	256.1	15.94	0
NCGC00169246-02!5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one_RT5	6.786633				7.550032			8.183618	7.728097							6.859062			8.448995	7.480707	7.460918	7.12362		7.258401	NCGC00169246-02!5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one_RT5	INCHIKEY:OMQVQJDDMZUVNL-UHFFFAOYSA-N	C 11H 20O 4	216.1	15.6	0.02
Diisodecyl phthalate_RT11						7.518451						8.367439					8.456773								Diisodecyl phthalate_RT11	CASNO:26761-40-0	C 28H 46O 4	446.3	27.43	0.6
PA(P-16:0/0:0)_RT1	6.479746	6.488411	6.343235				6.246685	8.63912	7.883441	6.643834	7.1988	7.656455				5.78484	6.18476	5.599616	5.825831	7.671732	6.424136	6.630529	6.043591	6.881255	PA(P-16:0/0:0)_RT1	INCHIKEY:LBGSRVIXIVDRQM-OAXWQBPPSA-N	C 19H 39O 6P	394.2	16.25	0
Cluster of 3-beta-Cellobiosylglucose_RT3			4.492384				6.895507	7.590508	6.897784	7.371763	7.543863	7.467642		6.269164	5.476877				7.34262	7.319458	7.057471	6.969386	6.890126	6.839532	Cluster of 3-beta-Cellobiosylglucose_RT3	HMDB:HMDB39708	C 18H 32O 16	504.2	11.52	0
3-beta-Cellobiosylglucose_RT3							6.895507	7.590508	6.897784	7.371763	7.543863	7.467642		6.269164	5.476877				7.34262	7.319458	7.057471	6.969386	6.890126	6.839532	3-beta-Cellobiosylglucose_RT3	HMDB:HMDB39708	C 18H 32O 16	504.2	11.52	0
(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]_RT2			4.492384				6.577435	7.590508	6.897784	7.371763	7.543863	7.467642		6.269164	5.476877				7.34262	7.319458	7.057471	6.969386	6.890126	6.839532	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]_RT2	HMDB:HMDB39930	C 22H 32O 13	504.2	11.48	0
6-Hydroxykaempferol 3,5,7,4'-tetramethyl ether 6-rhamnoside_RT2							6.610875																		6-Hydroxykaempferol 3,5,7,4'-tetramethyl ether 6-rhamnoside_RT2	INCHIKEY:PJKTVOKVIPHPQU-RRVCOSFRSA-N	C 25H 28O 11	504.2	11.61	0.47
10S-HpOME_RT3		7.277593	7.364511		6.195329	5.793812			9.392993						6.998572	6.298107			6.996456		9.508748	7.766646			10S-HpOME_RT3	INCHIKEY:HTIQDCPWTUODDW-VMEIHUARSA-N	C 18H 34O 4	314.2	9.57	0.66
Pelargonidin 3-rutinoside_RT1	6.977368	7.14002	7.444718	7.290294		7.146492	5.985847	7.322479		5.888646	6.871975	5.989368	6.878997	7.879122		5.253902	6.259007	6.634279	7.340083		6.63842	6.465063	6.70197	7.196976	Pelargonidin 3-rutinoside_RT1	INCHIKEY:IFYOHQQBIKDHFT-XQUQIIAYSA-O	C 27H 31O 14	579.2	6.06	0.86
Ticarcillin	4.27656	6.107234	5.441342	5.445771	6.215017	5.226293	7.32725	7.290331	7.292706	7.373747	7.393008	7.166001				7.025589	7.228786	7.005005	7.003326	7.382217	6.978203	7.24408	7.18461	6.841743	Ticarcillin	HMDB:HMDB15545	C 15H 16N 2O 6S 2	384	1.08	0
3-oxo-docosanoic acid_RT1	7.410508	7.32513	7.408183	7.284206		7.163748	7.799223	7.646998	7.477067	7.494376	7.231801	7.342436	7.196254	7.192648		7.353395	7.564676	7.527561	7.577674	7.635033	7.818908	7.589892	7.162889	7.470508	3-oxo-docosanoic acid_RT1	INCHIKEY:GLJSCOCOXZOMDN-UHFFFAOYSA-N	C 22H 42O 3	354.3	11.62	0
10,16-dihydroxy-palmitic acid_RT1	6.087284	6.288682	5.82469	6.150818	5.103664	6.304118	6.623123	5.929917	8.278454	6.133358	7.439786	5.331046	6.534081	8.67943	4.229974	6.377444	6.423779	6.293862	8.912809	7.22792	7.159239	6.336882	6.119859	5.674147	10,16-dihydroxy-palmitic acid_RT1	INCHIKEY:VJZBXAQGWLMYMS-UHFFFAOYSA-N	C 16H 32O 4	288.2	10.89	0.46
NCGC00385852-01!(E)-4-hydroxy-4-[4-oxo-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid_RT2	7.159808	7.257323	7.543615	6.56707	5.66442	6.788558	7.384137	7.642783	7.606461	7.500505	7.143896	7.149086		5.069077	7.303122	7.589082	6.906927	7.418523	7.65203	7.823548	7.274608	7.248266	6.968579	7.281641	NCGC00385852-01!(E)-4-hydroxy-4-[4-oxo-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid_RT2	INCHIKEY:YIRHMWZFQOEWEV-GFGVWQOPSA-N	C 16H 22O 5	294.1	15.88	0.01
lysoDGTS 18:1_RT3	6.379683	6.98708					7.034007	7.450736	7.66085	6.868221				7.33146					7.499795	6.795686		5.889877	6.525578	6.055249	lysoDGTS 18:1_RT3	INCHIKEY:IJLXJWLRFCSMOC-KHPPLWFENA-N	C 28H 53NO 6	499.4	13.7	0.06
dihydroquercetin_RT1			6.530963	6.931173											6.37936										dihydroquercetin_RT1	INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N	C 15H 12O 7	304.1	5.35	0.61
Rocymosin B_RT3	6.57009	6.514698	6.478199	6.535766	6.511753	6.504156	6.738626	6.905853	6.443439	6.535479	6.54706	5.997812	6.76284	6.384108	6.554278	5.645562	5.565763	6.0334	6.563862	6.928372	6.730766	5.47897	6.436706		Rocymosin B_RT3	INCHIKEY:QDEYVZIVDAYDHY-UHFFFAOYSA-N	C 21H 24O 10	436.1	8.25	0
vitexin-2-alpha-L-rhamnopyranoside_RT1	8.32376		8.673847		8.408457	8.707718								8.261554	8.66316										vitexin-2-alpha-L-rhamnopyranoside_RT1	INCHIKEY:LYGPBZVKGHHTIE-HUBYJIGHSA-N	C 27H 30O 14	578.2	5.96	0.09
Geraldol_RT3	7.877423	7.975342	7.858181		8.514338		7.895703	6.78028			7.730236		8.104034	8.007203	8.224839	7.646247	8.070978					7.632044	7.537626		Geraldol_RT3	CASNO:21511-25-1	C 16H 12O 6	300.1	6.83	0.14
Diisodecyl phthalate_RT10											8.215618												8.452233	8.495911	Diisodecyl phthalate_RT10	CASNO:26761-40-0	C 28H 46O 4	446.3	26.27	0.03
6-Hydroxyemedastine_RT4	6.959578	6.915782	6.656528	5.556248	5.763185	6.444838	7.338438	7.507363	6.701369	6.953396	6.319451	7.155263			6.441585	6.489175	6.805398	5.993715	7.383748	6.986291	7.878851	7.311865	6.539785	6.775848	6-Hydroxyemedastine_RT4	HMDB:HMDB60785	C 17H 26N 4O 2	318.2	16.18	0
12,13S-EOT_RT4												8.307762									8.380724				12,13S-EOT_RT4	INCHIKEY:YZBZORUZOSCZRN-DSRRMRMISA-N	C 18H 28O 3	292.2	8.74	0.56
Ethylene brassylate_RT3	6.868275	7.390525	7.219842	6.957997	7.080531	6.995059	7.611996	7.128187	7.356145	7.132745	7.264084	7.723328	6.176569	7.030924	7.112933	7.180357	7.324822		7.612596	6.74171	7.622885	7.459306	7.245413	7.18468	Ethylene brassylate_RT3	HMDB:HMDB40459	C 15H 26O 4	270.2	16.03	0.43
lysoPC 18:2_RT2	8.491756	8.336421					9.713693	10.19085		9.823207	9.324473	9.558212			8.984585			8.117487	9.685442	9.615707	9.286552	9.702886	9.47175	9.326391	lysoPC 18:2_RT2	INCHIKEY:SPJFYYJXNPEZDW-UYZMMGOYNA-N	C 26H 50NO 7P	519.3	12.44	0
12R-HETrE_RT5	5.133918		6.500624					6.92777								7.265507				7.432662					12R-HETrE_RT5	INCHIKEY:RFAKHEWADWLSJX-ZIQRGBBDSA-N	C 20H 34O 3	322.3	13.95	0.73
11-HETE_RT1				6.392022				4.479416												5.419236			6.729721		11-HETE_RT1	INCHIKEY:GCZRCCHPLVMMJE-RLZWZWKOSA-N	C 20H 32O 3	320.2	8.91	0.67
2,2',4',6'-Tetramethoxychalcone_RT4	6.637419	7.106077	6.962398			5.938787	6.139001	5.913619	7.278409	6.398196	4.807498	6.279153	8.815247	6.65163	5.380488	6.831882	6.65258		7.936438	6.744906	5.446953	6.011513	6.517187	6.057237	2,2',4',6'-Tetramethoxychalcone_RT4	CASNO:147729-30-4	C 19H 20O 5	328.1	15.57	0.34
Cluster of PC(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))_RT3														6.935174						7.624111					Cluster of PC(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))_RT3	INCHIKEY:MDSYCSRYZJURMZ-ZQFRFZIZSA-N	C 47H 82NO 8P	819.6	17.27	0.52
PC(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))_RT3														6.935174						7.624111					PC(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))_RT3	INCHIKEY:MDSYCSRYZJURMZ-ZQFRFZIZSA-N	C 47H 82NO 8P	819.6	17.27	0.52
DGTS 41:9_RT2														6.935174											DGTS 41:9_RT2	INCHIKEY:IQRDJIDMJFALNO-QXOBIDRTSA-N	C 51H 81NO 7	819.6	17.18	0.47
PS(16:0/0:0)	5.245047		6.347162				4.934794	5.825099	6.167943	5.070187		6.78548		6.546981	6.396731		5.565747		5.462855	6.185001	6.45035	6.667695	6.42135	6.581067	PS(16:0/0:0)	INCHIKEY:XIVOBOJQPNEUSC-UXHICEINSA-N	C 22H 44NO 9P	497.3	10.76	0.1
Diethyl phthalate_RT6			9.254104							9.411118	9.79784		9.25355			9.201764			9.693973	9.771441	9.525357	9.280819			Diethyl phthalate_RT6	CASNO:84-66-2	C 12H 14O 4	222.1	24.18	0.01
Quercetin 3-(3''-sulfatoglucoside)_RT1	7.792428	7.515612	8.032953	8.006603	7.990156	7.903291	7.103672	7.05392	7.298365	7.5298	7.048556	7.122873	7.302063	7.271675	7.555068	7.493687	7.615953	7.561175	7.167656	6.493147	6.758272	6.942259	6.881229	6.628957	Quercetin 3-(3''-sulfatoglucoside)_RT1	INCHIKEY:VTNCBBZWEIIJPO-LQGJBJRRSA-N	C 21H 20O 15S	544.1	5.96	0
Limocitrin 3-rutinoside_RT1	7.689427	7.18389	7.283543	7.409274	7.637648	7.463373							7.372578	7.191258	6.586894	7.180031	7.636605	7.471264	4.965899						Limocitrin 3-rutinoside_RT1	HMDB:HMDB37579	C 29H 34O 17	654.2	8.34	0
2-Furanylmethyl propanoate_RT4							7.914215	8.55438	7.816384	7.977413	8.287771	8.613071	8.015668		8.499978		5.747721		8.022433	8.036767	8.609737	8.724998	8.681762	8.602862	2-Furanylmethyl propanoate_RT4	HMDB:HMDB37728	C 8H 10O 3	154.1	7.22	0
Dibutyl phthalate_RT8		9.504251			9.580776																				Dibutyl phthalate_RT8	CASNO:84-74-2	C 16H 22O 4	278.2	22.7	0.56
2-Methylacetophenone_RT2	6.683608	6.50084	7.696228	6.639359	7.452703	6.530528	7.098519	6.783619	7.344376		6.687515	7.665205	7.388622	7.430252	7.498575	7.683375	6.225173	6.504866						7.024316	2-Methylacetophenone_RT2	HMDB:HMDB32386	C 20H 38O 7S	422.2	10.71	0.1
Cluster of Shyobunyl acetate_RT4	7.047892	6.850438	7.301545	7.320482	5.876791	6.967277		5.169643		6.754591			6.989271	6.953575		6.062965	5.782456	6.092749	5.08851	5.867158	6.009349	4.907812			Cluster of Shyobunyl acetate_RT4	HMDB:HMDB36153	C 17H 28O 2	264.2	10.37	0.01
Shyobunyl acetate_RT4	7.047892	6.850438	7.301545	7.320482	5.876791	6.967277		5.169643		6.754591			6.989271	6.953575		6.062965	5.782456	6.092749	5.08851	5.867158	6.009349	4.907812			Shyobunyl acetate_RT4	HMDB:HMDB36153	C 17H 28O 2	264.2	10.37	0.01
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate_RT4		6.76754	6.977954	7.247297		6.717245				6.743268			6.829343	6.895499											3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate_RT4	INCHIKEY:ZGIGZINMAOQWLX-NCZFFCEISA-N	C 17H 28O 2	264.2	10.55	0.16
1-Heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine				8.453482			7.229756		7.495438	7.234154				8.240582	8.695094						7.478685	7.604221	8.284447		1-Heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	CASNO:214918-13-5	C 45H 82NO 8P	795.6	17.01	0.28
SUCROSE_RT12		5.710118	5.303097	6.235513	6.46896		8.029449		8.379691	8.161864	6.92019	8.356029	8.460913	6.694299	7.363922	7.518058	5.654307		8.2199	7.150769	7.152714	7.672038	7.337281	8.674476	SUCROSE_RT12	INCHIKEY:CZMRCDWAGMRECN-UHFFFAOYSA-N	C 12H 22O 11	342.1	20.73	0.04
lysoPE 16:1_RT3	5.081757	5.241418		4.822822	5.740594	5.190194	7.161791	8.003246	7.411431	6.93824	6.975755	7.139907		6.562603	6.581303	7.16082	6.761446	5.851223	7.377663	7.267872	6.971481		7.292556	7.215896	lysoPE 16:1_RT3	INCHIKEY:DSOWUEHXZJUNID-PFLHSGCVNA-N	C 21H 42NO 7P	451.3	12.56	0.01
NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT4				8.323097	8.549995										7.40544										NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one_RT4	INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N	C 23H 24O 12	492.1	9.49	0.02
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT8	6.133412	6.726315	6.234989	6.45789	6.330338		7.070966	7.360703	6.988628	7.074571	6.350266	6.741007	7.292487	6.996696	6.94461	6.508495	6.637514	6.872348	6.999401	6.998143	6.72892	7.137527	6.920549	7.146182	25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT8	INCHIKEY:ZBBMFEWVLJKYSU-JQJQXOMGSA-N	C 27H 38O 2	394.3	17.57	0
13-HODE_RT5	10.35417	10.30721	10.32034	10.04365		10.38682	9.832353	7.246304	9.127155					10.36686		10.39234					7.631773	8.840688	8.889856	8.865342	13-HODE_RT5	CASNO:73804-64-5	C 18H 32O 3	296.2	10.63	0.1
Cluster of PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))_RT1	6.147514	6.477128	6.252363	6.534073	7.093915	6.464624							7.039365	6.709729	7.383838	6.185608	5.964867	6.385271	6.833201	5.861247	5.996387	6.337057	4.893291		Cluster of PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))_RT1	HMDB:HMDB10642	C 46H 79O 10P	822.5	14.07	0
PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))_RT1	6.147514	6.477128	6.252363	6.534073	6.485314	6.464624							6.401397	6.709729	6.066586	6.185608	5.964867	6.385271	6.118114	5.861247	5.996387	6.337057	4.893291		PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))_RT1	HMDB:HMDB10642	C 46H 79O 10P	822.5	14.07	0
PI 33:1	6.147514	6.477128	6.252363	6.422265	7.074016	6.464624							6.943369	6.579682	7.380586	6.185608	5.964867	6.385271	6.806043	5.535	5.8088	6.337057	4.570666		PI 33:1	INCHIKEY:WKDQMWRLRCRTON-JAGKNLOTNA-N	C 42H 79O 13P	822.5	15.12	0
Naringenin 5,7-dimethyl ether_RT3	6.952246	6.877841	6.770234	7.152217		7.110306					7.090363		8.109897	7.992355	7.882902	6.999972									Naringenin 5,7-dimethyl ether_RT3	INCHIKEY:REBBZOCNEVVAPX-UHFFFAOYSA-N	C 17H 16O 5	300.1	10.62	0
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT6					6.715294		7.306463						8.634101	6.915208											(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT6	HMDB:HMDB34555	C 31H 50O 2	454.4	14.83	0.25
(3R,7S)-iso-jasmonic acid_RT7	6.293764	8.420995	6.527929	7.950458	8.390849	8.020437	8.251468		7.931835	8.503827	7.487427	8.168661	7.261657	7.216219	6.899269	8.100174	7.492595	6.765389	8.522866	6.800846	8.49027		6.631721	8.125506	(3R,7S)-iso-jasmonic acid_RT7	INCHIKEY:ZNJFBWYDHIGLCU-QKMQQOOLSA-N	C 12H 18O 3	210.1	10.86	0.52
(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT12	7.567111	7.228199	6.403933							7.633954	7.541584	7.600462								6.973871		5.040599			(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT12	HMDB:HMDB40611	C 18H 32O 5	328.2	16.08	0
Phosphocholine_RT1	7.067649	7.138658	7.670769	8.072929	7.233786	6.894872	8.584146	8.55351	7.862933	8.840567	8.696474	8.830656	7.581347	7.098238	7.697225	7.561634	6.836711	7.152377	8.688468	8.65069	7.75974	8.807364	8.697219	8.587077	Phosphocholine_RT1	CASNO:645-84-1	C 5H 14NO 4P	183.1	0.99	0
trans-Aconitic acid_RT1	8.153702	8.19366	7.919938	7.423228	7.701192	7.2992	7.363339	8.655732	7.218449	7.430728	6.963406	8.609473	7.514085	7.625954	7.584961	7.333807	7.660153	7.631662	7.05251	7.596798	7.171093	7.143075	7.39786	7.152246	trans-Aconitic acid_RT1	CASNO:4023-65-8	C 6H 6O 6	174	1.08	0.38
Cluster of Corchorusoside D_RT2	8.056368	7.275211	8.738213	6.888136	8.386363	6.647107	6.997279				6.44125	6.219169	8.540794	8.178329	8.306045	8.18574	5.701494	5.368095				6.808262		6.566782	Cluster of Corchorusoside D_RT2	HMDB:HMDB33085	C 35H 54O 14	698.4	11.89	0
Corchorusoside D_RT2	8.056368	7.275211	8.738213	6.888136	8.386363	6.647107	6.997279				6.44125	6.219169	8.540794	8.178329	8.306045	8.18574	5.701494	5.368095				6.808262		6.566782	Corchorusoside D_RT2	HMDB:HMDB33085	C 35H 54O 14	698.4	11.89	0
SQDG 26:6_RT2	8.02548		8.734636		8.375987		6.997279				6.44125	6.219169	8.522788	8.122047	8.277267	8.175592						6.808262		6.566782	SQDG 26:6_RT2	INCHIKEY:OFVYKCXHDYQWPV-ZCHDAGGASA-N	C 35H 54O 12S	698.3	11.89	0.08
Diethyl phthalate_RT10				9.156639																					Diethyl phthalate_RT10	CASNO:84-66-2	C 12H 14O 4	222.1	29.63	0.47
Luteorin 7-(2''-sulfatoglucoside)_RT2	8.217133	8.416512	8.789824	8.244983	8.315737	8.371109	6.960971	7.247277	7.561277	7.455685	7.405261	6.042455	8.383365	8.018538	8.602468	7.75861	7.418162	8.33814	7.644265	6.658523	7.430211	7.213237	7.286435	6.023192	Luteorin 7-(2''-sulfatoglucoside)_RT2	INCHIKEY:RADMEXUHLCJBEW-NFRVFMFJSA-N	C 21H 20O 14S	528.1	6.85	0
Cluster of Glucose isomerase from streptomyces rubiginosus	8.582532	8.403826	8.73159	8.599204	8.797665	8.370388	6.61655	5.022572	6.497061	5.618929			7.359789	8.206207	8.239418	8.350525	8.523592	8.362107	6.727987	6.525766	6.281407				Cluster of Glucose isomerase from streptomyces rubiginosus	HMDB:HMDB32295	C 17H 17ClN 2O 3S	364.1	1.18	0
Glucose isomerase from streptomyces rubiginosus	8.576606	8.403826	8.73159	8.593446	8.797665	8.362947	6.61655	5.022572	6.497061	5.618929			7.359789	8.206207	8.239418	8.350525	8.515468	8.355466	6.678554	6.524576	6.281407				Glucose isomerase from streptomyces rubiginosus	HMDB:HMDB32295	C 17H 17ClN 2O 3S	364.1	1.18	0
Xanthotoxol glucoside_RT1	6.714547			6.718819		6.60048											6.791519	6.543258	5.759743	3.962917					Xanthotoxol glucoside_RT1	HMDB:HMDB38626	C 17H 16O 9	364.1	1.73	0.16
Isopropyl 5Z-dodecenoate _RT2		6.768578	6.663178			6.548254	8.50911	6.721995	6.94982	8.617668			6.596794	8.369279			7.078441		7.220791	8.751115	8.688902	8.664411	8.588602	6.73707	Isopropyl 5Z-dodecenoate _RT2	INCHIKEY:FZKDUKQTAKMKBR-KTKRTIGZSA-N	C 15H 28O 2	240.2	12.99	0.16
Pentadecyl acetate_RT9																7.182271	6.47478								Pentadecyl acetate_RT9	INCHIKEY:AAAIZLQILBFRTJ-UHFFFAOYSA-N	C 17H 34O 2	270.3	14.55	0.1
Adenosine_RT6	7.216413	7.536098	7.399701	4.841297	7.38412	7.394364	7.609517	4.785734	7.343582	7.411525		4.915984	7.370333	7.576344		8.25239			8.224556	7.456717	7.846277	7.209126	7.272965	6.386281	Adenosine_RT6	CASNO:58-61-7	C 10H 13N 5O 4	267.1	14.18	0.53
Cluster of Tanacetol A_RT4	7.932628	7.928951	7.882193	7.674356	8.105885	7.777915	7.670835	8.056027	7.780342	7.765948	7.219477	8.40643	7.355565	7.556319	7.384799	7.831807	7.980851	7.65594	8.19988	8.248322	8.43221	7.725559	7.902357	7.859571	Cluster of Tanacetol A_RT4	HMDB:HMDB35722	C 17H 26O 4	294.2	10.91	0.06
Tanacetol A_RT4	7.932628	7.928951	7.882193	7.674356	8.105885	7.777915	7.670835	8.056027	7.780342	7.765948	7.219477	8.40643	7.355565	7.556319	7.384799	7.831807	7.980851	7.65594	8.19988	8.248322	8.43221	7.725559	7.902357	7.859571	Tanacetol A_RT4	HMDB:HMDB35722	C 17H 26O 4	294.2	10.91	0.06
Proparacaine										6.74205													6.701514		Proparacaine	HMDB:HMDB14945	C 16H 26N 2O 3	294.2	11.04	0.56
Neryl formate_RT1					8.668139					7.411681					8.692737										Neryl formate_RT1	HMDB:HMDB35156	C 11H 18O 2	182.1	8.34	0.59
9-HODE_RT3	7.99583	8.16214			7.675432		7.892172			8.132609		7.973296	7.947327	8.167961			9.041892			8.400904			8.446939	8.165944	9-HODE_RT3	INCHIKEY:NPDSHTNEKLQQIJ-ZJHFMPGASA-N	C 18H 32O 3	296.2	9.64	0.92
Furaltadone_RT7								7.322671											7.216026	6.713259		7.167744		7.191121	Furaltadone_RT7	CASNO:139-91-3	C 13H 16N 4O 6	324.1	12.05	0.18
9-HPODE_RT7	8.83868		8.881164	8.793392		7.73861	8.367105	8.646645		7.487846			7.787957	8.805368	8.400224	7.545478	7.981782	7.27834	7.103833	8.50113	8.679235	8.510187	7.34679	8.574082	9-HPODE_RT7	INCHIKEY:JGUNZIWGNMQSBM-KPWHUNMNSA-N	C 18H 32O 4	312.2	10.84	0.59
Sorbitan palmitate_RT2	7.988656	7.73538	7.918671	7.528529	7.933729							7.840656	7.9006				7.895461		8.135424	7.7786				7.344123	Sorbitan palmitate_RT2	INCHIKEY:IYFATESGLOUGBX-UHFFFAOYSA-N	C 22H 42O 6	402.3	16.35	0.27
myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)-_RT3	7.533657	5.734612	7.525789	6.210374	6.828437	7.135698	6.83058		7.021433	7.139803	7.616873	7.642047	7.042971	7.414818		6.634744			7.923808	7.005918			6.89776	6.529104	myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)-_RT3	CASNO:2582-79-8	C 24H 60O 6Si 6	612.3	10.5	0.5
Epicatechin_RT10													8.568648					8.371129							Epicatechin_RT10	HMDB:HMDB01871	C 15H 14O 6	290.1	10.39	0.55
Gallocatechin 4'-methyl ether_RT4	7.847978	7.702563	7.468434	7.72683	7.816636	7.088374	7.606698	7.273581		7.376354			7.085755		7.749898	7.467195	7.418738	7.036499	7.494725		6.636879				Gallocatechin 4'-methyl ether_RT4	INCHIKEY:ITDYPNOEEHONAH-DZGCQCFKSA-N	C 16H 16O 7	320.1	7.64	0.06
9S,10S,11R-trihydroxy-12Z-octadecenoic acid_RT5	7.866165	8.416204		7.634302	7.650626	7.72559		7.232294		7.57055		7.397774	7.458766				7.011697	7.851592		7.605804			8.050496		9S,10S,11R-trihydroxy-12Z-octadecenoic acid_RT5	INCHIKEY:JHGVFGJXFVIYSM-BSHMHQBXSA-N	C 18H 34O 5	330.2	11.08	0.54
dihydroquercetin_RT5	8.798594	8.949005	8.465104	9.175575	8.638898	8.46421	8.436634	8.300837	8.730967	8.655552	7.889965	8.387421	7.908947	8.608694	8.81734	8.579937	8.68999	8.269146	7.219582	8.102784	8.81751	6.610365	4.6082	7.254391	dihydroquercetin_RT5	INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N	C 15H 12O 7	304.1	7.7	0
Nitrobenzene_RT1	8.335492	8.323402	8.387107	8.31343	8.456301	8.199763	8.350238	8.2317	8.192472	8.388403	7.899076	8.017049	7.809786	8.154031	8.246679	8.347817	8.441923	8.456575	8.487131	8.483532	8.326918	8.462875	8.264113	8.203633	Nitrobenzene_RT1	HMDB:HMDB41950	C 6H 5NO 2	123	1.22	0.06
Polixetonium chloride_RT5					6.188396		6.848595	6.996084	6.690827	7.100168		7.234508	7.057964	6.212108					7.262449	7.12022	6.725267	7.071564	6.675755		Polixetonium chloride_RT5	HMDB:HMDB40985	C 10H 28Cl 2N 2OP 2	324.1	10.14	0.02
Lauric acid_RT4	9.445188	9.568037	9.685635	9.554579	9.63143	9.374296	9.709645	9.82715	9.593665	9.877514	9.497825	9.738043	9.515122	9.404664	9.56699	9.564365	9.719933	9.634314	9.859853	9.905257	9.919958	9.830519	9.723235	9.689256	Lauric acid_RT4	INCHIKEY:POULHZVOKOAJMA-UHFFFAOYSA-N	C 12H 24O 2	200.2	9.25	0.01
Cluster of CPA(16:0)_RT6	8.000683	8.181886	6.938086	5.638377	5.874998	7.872859	8.212225	8.798388	8.246259	8.909797	8.415245	8.124066			4.908204	8.748502	8.321342	7.861916	8.8711	8.185663	8.507522	8.296686	8.325076	8.306273	Cluster of CPA(16:0)_RT6	INCHIKEY:WLYRJURLXSFXRK-GOSISDBHSA-N	C 19H 37O 6P	392.2	15.96	0
CPA(16:0)_RT6	8.000683	7.872499	6.938086	5.638377	5.874998	7.872859	7.168802	7.160141	7.045082	8.814326	8.283681	7.679327			4.908204	8.431539	8.19277	6.176258	7.372519	7.153024	8.205759	8.296686	8.161636	8.306273	CPA(16:0)_RT6	INCHIKEY:WLYRJURLXSFXRK-GOSISDBHSA-N	C 19H 37O 6P	392.2	15.96	0
20, 22-Dihydrodigoxigenin_RT4		7.889054					8.171035	8.788281	8.218033	8.205021	7.832474	7.930831				8.462842	7.730001	7.852866	8.857099	8.143385	8.207223		7.82149		20, 22-Dihydrodigoxigenin_RT4	HMDB:HMDB60730	C 23H 36O 5	392.3	15.76	0
Dextromoramide_RT6	7.164636	7.104894	6.938086	5.638377	5.874998	6.668284	8.212225	8.365414	8.246259	8.261774	7.861272	8.03301			4.908204	8.447657	7.795462	7.861916	8.273065	8.185663	8.237301	7.227864	7.857857		Dextromoramide_RT6	CASNO:357-56-2	C 25H 32N 2O 2	392.2	15.95	0
1,2-Dilinolenoyl-sn-glycero-3-phospho-(1'-rac-glycerol)	6.271096	6.491582	6.741819	6.454198	6.375291	6.210892	5.110566	6.451516						7.278149	7.357947	6.31323	5.957979	6.016826	6.418731	6.572097	6.628423	5.824996	5.131179		1,2-Dilinolenoyl-sn-glycero-3-phospho-(1'-rac-glycerol)	CASNO:773049-97-1	C 42H 71O 10P	766.5	14.4	0.02
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone_RT6				7.076722	7.424257	7.416032		5.512239	7.470269	7.148231	6.63629	7.642058			7.147699	7.561486	7.176977	7.355046	8.787773	7.43185	7.338358	7.524409	7.135521	7.189684	1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone_RT6	HMDB:HMDB38153	C 15H 24O 4	268.2	15.62	0
NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT5	7.770344			7.419593	7.787776	7.415375		7.287075	7.0602			7.230534		7.205164	7.334983			7.312869	6.703393	7.095889	7.154154			7.385547	NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT5	INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N	C 16H 18O 8	338.1	9.68	0.52
Lactapiperanol C_RT4	7.497977	7.963159	7.90786	6.275842	7.51217	6.987514	8.075414	7.92551	7.562372	7.824038	8.024821	7.820524	7.406681		6.405886	7.533174	7.66301	7.200387	7.858158	8.037985	7.484859	7.957931	7.660102	7.860247	Lactapiperanol C_RT4	HMDB:HMDB33630	C 16H 26O 4	282.2	15.42	0
Mammea B/BD_RT1	6.862475	6.913457	7.191244	6.877253	8.114479	6.293784		6.799971	5.857067	6.37112		6.669519	6.567915	5.921003	6.250159	6.851968	8.392488	6.712467	6.586863	6.960751	6.812183	7.011201	6.91674	6.821582	Mammea B/BD_RT1	HMDB:HMDB34096	C 21H 26O 5	358.2	10.83	0.12
1-Isothiocyanato-7-(methylthio)heptane_RT4		4.772041	6.072774	5.467486	5.248274	5.219137	5.701688	6.419437	6.294253	5.659887	4.835866			5.273113	4.861805	5.804368	6.147113	6.481399	6.599562	6.270828	6.514927	6.746511	5.615404	6.192889	1-Isothiocyanato-7-(methylthio)heptane_RT4	HMDB:HMDB38440	C 9H 17NS 2	203.1	12.32	0
Quercetin 3,4'-dimethyl ether_RT5	8.465391	8.453937	8.40197	8.491804	8.761593	8.692131	7.471233		7.491855	7.886981			8.315183			8.77083	9.035965								Quercetin 3,4'-dimethyl ether_RT5	INCHIKEY:ZSPZNFOLWQEVQJ-UHFFFAOYSA-N	C 17H 14O 7	330.1	8.68	0
Densipolic acid_RT14	7.952134	8.390359			7.362372		9.329915		7.470007	9.27326			9.351228				8.979097			9.30771			8.937164		Densipolic acid_RT14	INCHIKEY:OKIDIWHWTIMACU-UYOLCUGSSA-N	C 18H 32O 3	296.2	16.04	0.99
Monolinolenin (9c,12c,15c)_RT11	8.981319	8.904298		8.858052			8.383503	9.001174	8.674906			8.386745		8.654297				8.980973		8.487654					Monolinolenin (9c,12c,15c)_RT11	CASNO:18465-99-1	C 21H 36O 4	352.3	15.14	0.4
PC 36:3_RT3										8.704084	7.784562	7.468823													PC 36:3_RT3	INCHIKEY:YXOGYAJJXSKRMY-HPUIVWOINA-N	C 44H 82NO 8P	783.6	16.15	0
Geraldol_RT4							6.978399		7.776577	8.025061								8.224662		7.227969	7.995898			7.210369	Geraldol_RT4	CASNO:21511-25-1	C 16H 12O 6	300.1	6.94	0.65
3-Ketoapotrichothecene_RT4	8.878616	8.894373		8.956601	9.105787	8.947414	6.704814						8.839605		8.941748	8.91537	9.049309	9.003371	7.830492	9.188193					3-Ketoapotrichothecene_RT4	HMDB:HMDB36550	C 15H 22O 3	250.2	10.57	0
Ascladiol_RT4							7.221714	6.49011		6.664876	6.719586	6.610967										7.548748	7.084122	6.765825	Ascladiol_RT4	HMDB:HMDB29610	C 7H 8O 4	156	5.71	0
7,8-Dimethoxycoumarin_RT7	7.050028	6.798758	6.822629	6.829184	7.403798	7.376812			6.732729	8.108187		7.668146				7.51187	7.553799					7.834612		7.72517	7,8-Dimethoxycoumarin_RT7	CASNO:2445-80-9	C 11H 10O 4	206.1	13.05	0.11
MLS002207275-01!_RT2	7.855011	7.596988		7.928248		7.927733	7.36091	7.298513								7.429086	7.580108	7.571344	7.471291	7.475917	7.312325	7.477693	7.3582		MLS002207275-01!_RT2	INCHIKEY:YTFVRYKNXDADBI-SNAWJCMRSA-N	C 12H 14O 5	238.1	9.3	0.09
Pentaporphyrin I_RT2	7.097109	6.833064	6.728457	6.348344	7.204865	6.652588	8.436383	8.41567	7.25871			7.442798	6.967929	6.882272	6.688665	7.183341	6.866287	6.848544	6.360202	6.314064		8.667903	7.36311	7.481378	Pentaporphyrin I_RT2	HMDB:HMDB00839	C 20H 14N 4	310.1	10.05	0
NCGC00381440-01!(2S,3S)-3-decyl-2-hydroxy-2-(3-methoxy-3-oxopropyl)butanedioic acid_RT3	6.865152	6.540002	6.831512	5.439683	6.989849		7.407946	7.589731	6.824053	6.885107	5.99826	6.796635		6.205641	5.377764	6.539573	6.811027	5.457505	7.403009	7.494734	7.61066	7.168708	6.925374	6.830999	NCGC00381440-01!(2S,3S)-3-decyl-2-hydroxy-2-(3-methoxy-3-oxopropyl)butanedioic acid_RT3	INCHIKEY:GTLYLWQDKQVONL-KDOFPFPSSA-N	C 18H 32O 7	360.2	15.92	0.01
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT4		6.57897	6.888317	5.854922	6.797274	6.291971	6.129294	6.258214	5.837955	5.500788		4.96409	6.804125	5.443107	5.882237			6.342391	6.501952	6.640862	6.44021	6.357666	6.395033	6.342844	N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT4	HMDB:HMDB32224	C 18H 21N 3O 4	343.2	10.71	0.11
3-Methylbutyl 3-oxobutanoate_RT3	8.593033		8.830318	9.026491	8.800075	8.113323								8.1971		8.629709		8.830598							3-Methylbutyl 3-oxobutanoate_RT3	HMDB:HMDB36396	C 9H 16O 3	172.1	10.56	0.02
MG 15:1_RT11	7.422466	7.360084	7.708544	7.088701	7.579432	7.444703	8.178793	7.655167	7.646122	7.565132	7.177217	7.587482	7.691891	7.755016	7.764285	7.944638	7.519402		7.876312	7.741438	7.718688	7.813335	7.444839	7.291781	MG 15:1_RT11	INCHIKEY:XRWNOCDEVOKWAS-GAFIJXMBNA-N	C 18H 34O 4	314.2	14.8	0.38
Methylthiomethyl 2-methylbutanethiolate_RT1	8.630011	8.531355	8.40925	8.600508	8.864558	8.422832	8.2592	8.279924	8.328678	8.471514	7.879504	8.278086	8.003146	8.178944	8.317677	8.676034	8.753055	8.461629	8.421431	8.935038	8.378809	8.497365	8.200754	8.014433	Methylthiomethyl 2-methylbutanethiolate_RT1	HMDB:HMDB31714	C 7H 14OS 2	178	1.16	0.05
Acipimox_RT1	7.564411	7.828484	8.274566	8.109698	8.198477	8.333205	8.992519	9.385348	8.861055	9.312624	9.41385	9.217985	9.238074	9.026508	9.094512	8.822855	9.19052	9.110553	9.178904	9.528273	9.307775	9.376225	9.398107	9.403259	Acipimox_RT1	CASNO:51037-30-0	C 6H 6N 2O 3	154	1.28	0
11R-HEPE_RT2								4.816486										7.539675		6.761605	5.497325	4.111388			11R-HEPE_RT2	HMDB:HMDB12534	C 20H 30O 3	318.2	10.79	0.31
Boldione_RT1				7.348983		7.405055		8.934226			8.539569		7.329171	7.570892	7.753692				8.463972	8.188803	8.092298	7.778597		7.908312	Boldione_RT1	CASNO:897-06-3	C 19H 24O 2	284.2	13.81	0.2
14(15)-EpETE_RT1	7.267761	6.933991	7.574204	7.366432	7.776026	7.07341	6.618962	7.297144	7.265726	7.101042	6.802729		7.471461	7.743138	7.75736	7.931468	8.402397	7.573743	7.331298	7.633306	7.490356	8.030541	7.652785	6.906256	14(15)-EpETE_RT1	CASNO:131339-24-7	C 20H 30O 3	318.2	9.6	0.03
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoric acid_RT3				7.200962			9.441918		6.796205				6.077498		7.547147		7.088627	4.971487				7.533975	8.42932		1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoric acid_RT3	INCHIKEY:YQMUIZXKIKXZHD-BCTRXSSUSA-N	C 37H 69O 8P	672.5	15.78	0.27
Cluster of PA(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))_RT1			6.861281		5.338531	6.939164							6.899363	7.09513	5.993911										Cluster of PA(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))_RT1	INCHIKEY:RNHCEAMJGSBONI-MNBHVDADSA-N	C 41H 67O 8P	718.5	13.15	0.02
PA(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))_RT1			6.861281		5.338531	6.939164							6.899363	7.09513	5.993911										PA(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))_RT1	INCHIKEY:RNHCEAMJGSBONI-MNBHVDADSA-N	C 41H 67O 8P	718.5	13.15	0.02
MGDG 32:6_RT1					5.338531								6.899363		5.993911										MGDG 32:6_RT1	INCHIKEY:HOFCIGFSMJYNCB-MXKRLCGXSA-N	C 41H 66O 10	718.5	13.04	0.04
SQDG 36:6_RT2	7.609319	7.863403	7.917327	7.774504	7.879114	7.827363	5.544813	6.403123	5.361913				7.718362	7.741818	7.883751	7.339501	7.481481	7.767399	7.261925	7.007791	7.074155	6.933305	7.001181	5.861844	SQDG 36:6_RT2	INCHIKEY:WCYYHOGCQFWUEZ-NRRULCBHSA-N	C 45H 74O 12S	838.5	13.83	0
Cappariloside B_RT1	5.78526	6.468946	5.690139	6.4823	6.411164	6.041472	7.546285	7.825978	7.685273	8.156164	7.488086	7.947483	7.167304	7.452787	7.247627	6.566684	6.822382	6.540793	8.006113	7.638952	7.73592	8.008725	7.979385	7.204682	Cappariloside B_RT1	HMDB:HMDB34938	C 22H 28N 2O 11	496.2	10.29	0
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE_RT2					7.884865	8.141103	8.296819	8.302139	8.089487		8.482211	8.27905	8.034523								8.114414				NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE_RT2	INCHIKEY:MXNRLFUSFKVQSK-UHFFFAOYSA-N	C 9H 20N 2O 2	188.2	2.43	0.03
Cluster of Sorbitan laurate_RT2	6.772614	6.744393	6.575743	6.902442	6.730647	7.746142	6.971272	6.559107	7.172459		6.484968	6.516146	6.907926	7.498303	6.679664	6.730414		6.867648	7.120356	7.269475	7.327748	6.208781	6.941905	6.818281	Cluster of Sorbitan laurate_RT2	INCHIKEY:LWZFANDGMFTDAV-UHFFFAOYSA-N	C 18H 34O 6	346.2	11.12	0.09
Sorbitan laurate_RT2	6.772614	6.744393	6.575743	6.902442	6.730647	7.746142	6.971272	6.559107	7.172459		6.484968	6.516146	6.598795	6.869077	6.679664	6.730414		6.867648	7.120356	7.101996	7.132544	6.208781	6.315651	6.818281	Sorbitan laurate_RT2	INCHIKEY:LWZFANDGMFTDAV-UHFFFAOYSA-N	C 18H 34O 6	346.2	11.12	0.07
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid_RT3	6.772614	6.744393	6.575743	6.902442	6.730647	6.940885	6.489528	6.559107	6.977234		6.484968	6.516146	6.907926	7.498303	6.679664	6.730414		6.867648	6.752923	7.107989	7.124481	6.208781	6.941905	6.446847	9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid_RT3	INCHIKEY:OMGHMRGMXCUWQA-BUHFOSPRSA-N	C 18H 34O 6	346.2	11.01	0.15
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid_RT4						7.672185	6.797473		6.731248										6.87691	6.761582	6.900355			6.577818	9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid_RT4	INCHIKEY:XKOSMZYONOMNMT-BUHFOSPRSA-N	C 18H 34O 6	346.2	11.3	0.17
Sorbitan laurate_RT3													6.614848	7.382055						6.774599	6.886501		6.824741		Sorbitan laurate_RT3	HMDB:HMDB29885	C 18H 34O 6	346.2	11.08	0.18
Dambonitol_RT1			7.119249					7.454456		7.017981			7.27297	7.530288	7.810799					6.512664	7.933798		7.206992		Dambonitol_RT1	HMDB:HMDB33942	C 8H 16O 6	208.1	1.23	0.13
3-Hydroxy-2H-pyran-2-one_RT1	7.159154	7.423226	7.394794	7.302323	7.586484	6.659933	8.056643	7.754626	7.446632	7.808493	7.752341	7.529073	7.234608	7.287259	7.238763	6.86655	7.580604	7.283192	8.065686	8.30314	7.331719	8.349072	7.590811	7.623979	3-Hydroxy-2H-pyran-2-one_RT1	HMDB:HMDB32994	C 5H 4O 3	112	1.06	0.07
Dibutyl phthalate_RT6								8.404587		7.927431	6.485986	7.363248												7.666604	Dibutyl phthalate_RT6	CASNO:84-74-2	C 16H 22O 4	278.2	18.73	0.23
Anandamide (18:3, n-3)_RT4	7.108353	6.957108	6.91122	6.793378	6.933918	7.039365							6.534238	7.162843	6.670616	7.064461	7.428426	7.15691	6.963633						Anandamide (18:3, n-3)_RT4	INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N	C 20H 35NO 2	321.3	13.21	0
Cluster of PI(16:0/18:1(9Z))_RT3	6.957958	7.593135	7.546539	7.944666		7.354777		7.183122	7.337271	6.837894		6.602873	8.120611	7.59576	7.633173		7.9546		8.102201	7.889469	8.17871	7.906301		7.127984	Cluster of PI(16:0/18:1(9Z))_RT3	HMDB:HMDB09783	C 43H 81O 13P	836.5	14.52	0.12
PI(16:0/18:1(9Z))_RT3	6.957958	7.593135	7.546539	7.944666		7.354777		7.183122	7.255022	6.779188		6.588689	8.120611	7.59576	7.633173		7.9546		8.102201	7.889469	8.17871	7.906301		7.127984	PI(16:0/18:1(9Z))_RT3	HMDB:HMDB09783	C 43H 81O 13P	836.5	14.52	0.11
PG(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2								6.833137	6.574144	5.939773		5.109821	8.026608		7.18001		7.863499			7.559887	7.737424				PG(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:QAHNTDWPJYCSSH-KOUNHPINSA-N	C 47H 81O 10P	836.6	14.14	0.22
Amitenone													7.247122		7.18001										Amitenone	HMDB:HMDB29550	C 53H 72O 8	836.5	14	0.01
Dibutyl phthalate_RT7																	6.365682	6.362586							Dibutyl phthalate_RT7	CASNO:84-74-2	C 16H 22O 4	278.2	19.65	0.01
L-Targinine_RT2							8.875134	8.764009	8.527854	8.656408	8.391905	8.102562				8.419238	8.605927	8.6182	8.890519	8.591462		8.801186	8.790444	8.84255	L-Targinine_RT2	HMDB:HMDB29416	C 7H 16N 4O 2	188.1	3.29	0
Prosafrinine_RT1		7.037994		6.782293	6.874526	7.21207	6.59474		6.910999	7.6131	5.982945		6.680576		7.35041	7.372386	7.208093	7.109044		6.617431	6.641213	6.109783	6.58224	6.416777	Prosafrinine_RT1	INCHIKEY:FNYMOMSUWLCHBY-UXLLHSPISA-N	C 17H 33NO 2	283.3	10.79	0.48
Diethyl phthalate_RT1	9.317707			9.449621		9.269222	9.540279		9.440168			9.521301												9.494658	Diethyl phthalate_RT1	CASNO:84-66-2	C 12H 14O 4	222.1	11.19	0.43
9Z,11E,13E-Octadecatrienoic acid methyl ester_RT2													6.412095	6.443423		8.062716	6.850394				6.578139				9Z,11E,13E-Octadecatrienoic acid methyl ester_RT2	CASNO:4175-47-7	C 19H 32O 2	292.2	14.43	0.1
Leu-Ile-Arg_RT3		7.644321	8.1237	7.737065	7.975841	7.753852	8.38563		8.499254	8.176712	7.777753	7.914953		6.20851	8.205334	8.210778		7.835023	8.30661	7.870224	8.244729	8.061518	7.741261	8.161838	Leu-Ile-Arg_RT3	INCHIKEY:AVEGDIAXTDVBJS-UHFFFAOYSA-N	C 18H 36N 6O 4	400.3	15.56	0.62
Starch acetate_RT3	6.317341	6.211791	5.773293	6.120497	5.565901	5.661451	4.80498		4.840857		4.832088			6.010012	5.498082	5.797781	6.151551	6.246799		6.213487	4.847829	6.109787	5.664314		Starch acetate_RT3	HMDB:HMDB29891	C 12H 18O 9	306.1	12.22	0.03
gamma-Eudesmol rhamnoside_RT7	8.092008	7.232404	8.747716		7.593493	7.742521	8.488168	6.926791			7.538616	7.393307	6.771475			7.936689	7.816674		9.057168	7.226058			7.111992		gamma-Eudesmol rhamnoside_RT7	HMDB:HMDB37961	C 21H 36O 5	368.3	15.53	0.45
9-hydroxy-12,13-epoxy-10-octadecenoic acid_RT15						6.617976								6.540098		7.589056				6.983003					9-hydroxy-12,13-epoxy-10-octadecenoic acid_RT15	INCHIKEY:WCCLYKMJXGYGEN-BUHFOSPRSA-N	C 18H 32O 4	312.2	14.52	0.66
Cluster of 5'-METHYLTHIOADENOSINE	7.031085	7.486356	7.892241	7.380878	7.586562	7.860443	7.687379	7.746984	7.571586	7.866045	7.202425	7.670697	7.364343	7.499712	8.198438	7.534983	8.029062	7.920924	7.575772	7.576331	7.590474	7.662502	7.87905	7.520748	Cluster of 5'-METHYLTHIOADENOSINE	INCHIKEY:WUUGFSXJNOTRMR-UHFFFAOYSA-N	C 11H 15N 5O 3S	297.1	7.67	0.89
5'-METHYLTHIOADENOSINE	7.031085	7.055374	7.362205	6.773976	7.586562	7.213682	7.687379	7.746984	7.570824	7.866045	7.202425	7.670697	7.364343	7.495973	7.540008	7.52425	7.328726	7.112678	7.575253	7.576331	7.590474	7.662131	7.87905	7.520748	5'-METHYLTHIOADENOSINE	INCHIKEY:WUUGFSXJNOTRMR-UHFFFAOYSA-N	C 11H 15N 5O 3S	297.1	7.67	0.05
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one_RT3	7.031085	7.486356	7.892241	7.380878	7.586562	7.860443	7.687379	7.746984	7.570824	7.866045	7.202425	7.670697	7.364343	7.495973	8.198438	7.52425	8.017544	7.901807	7.575253	7.576331	7.590474	7.662131	7.87905	7.520748	Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one_RT3	HMDB:HMDB37297	C 13H 15NO 7	297.1	7.72	0.91
Albendazole sulfone_RT3		7.285217	7.740371	7.257542		7.749437			4.81572					5.432845	8.090773	5.922583	7.932493	7.84752	4.652591			4.593899			Albendazole sulfone_RT3	CASNO:75184-71-3	C 12H 15N 3O 4S	297.1	7.97	0.04
9-heptadecylenic acid_RT3	8.354862	8.292521	8.24036	8.172312	8.198895	8.204094	8.095626	8.089626	8.226615	8.10754	7.678634	8.182063	7.858566	8.490421	8.299361	8.297854	8.332264	8.348927	8.203806	8.176079	8.307468	8.030457	8.250459	8.120501	9-heptadecylenic acid_RT3	INCHIKEY:QSBYPNXLFMSGKH-HJWRWDBZSA-N	C 17H 32O 2	268.2	11.02	0.31
7-Hydroxy-6-methyl-2H-1-benzopyran-2-one_RT12				8.892948		8.791676		9.104115							8.878958										7-Hydroxy-6-methyl-2H-1-benzopyran-2-one_RT12	HMDB:HMDB32990	C 10H 8O 3	176	28.56	0.39
1'-Acetoxyeugenol acetate_RT6	7.971283	7.822049	7.847714	7.702048	8.185865	7.995909	7.695827	7.890002	7.689852	8.114093	7.700948	8.378965	7.460208	7.704734	7.799306	7.661384	7.80087	7.740878	7.968573	7.82186	8.013107	7.479629	7.675573	7.583478	1'-Acetoxyeugenol acetate_RT6	HMDB:HMDB36544	C 14H 16O 5	264.1	10.82	0.05
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT4			8.558486	8.889246		8.650232			8.735269	8.998145	8.835256			8.64428	8.902531	8.889134				8.955104				8.84451	Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT4	HMDB:HMDB30132	C 39H 62O 13	738.4	9.96	0.92
25-hydroxy-16,17,23,24-tetradehydrovitamin D3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol_RT4					8.878372	8.480566	9.212248		8.929083		8.823824	9.116114	8.5259	8.244444				8.493454		9.173556	9.256161		9.136806	9.006323	25-hydroxy-16,17,23,24-tetradehydrovitamin D3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol_RT4	INCHIKEY:BHWGGPXSQWTJKO-FRHDWKPBSA-N	C 27H 40O 2	396.3	12.09	0.43
Urolithin C_RT3	7.672114	7.604486	7.604963	7.743155	7.50639	7.114929	7.179848	6.314428	6.906023	6.943681	5.899238	6.404418	7.550654	7.50316	7.702933	6.937586		7.123135	7.001964	7.045606	6.501355				Urolithin C_RT3	HMDB:HMDB29218	C 13H 8O 5	244	7.48	0
octadeca-9Z,11E,15Z-trienoic acid_RT3	8.076077	8.140231	8.307736	8.134079	9.099707	8.490232							8.311394	8.533902	9.082229	9.055585									octadeca-9Z,11E,15Z-trienoic acid_RT3	INCHIKEY:WTMLOMJSCCOUNI-QQFSJYTNSA-N	C 18H 30O 2	278.2	8.51	0.02
DGTS 26:1_RT5																					6.93398		7.039315		DGTS 26:1_RT5	INCHIKEY:FASWKTHNCIEXTM-BSYVCWPDSA-N	C 36H 67NO 7	625.5	14.07	0.55
DL-2-hydroxy stearic acid_RT3			8.311918	7.909345		7.968164					7.443919			7.953332	8.039042	8.322621	8.485754	8.354271			8.372726				DL-2-hydroxy stearic acid_RT3	INCHIKEY:KIHBGTRZFAVZRV-UHFFFAOYSA-N	C 18H 36O 3	300.3	11.94	0.04
(6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one_RT4	8.168813	8.5512	9.263264	8.625668	9.100982	8.73821	9.467595	9.651491	9.300737	9.814651		9.453345				8.980128	8.856264	8.997566	9.692032	9.831474	9.614803	9.40456	9.419575	9.38012	(6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one_RT4	INCHIKEY:CIYNDEHOHLAUJG-BBMMVLKRSA-N	C 27H 42O 3	414.3	12.11	0
G1Cer 32:4	6.698398	6.441634	6.411058	6.438602	6.302701	6.042456								6.952548	6.449895	4.680596	6.403531	6.149937							G1Cer 32:4	INCHIKEY:BGHZCKXIXDMQFA-TYYNNWHMNA-N	C 38H 67NO 8	665.5	18.43	0
3-Methylazelaic acid_RT6	8.061293	7.498601	7.868155	7.788763	8.49686		7.372005			7.028825			7.562189	7.817648			7.029664	8.008032	7.589441		7.049554		6.718063		3-Methylazelaic acid_RT6	HMDB:HMDB59754	C 10H 18O 4	202.1	11.02	0.22
Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT3		8.980721	8.700029		8.970266	8.612599	8.771395	9.020586	8.509329			8.840172	8.802661			8.448091	9.025101	8.596224	8.81949	8.669981	8.954492	8.832071	8.95338		Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT3	HMDB:HMDB33803	C 39H 62O 13	738.4	9.84	0.72
Kaempferol 3-glucosyl-(1->2)-[glucosyl-(1->3)-rhamnoside]	7.823673	7.165972	7.935506	6.908719	7.172503	7.182345	5.686508	4.476552	5.954316	4.969747			6.516613	7.67929	6.913421	7.111977	8.019504	7.076463	4.553047	5.262519		5.726062	4.967768		Kaempferol 3-glucosyl-(1->2)-[glucosyl-(1->3)-rhamnoside]	INCHIKEY:YSBRVZWBIMCUQV-FEKGISAASA-N	C 33H 40O 20	756.2	5.63	0
(+)-3beta-Hydroxy-ursan-28-oic acid_RT6			5.229596				7.572701	7.641595	7.094397	7.694046	7.567577	7.393779	6.920228						7.022201	6.860706	7.518265	7.127129	6.92395	7.153076	(+)-3beta-Hydroxy-ursan-28-oic acid_RT6	INCHIKEY:USGWNZHHTABDDB-KZXHQYACSA-N	C 30H 50O 3	458.4	17.8	0
Methyl 4-tert-butylphenylacetate_RT2	8.1257	8.111753		8.048206		8.235734	7.160937	7.480794	7.151378		7.467375	7.184316				7.747853			7.774586			7.694482	7.478378	7.166549	Methyl 4-tert-butylphenylacetate_RT2	HMDB:HMDB36240	C 13H 18O 2	206.1	7.37	0.39
Genipic acid_RT2	7.947455	7.353849	7.936536	7.98338	7.978533	8.504241	7.996988	7.916463	7.816486	7.948691	8.187422	7.929952	7.415933	7.494121	8.023138	8.678313	8.130075	7.493826	7.958775	7.859687	7.987771	7.685273	7.829136	7.731021	Genipic acid_RT2	HMDB:HMDB36072	C 9H 12O 4	184.1	7.32	0.39
5,8,11,14-Docosatetraynoic acid	6.572631	6.548673	6.756892	6.595961	6.562248	6.743676							6.564833	6.680346	6.949116	6.788777	6.435226	6.816539							5,8,11,14-Docosatetraynoic acid	INCHIKEY:GVGOPWDYQYWCIZ-UHFFFAOYSA-N	C 22H 28O 2	324.2	12.81	0
Isomyristicin_RT7							8.916232	9.121327	8.378587	9.105205	8.34718	9.008919												8.92938	Isomyristicin_RT7	HMDB:HMDB35275	C 11H 12O 3	192.1	11.78	0
15S-HpEPE_RT6		9.506142	9.478579		9.677128										9.504594										15S-HpEPE_RT6	INCHIKEY:FPMFSFWYWZLDKP-XWJJKCKWSA-N	C 20H 30O 4	334.2	22.59	0.35
Leucocyanidin_RT6				8.593367			8.003663	7.809357	7.999248			7.872958	8.358168		8.525998		8.19568		8.07041	7.808653	7.56323				Leucocyanidin_RT6	INCHIKEY:SBZWTSHAFILOTE-UHFFFAOYSA-N	C 15H 14O 7	306.1	7.67	0.29
Methyl (Z)-2-decene-4,6,8-triynoate_RT3	6.901028	6.960286	6.94082	6.573257	7.022775	7.159701	6.265134	6.647563	6.507989	6.920166	6.734863	7.49953	6.087468	6.526501	7.031582	6.527089	6.536992	6.95534	7.118216	6.452639	6.669148	6.154452	6.363313	6.257426	Methyl (Z)-2-decene-4,6,8-triynoate_RT3	HMDB:HMDB33765	C 11H 8O 2	172.1	10.83	0.07
Citronellyl anthranilate	7.062154	6.993088	6.903952	6.888664	6.848267	6.941959	6.923325	6.854449	6.772676	6.756674	6.803993	6.836085	6.569307	6.784909	6.901084	6.934547	7.015332	7.017848	6.896757	7.044111	6.945528	7.005541	6.986248	6.851448	Citronellyl anthranilate	HMDB:HMDB32208	C 17H 25NO 2	275.2	11.01	0.02
Sesamol_RT7			8.05754	8.035732	8.328899	8.027422	8.093014			8.563479	7.63728	8.353367	8.397253	7.663139		8.231145	7.913411	7.837829							Sesamol_RT7	HMDB:HMDB33812	C 7H 6O 3	138	7.77	0.04
SUCROSE_RT5		5.580847			7.102723								7.673027	6.504371											SUCROSE_RT5	INCHIKEY:CZMRCDWAGMRECN-UHFFFAOYSA-N	C 12H 22O 11	342.1	8.49	0.15
Glicoisoflavanone_RT2	7.305732	6.754645	7.168725	6.865506	6.884352	6.88627	6.774044	6.519035	6.630293	6.821288	6.919056	6.449628	6.690419	7.205275	6.890756	6.93678	6.707522	6.811251	6.63145	5.966098	6.197126	6.435694	6.314139	6.072289	Glicoisoflavanone_RT2	HMDB:HMDB35427	C 22H 24O 6	384.2	8.1	0
MG 15:0_RT3		7.818524	7.45365	7.446858	7.541606				7.582459	6.9576		6.882119	6.881171	7.841255	7.753987	7.904053	7.748153	7.695935	7.585326	7.442977			7.452693	7.288125	MG 15:0_RT3	INCHIKEY:QSKPZDMBULYMDQ-AGDOHHJYNA-N	C 18H 36O 4	316.3	11.35	0.34
beta-Vatirenene_RT9			8.09993				7.935044										8.253986	8.211267		8.236572					beta-Vatirenene_RT9	HMDB:HMDB59676	C 15H 22	202.2	24.65	0.26
Spinosin B_RT2	7.581626	7.382201				7.59662							7.689303		7.092024				4.202333						Spinosin B_RT2	HMDB:HMDB37464	C 38H 40O 18	784.2	8.68	0.1
Stearoylglycine_RT3	6.795541	7.143709	6.585746	6.644181		6.906011			6.71937					6.994631	6.729424			7.133389			6.717618	7.311998		6.804552	Stearoylglycine_RT3	HMDB:HMDB13308	C 20H 39NO 3	341.3	13.75	0.5
Glycerol 1-myristate_RT3	8.306983	8.446833	8.534394	8.075524	8.261016	8.22016	8.491722	8.606259	8.416724	8.580432	8.238996	8.404313	8.363364	7.982797	8.30485	8.42738	8.430668	8.468198	8.475277	8.487076	8.458064	8.729659	8.289085	8.373105	Glycerol 1-myristate_RT3	CASNO:589-68-4	C 17H 34O 4	302.2	14.83	0.09
DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT4	6.264162	6.554473	6.786495	6.581527	6.063258								7.17394	7.037346	7.217454	4.66973	4.545121	5.703399		5.480512	4.804319				DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT4	HMDB:HMDB07143	C 39H 64O 5	612.5	19.74	0
Dioctyl phthalate_RT2							9.870293																		Dioctyl phthalate_RT2	CASNO:117-84-0	C 24H 38O 4	390.3	7.08	0.47
2'',6''-Di-O-acetylononin_RT6	7.606712		8.238726		7.825152	8.091893	7.367019		7.428139	7.619137	8.421474	8.645942	7.428934			7.537425	8.145106	8.061127	7.742854	8.625535	8.634873		8.602585	8.337863	2'',6''-Di-O-acetylononin_RT6	HMDB:HMDB39925	C 26H 26O 11	514.1	10.95	0.12
Polypodoside A_RT1			8.280458		8.116952		8.396957	8.375362	8.332522		8.606695			8.222069			8.181712	8.143463				8.338781	8.372301		Polypodoside A_RT1	HMDB:HMDB34053	C 45H 72O 17	884.5	9.36	0.27
6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide_RT2	6.694053	7.746011	7.355535	5.627553	5.644541	5.73372	7.381136	6.994149	6.978338	7.049051	6.216536	7.269127			4.867537	6.937606	6.781885	6.326948	7.201747	7.09735	7.060019	7.314763	6.523066	6.736648	6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide_RT2	HMDB:HMDB36979	C 16H 24O 4	280.2	16.13	0
O-(17-carboxyheptadecanoyl)carnitine	7.814877	7.854291	7.944583	7.542491	7.706093	7.760269	8.254161	8.009997	7.875345	7.975616	7.701245	7.819237	7.46683	7.444264	7.588516	8.047764	7.93823	7.866789	7.98019	7.953305	7.902248	7.962169	7.898164	7.823741	O-(17-carboxyheptadecanoyl)carnitine	INCHIKEY:ULCCGBCYWCYNIC-UHFFFAOYSA-N	C 25H 47NO 6	457.3	15.06	0
9-nitro-9E-octadecenoic acid_RT2	6.827478			6.811596	6.782397											6.7728		7.403352							9-nitro-9E-octadecenoic acid_RT2	INCHIKEY:CQOAKBVRRVHWKV-SAPNQHFASA-N	C 18H 33NO 4	327.2	7.24	0.15
Cluster of GlcCer(d16:2(4E,6E)/24:0(2OH))_RT2							7.502851														7.124709				Cluster of GlcCer(d16:2(4E,6E)/24:0(2OH))_RT2	INCHIKEY:AQVYAADESMMIQR-QSSMQLDISA-N	C 46H 87NO 9	797.6	16.16	0.53
GlcCer(d16:2(4E,6E)/24:0(2OH))_RT2							7.502851														7.124709				GlcCer(d16:2(4E,6E)/24:0(2OH))_RT2	INCHIKEY:AQVYAADESMMIQR-QSSMQLDISA-N	C 46H 87NO 9	797.6	16.16	0.53
PC(20:2(11Z,14Z)/P-18:0)_RT2							7.502851																		PC(20:2(11Z,14Z)/P-18:0)_RT2	HMDB:HMDB08358	C 46H 88NO 7P	797.6	16.19	0.47
Glucosamine_RT1	9.936376	9.998417	9.997025	10.0809	10.28988	9.970984	9.576461	9.622591	9.694293	9.848358	9.306104	9.593587	9.296814	9.545038	9.710123	10.08938	10.16557	9.964606	9.817843	9.98667	9.85731	9.622761	9.529919	9.267782	Glucosamine_RT1	INCHIKEY:MSWZFWKMSRAUBD-QZABAPFNSA-N	C 6H 13NO 5	179.1	1.22	0
Crotin (chalcone)_RT4	6.978064	6.815707	6.577859	6.710614	7.152193	6.888518	7.622873	7.508639	7.270459	7.753932	7.264785	7.568862			6.899735	6.876576		7.066717	7.512743	7.287916	7.296082	7.388878	7.131975	7.014228	Crotin (chalcone)_RT4	INCHIKEY:VPFUWHKTPYPNGT-UHFFFAOYSA-N	C 20H 20O 5	340.1	8.97	0
(S)-Curzeone_RT2	7.665783	7.841527	7.452046	7.472347	7.830921	7.32608	7.497802	7.014144	6.828813	7.156603	7.01809	7.240046	7.944267	7.617956	7.699565	7.70515	7.396976	7.646757	7.385193	7.488148	7.49548	7.406155	7.361969	7.539856	(S)-Curzeone_RT2	HMDB:HMDB33878	C 15H 16O 2	228.1	11.95	0.01
Palmitoylglycine_RT8	5.99734	6.103657	6.12847	6.215635	5.842844	5.981716	7.156689	7.196837	7.184274	6.989694	6.643548	6.605169		6.016117	6.297519	6.262653	6.438061	6.526779	6.420941	6.654181	6.894	6.775958	7.228913	7.290734	Palmitoylglycine_RT8	HMDB:HMDB13034	C 18H 35NO 3	313.3	20.79	0
(3S,7R)-iso-jasmonic acid_RT10	6.999497	7.35928	7.186124	7.30752	7.266616	7.41701	7.145088	7.430243		7.255486	7.32632	7.505476	6.281797		7.022214	7.594119	7.255111	6.954722	7.762839	7.071225	6.693461	6.943984	7.017234		(3S,7R)-iso-jasmonic acid_RT10	INCHIKEY:ZNJFBWYDHIGLCU-RWCMCFKCSA-N	C 12H 18O 3	210.1	15.59	0.17
6-Methoxymellein_RT6	8.420216			8.37006	8.58549			7.602693		7.867413	8.264362	8.441047			8.491376										6-Methoxymellein_RT6	HMDB:HMDB38510	C 11H 12O 4	208.1	9.64	0.1
(R)-Bitalin A_RT4	7.645593	7.891555	7.213921	8.250142	7.632202	7.677148	8.3318	7.635038	8.210443	8.106239	7.64891	7.814027	7.31071	7.586985	7.714631	7.45201	8.383344	7.38437	7.715302	7.475409	7.617965	7.62587	7.363803	7.302159	(R)-Bitalin A_RT4	HMDB:HMDB40358	C 13H 14O 3	218.1	10.13	0.34
NCGC00347790-02!2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid							7.107111	7.201713	6.826825	7.070164		6.976515							7.394854	7.035444	7.34745	7.139684			NCGC00347790-02!2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid	INCHIKEY:IOMBMOCSWVAYQU-UHFFFAOYSA-N	C 38H 63NO 11	709.4	13.96	0
8-methyl-octadecanoic acid_RT2	8.161999	8.200354	8.280994	8.210496	8.261303	8.114617	8.288609	8.38261	8.178104	7.759885			8.120378	8.06474	8.136093		7.768606	8.295973	8.462372	8.515027	8.445589	8.366752	8.458315	8.341806	8-methyl-octadecanoic acid_RT2	INCHIKEY:DSIUZBLIPJBAMZ-UHFFFAOYSA-N	C 19H 38O 2	298.3	12.5	0
N2,N2-Dimethylguanosine_RT1	6.826295	6.803476	6.874897	6.773177	6.77092	6.840477	6.450316	6.250821	6.405542	6.628145	6.6756	6.575564	6.55193	6.430199	6.842513		6.293127	6.695283	5.957971	6.216255	5.88958		6.135626	6.457737	N2,N2-Dimethylguanosine_RT1	HMDB:HMDB04824	C 12H 17N 5O 5	311.1	5.52	0.01
(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione_RT2	7.473212	7.355207	7.339214	7.13429	6.932605	7.047238							7.267957	7.254446	7.404109	6.938333	6.808135	6.854877	4.788922						(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione_RT2	HMDB:HMDB40970	C 40H 52O 2	564.4	17.27	0
G1Cer 30:3_RT5							6.819512	6.984324	6.811429	7.163677	6.970356								7.188684	7.818404	7.372496	7.21353		6.644519	G1Cer 30:3_RT5	INCHIKEY:YJCRHORTUPHXHN-HUWATAKONA-N	C 36H 65NO 8	639.5	13.58	0
N-Hexadecanoylpyrrolidine	6.755828	6.77015	6.363378	6.570941	6.77326	6.604639	6.369149	7.265742	6.095332	6.665497		6.645583	7.196567	7.043017	7.12907	6.397856	6.380812	7.491374	6.607873	7.19651	6.127324	6.381797	5.64726	5.388793	N-Hexadecanoylpyrrolidine	HMDB:HMDB32740	C 20H 39NO	309.3	17.88	0.17
(+)-beta-Phellandrene_RT11									8.676988					8.430962											(+)-beta-Phellandrene_RT11	HMDB:HMDB41634	C 10H 16	136.1	29.01	0.54
Scoparin_RT3	6.908818	6.696435	7.163985			7.621318		4.518092	5.488715			4.622178		6.517026								6.794295			Scoparin_RT3	INCHIKEY:YXHFXGHAELQJGK-OEMYLOCWSA-N	C 22H 22O 11	462.1	7.38	0.08
2-Methyl-2-phenyl-undecane_RT2	7.709045		7.71508	7.533646	7.893555	7.917927	7.716599	8.375154	7.51129	8.306123	7.134263	7.191981	7.922105	7.55196	7.682292	8.077145	8.302166	8.257585	8.383092	8.463886	8.031307	8.362309	8.25819	7.064093	2-Methyl-2-phenyl-undecane_RT2	HMDB:HMDB13820	C 14H 22	190.2	11.88	0.28
N-hydroxy arachidonoyl amine_RT6							4.791436	7.083861		5.50691	6.654773	5.587151				5.158304	5.862609	4.979684	6.843321		6.748883	6.565631	7.181066	6.602962	N-hydroxy arachidonoyl amine_RT6	INCHIKEY:DWUNPFBWVHLUMP-DOFZRALJSA-N	C 20H 33NO 2	319.3	15.98	0.01
Polypodoside B_RT2	8.870758	8.57278	8.718201	8.406377	8.672671	8.47191	8.608135	8.806886		8.795815	8.672718	8.771772		8.670646	8.528524		8.667549	8.864738	8.559391			8.45638	8.674557	8.599612	Polypodoside B_RT2	HMDB:HMDB40744	C 39H 62O 13	738.4	9.41	0.37
Melongoside H_RT3	8.757026		8.592627	8.65842		8.615686	8.659981	8.671338	8.655553	8.435629	8.725706	8.643182	8.745413	8.192969	8.498741	8.472257	8.47541	8.444362	8.71061	8.809351	8.814536	8.796456	8.707265	8.695404	Melongoside H_RT3	HMDB:HMDB40497	C 45H 72O 17	884.5	10.07	0.43
Viscutin 1_RT3	7.439131	7.551998	7.076219	7.306687	7.537846	7.581269	5.540772	4.459997	6.119757	4.753727			7.159801	7.633373	7.310101	7.545215	7.547229	7.461583	6.178743	4.704636	5.325271		4.602003		Viscutin 1_RT3	INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N	C 27H 26O 11	526.1	9.14	0
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)	6.765051	7.007001	7.360692	7.310397	7.810822	7.60701	5.149244		5.154208				7.39258	7.271826	7.241566	7.074095	7.39026	7.38245	4.210478	3.987728					Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)	INCHIKEY:PWOFHOJJMWJGLT-QLIHZZAMSA-N	C 31H 34O 18	694.2	7.42	0
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoric acid_RT2								7.967114												7.932784	7.617771			7.647068	1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoric acid_RT2	INCHIKEY:YQMUIZXKIKXZHD-BCTRXSSUSA-N	C 37H 69O 8P	672.5	14.92	0.32
Furapiole_RT4		8.386794	8.424951				8.542354	8.121297	8.483622	8.352335	8.197115	8.416788				8.259658	8.422676	8.32485	8.74955	8.582	8.579922	8.699827	8.319578	8.454459	Furapiole_RT4	HMDB:HMDB36055	C 11H 12O 4	208.1	8.92	0
(Z)-Resveratrol 4'-glucoside_RT2	7.121503	7.182014	6.948257	6.669225	7.051401	6.838728	8.250732	7.576949	7.802124	7.173928	7.040108	6.827574	6.753104			7.142626	7.104429	6.653369	7.609378	7.648358	7.017128	6.943364	6.84417	6.995744	(Z)-Resveratrol 4'-glucoside_RT2	HMDB:HMDB30565	C 20H 22O 8	390.1	9	0
4'-Hydroxy-2,3',5,5'-tetramethoxychalcone_RT1	7.220444	7.237327	7.170361	6.742673	7.531167	7.142727	8.103712	8.365933	8.05415	8.031634	7.905771	8.16324	7.171752	7.413474	7.299584	7.263436	7.346666	7.234209	8.199766	8.047803	8.129692	7.690061	7.847529	7.650339	4'-Hydroxy-2,3',5,5'-tetramethoxychalcone_RT1	CASNO:1228592-60-6	C 19H 20O 6	344.1	8.14	0
Cluster of cis-p-Coumaroylcorosolic acid	6.743374	7.036811	7.273266	6.630981	6.963303	6.919475							6.614937	7.174602	7.13574	7.050529	7.014015	6.737716							Cluster of cis-p-Coumaroylcorosolic acid	HMDB:HMDB40495	C 39H 54O 6	618.4	11.21	0
cis-p-Coumaroylcorosolic acid	6.743374	7.036811	7.273266	6.630981	6.963303	6.919475							6.614937	7.174602	7.13574	7.050529	7.014015	6.737716							cis-p-Coumaroylcorosolic acid	HMDB:HMDB40495	C 39H 54O 6	618.4	11.21	0
2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol	6.743374	6.911802	6.98204	6.578861	6.83989	6.777963							6.614937	7.073144	6.944763	6.990856	6.975691	6.737716							2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol	INCHIKEY:UMYUPHFXQKVRIH-OVNCJEGASA-N	C 35H 54O 9	618.4	11.17	0
Isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside	7.228336	7.236298	7.309173	7.12681	7.89908	7.536952							7.02137	7.31078	7.414783	7.15291	7.633677	7.173713	5.795802				6.26954		Isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside	INCHIKEY:FYJCXNYYSACEJK-KFSIVPSGSA-N	C 32H 40O 18	712.2	8.76	0
12R-HOME(10E)_RT10	7.360161		7.607704	7.271472	7.216024	7.245679	7.731579	7.858211	7.900456	7.789748	7.498821	7.77549		7.36567	7.32886	7.579297	7.819403	7.552908	7.738393	7.912068	7.792485	7.787993	7.739687	7.68273	12R-HOME(10E)_RT10	INCHIKEY:KQSRBPJISPYLOS-OKACTXMXSA-N	C 18H 34O 3	298.3	15.5	0
Methyl dihydrojasmonate_RT5		9.078796						6.772504				6.736938										7.200828			Methyl dihydrojasmonate_RT5	HMDB:HMDB31740	C 13H 22O 3	226.2	16.14	0.57
Pongachalcone II_RT1			4.821605		7.277466	6.864538	6.66096	7.511828	7.500473	7.18069	7.12015	7.517123		6.859601	6.970973	6.88013	6.850552	4.419588	7.612421	6.935921	6.86762	7.253058	6.749657	7.50108	Pongachalcone II_RT1	INCHIKEY:WNUBZQVPFKTBOZ-QPJJXVBHSA-N	C 21H 20O 5	352.1	11.46	0.03
Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin	7.643852	7.371788	7.47444	7.652899	7.488069	6.827499	7.325064	6.70711	6.946009	6.54674			7.08726	6.552073	7.463719	6.848028	7.23914	6.612258	7.175817	7.0603	4.98066				Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin	HMDB:HMDB38375	C 45H 38O 19	882.2	7.6	0
Isomucronulatol_RT1							7.181127	7.217386	7.447061						6.294888			6.659885	7.539052	8.069296	7.443135	6.738139			Isomucronulatol_RT1	INCHIKEY:NQRBAPDEZYMKFL-UHFFFAOYSA-N	C 17H 18O 5	302.1	7.95	0
Docosa-4,7,10,13,16-pentaenoyl carnitine_RT2	6.176539	6.540459	6.094394	6.170945	6.062052	6.490837	6.261206	6.267137	6.024989	6.154121	5.765409	6.126342	5.956102	6.107684	6.163443	6.136664	6.107227	6.638837	6.036015	6.570123	6.393321	6.288209	6.215544	5.971781	Docosa-4,7,10,13,16-pentaenoyl carnitine_RT2	HMDB:HMDB06321	C 29H 47NO 4	473.4	10.15	0.62
N,2,3-Trimethyl-2-(1-methylethyl)butanamide_RT2	7.445377	7.4831	7.496879	7.562019	7.501239	7.514988	7.431935	7.718709	7.094064	7.770106	7.969478	7.834193	7.535264	7.63294	7.661932	7.403558	7.755301	7.721604	7.750422	7.870949	7.731996	7.965009	8.087553	7.836434	N,2,3-Trimethyl-2-(1-methylethyl)butanamide_RT2	HMDB:HMDB36195	C 10H 21NO	171.2	11.85	0
Citreovirenone_RT5	7.291869	6.795135	6.845017	7.078568	7.239996	6.945163	7.107138	7.312483	6.967565	7.354622	6.998137	7.257236	7.307403	7.389609	7.700723		7.137611	7.085666	6.989261	7.043534	7.199969	6.395878	6.870678		Citreovirenone_RT5	HMDB:HMDB33515	C 14H 16O 4	248.1	9.83	0.03
Piperochromenoic acid_RT7	6.744385	6.856987	6.65408	6.373024	6.497052	6.81268				5.584976			7.330959	7.283677	7.479372	6.405083	7.019858	7.055461				4.626578			Piperochromenoic acid_RT7	HMDB:HMDB40635	C 22H 28O 3	340.2	17.26	0
Harderoporphyrin_RT3			7.850033		7.307029	7.967966	6.67143						6.771266	7.56017	7.390761										Harderoporphyrin_RT3	HMDB:HMDB00683	C 35H 36N 4O 6	608.3	11.75	0.08
10Z,12E-Hexadecadienal_RT4	7.768175	7.676108	8.057233	7.433492	6.611871	7.303518	7.43364	7.125144	7.227195	7.22032			7.879295	7.357681		7.481909	8.302061		8.070694	7.409134	8.003555	7.97523	7.147719	7.804832	10Z,12E-Hexadecadienal_RT4	INCHIKEY:OSFASEAZCNYZBW-DEQVHDEQSA-N	C 16H 28O	236.2	10.99	0.2
9-Hydroxy-7-megastigmen-3-one glucoside_RT2	7.59653	7.32406	7.474507	7.159086	7.847215	7.343193		5.485252	5.164837	6.044167	5.118749	5.435713	7.23661	7.512397	7.997879	7.5014	7.372152	7.192582	6.845649	6.50087	5.824192	4.908833	5.665236	5.320328	9-Hydroxy-7-megastigmen-3-one glucoside_RT2	HMDB:HMDB40701	C 19H 32O 7	372.2	8.43	0
methyl 9,10-epoxy-12,15-octadecadienoate_RT7								7.750644	7.326947	6.674284	6.59228			6.79142			6.775414						6.861913		methyl 9,10-epoxy-12,15-octadecadienoate_RT7	INCHIKEY:WJRQEOOGBUSIOJ-OCJIRGAFSA-N	C 19H 32O 3	308.2	17.49	0.11
9,12,15-Octadecatrien-1-ol_RT9					7.786027				8.551347	8.068903						8.552566								7.782903	9,12,15-Octadecatrien-1-ol_RT9	INCHIKEY:IKYKEVDKGZYRMQ-IUQGRGSQSA-N	C 18H 32O	264.2	16.42	0.76
8-C-Methylquercetin 3-xyloside_RT3					8.169453									7.815901	8.199106										8-C-Methylquercetin 3-xyloside_RT3	INCHIKEY:AQYUIVQHEYVIIK-FXSKXFPISA-N	C 21H 20O 11	448.1	10.91	0.22
(+)-Mayurone_RT7		8.464144		8.41078		8.345739	8.490792				8.285211	8.373996		8.326466		8.4592	8.631351	8.624628	8.662394	8.662481	8.636064	8.584171	8.487888	8.443189	(+)-Mayurone_RT7	INCHIKEY:OZVBAFBRWKCCHV-BPNCWPANSA-N	C 14H 22O	206.2	25.01	0.01
Pimelylcarnitine_RT2	7.694747		7.459766	7.42889		7.345884	7.142845	7.023488	6.967331	7.066482	6.919221	6.885894	7.525202	7.450908	7.530312	7.254098		6.845835			7.33976		7.155988	7.054273	Pimelylcarnitine_RT2	HMDB:HMDB13328	C 14H 25NO 6	303.2	11.7	0.39
Desmodin_RT4					6.869565		6.988647	7.129569	7.153449	6.92351	7.090524	7.219732				6.478117			7.421455	6.847331	7.0498	6.661067		7.070065	Desmodin_RT4	INCHIKEY:CEAWIMABVSITMV-UHFFFAOYSA-N	C 22H 22O 6	382.1	11.53	0
5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene_RT3	6.719697			6.863297		7.219763	7.366615	7.57381	7.991211	7.483951	6.563058		7.454696	7.575625	7.543333	7.689255	7.400928	7.451463	7.420431	7.173135	7.696606	7.590426		7.306139	5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene_RT3	INCHIKEY:YPHOOIUBOFURLM-FHIIZRLJSA-N	C 18H 30	246.2	16.47	0.02
Trillin_RT5							8.630967	8.268997					7.87466	7.836444	8.176381										Trillin_RT5	INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N	C 33H 52O 8	576.4	10.67	0.01
Isothymusin 8-glucoside_RT5															8.005984										Isothymusin 8-glucoside_RT5	INCHIKEY:XZMJYQJEDADTPS-DDVOIIBGSA-N	C 23H 24O 12	492.1	11.85	0.47
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT2		7.94821		7.355608	8.007704	8.006296	7.142045						8.090754	8.070107	7.737129	8.467534	7.80606	8.106302		7.218934				7.458287	26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT2	INCHIKEY:ZUWRWBTZIVBXBO-PYRFWCTISA-N	C 31H 50O 4	486.4	11.85	0
10,13-octadecadiynoic acid_RT3	7.025952	9.255473	6.646692	6.86975	6.367334	8.044509	8.402207	8.481446	8.491752	8.698014	8.311781	5.396496	8.910157	5.880643	6.33651	6.93751	7.408571	7.213608	8.783214	8.85343	8.952577	8.939409	8.742384	8.527463	10,13-octadecadiynoic acid_RT3	INCHIKEY:KHRMBDFLKOJUOF-UHFFFAOYSA-N	C 18H 28O 2	276.2	9.3	0.21
Collettiside I_RT4					8.561476			8.564941	8.616087	8.621057	8.461772				8.456075			8.52157	8.47427	8.648063	8.628919	8.74557	8.790861	8.727707	Collettiside I_RT4	HMDB:HMDB29310	C 33H 52O 8	576.4	9.92	0.02
PI(O-16:0/18:2(9Z,12Z))_RT2	7.942668	8.243086	8.324852	8.442026	8.45757	8.346382		7.443498	6.761972	7.193461		5.648297	8.322882	8.449341	8.390841	8.481649	7.942886			7.652212	8.007054		7.647468		PI(O-16:0/18:2(9Z,12Z))_RT2	INCHIKEY:GYGWMZYZPZBMRR-KTIJOENKSA-N	C 43H 81O 12P	820.5	14.64	0.05
3a,21-Dihydroxy-5b-pregnane-11,20-dione_RT15			9.793665			9.615587				9.947466	9.552053					9.680051						9.977935			3a,21-Dihydroxy-5b-pregnane-11,20-dione_RT15	HMDB:HMDB06755	C 21H 32O 4	348.2	26.89	0.65
Piperonal_RT2			7.131787	7.033093	6.749979		7.188124	7.525853		7.696177	7.047315	7.27967	7.099827	7.223763	7.506727		7.327377	7.453465	7.640419	7.577014		6.459623		7.48131	Piperonal_RT2	INCHIKEY:SATCULPHIDQDRE-UHFFFAOYSA-N	C 8H 6O 3	150	6	0.6
Luteolin 7-(2''-glucuronosyllactate)_RT3	7.10476	7.185548	7.476675	7.040844	7.254231	6.917723							5.977567	6.559158	6.931542		6.817345								Luteolin 7-(2''-glucuronosyllactate)_RT3	INCHIKEY:MANYEARKZBQLSB-LXGUFONCSA-N	C 24H 22O 14	534.1	5.78	0
Isovalerylglucuronide_RT1	7.486465	7.448781	7.730718	7.55471	7.848813	7.689035	7.522249	7.86859	7.592157	7.992821	7.762847		7.481753	7.930077	7.644174		7.891809	7.812947		7.655125	7.913108	7.499047		7.752599	Isovalerylglucuronide_RT1	HMDB:HMDB02091	C 11H 18O 8	278.1	9.29	0.98
NCGC00384660-01!8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one_RT3	6.396148	5.904427	6.027455	5.841601	6.5208	6.390517		5.446067	5.324519	6.339683	4.822009	6.706654	5.115233	6.096907	6.158323	5.576367	5.928061	5.846448	6.534052	6.297289	6.189648	6.184424	5.3019		NCGC00384660-01!8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one_RT3	INCHIKEY:YRAQEMCYCSSHJG-UHFFFAOYSA-N	C 14H 14O 4	246.1	10.84	0.16
Lirioresinol A_RT2	7.073181	7.132867	7.193076	7.327144			8.551376	7.128537	8.49282	8.355801		7.308604	6.726996	7.42171			8.464051	8.356064	8.768263	8.59474		8.707947	8.328766	6.981891	Lirioresinol A_RT2	HMDB:HMDB38928	C 22H 26O 8	418.2	8.81	0.39
alpha-Phellandrene_RT9							8.66965	8.746734		8.798542							8.951535	8.868233			8.777065	8.720613	8.658694		alpha-Phellandrene_RT9	HMDB:HMDB35850	C 10H 16	136.1	25.33	0.27
(E)-2-Butyl-2-octenal_RT12				8.14883		8.012047	8.250084			8.30605			7.92476						8.392171						(E)-2-Butyl-2-octenal_RT12	HMDB:HMDB38972	C 12H 22O	182.2	24.07	0.7
6-[3]-ladderane-1-hexanol_RT13	8.493854		8.971733	8.241694	8.57104		8.901094										8.713401	8.481093	9.319052	9.029954	8.98089	8.722023	8.517785	9.03549	6-[3]-ladderane-1-hexanol_RT13	INCHIKEY:OPEALXSBJSNYAZ-UHFFFAOYSA-N	C 18H 30O	262.2	15.67	0.01
5-oxo-heneicosanoic acid_RT1											6.554314	6.660171												6.833017	5-oxo-heneicosanoic acid_RT1	INCHIKEY:RHPGVYZZXIMNOE-UHFFFAOYSA-N	C 21H 40O 3	340.3	10.2	0.23
NCGC00385513-01!4-hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one_RT2					4.814603		6.494092	7.90684	6.47852	6.402069	6.749021	6.349634				4.648047	4.204944	4.777529	7.798847	6.430036	6.541602	6.276814	6.511312	6.022381	NCGC00385513-01!4-hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one_RT2	INCHIKEY:ITWCBKGNWXDVFP-UHFFFAOYSA-N	C 13H 16O 6	268.1	7.1	0
2-Tetradecylcyclobutanone_RT2	7.291061	7.46012	7.56861	7.413797	7.19765	7.46488	7.260452	7.545692	7.656254	7.546287	7.291963	7.58233	7.756803	7.53093	7.559237	7.515791	7.659392	7.173965	7.671573	7.600644	7.669767	7.754187	7.696896		2-Tetradecylcyclobutanone_RT2	HMDB:HMDB37517	C 18H 34O	266.3	17.52	0.81
(3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH))_RT1	6.649385	6.902802	6.950922	7.007081	6.830433	6.931479	5.113944	4.782105					6.504851	6.792877	6.785525	6.674968	6.516814		6.524056	6.263786	6.497912	6.387866	5.749673	4.713118	(3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH))_RT1	INCHIKEY:QAXLTFVHNINRAJ-MDNLEJKJSA-N	C 42H 81NO 12S	823.5	14.32	0
16,17-epoxy-DHA_RT4	7.724967	7.660089	7.885445	7.489418	7.596463	7.864874	6.821232	7.479629	6.717455	6.805922	6.730552	6.516576	7.834543	7.805531	8.023956	8.002292	7.748351	7.971387	7.58327	7.322319	7.129929	6.409082	6.207687	6.368063	16,17-epoxy-DHA_RT4	INCHIKEY:XLYRHVKBJYDBOS-HXSPUPMESA-N	C 22H 30O 3	342.2	14.46	0
8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside)	6.646502	6.736572	7.019364	7.157199	7.140782	7.422288							7.135484	7.025749	6.753486	7.108901	7.138458	6.891812							8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside)	INCHIKEY:ZXQCHXLLIKMUTB-WIFPZZFDSA-N	C 32H 36O 19	724.2	7.46	0
PS(13:0/13:0)						6.605026	6.827421	6.914033	6.447553	7.309216	6.646578	6.646671	6.545592		6.689169		5.710286	6.770704	7.155068	6.839921	6.696449	7.443582	6.841445	6.915604	PS(13:0/13:0)	INCHIKEY:WARVLDUQGPRJFS-WDYNHAJCSA-N	C 32H 62NO 10P	651.4	10.85	0
3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide_RT2	7.122815	7.102084	7.317471	6.777721		6.802711							7.583968	7.283374	7.698699	7.054372									3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide_RT2	HMDB:HMDB10352	C 27H 44O 8	496.3	12.78	0
N-Decanoylglycine_RT7	8.064719	8.200754	8.292361	8.005685	8.204325	8.152551	7.722733	7.44064			7.172472		8.211895	8.229444	8.243721	8.063914	8.297832	8.117008	7.79366						N-Decanoylglycine_RT7	HMDB:HMDB13267	C 12H 23NO 3	229.2	13.75	0
Oleoside 11-methyl ester_RT2		6.512859		7.681437		8.109747		8.037118	6.828231	6.687555	7.622301	7.91888	6.438756					7.751054	6.882723	7.223719	7.752422	4.629986	7.834234	6.856234	Oleoside 11-methyl ester_RT2	HMDB:HMDB41550	C 17H 24O 11	404.1	8.69	0.37
N-Decanoylglycine_RT6					7.489706			7.22065		7.258121						7.558992	7.699875								N-Decanoylglycine_RT6	HMDB:HMDB13267	C 12H 23NO 3	229.2	10.88	0.15
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one_RT7				7.967483			7.76152	7.632169		7.645384				7.783044	7.360085	7.976221		7.871038	7.14493		7.049097	6.845989	7.813343	7.527692	6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one_RT7	HMDB:HMDB34495	C 18H 30O	262.2	11.22	0.61
Norecasantalic acid_RT3	8.136188	8.062918	8.504381	8.099605	8.209359	8.177704							8.609343	8.238963	8.226056	8.202571	8.416122	8.364191							Norecasantalic acid_RT3	HMDB:HMDB36817	C 11H 16O 2	180.1	12.08	0
4-Vinylphenol, glucuronide_RT3							6.945501	6.687817	6.706755	6.908547	6.714213	7.207421	6.152765	4.593961	4.567959			5.351227	6.666436	7.380184	7.095751	6.586628	6.945939	6.795291	4-Vinylphenol, glucuronide_RT3	CASNO:478869-91-9	C 14H 16O 7	296.1	10.14	0
ent-16b,19-Kauranediol 19-acetate_RT5	8.445383	8.395273	8.474811	8.293471	8.174963	8.59516							8.108665	8.216086	8.002913		8.579752								ent-16b,19-Kauranediol 19-acetate_RT5	HMDB:HMDB36801	C 22H 36O 3	348.3	10.98	0
11-amino-undecanoic acid_RT2	7.914928	7.847876		8.288489	8.241244	7.929866	7.578254	7.9482	7.649344	8.049193	7.570468	7.605082	7.482397	8.030911	8.360652	8.223603	8.086257	8.013872	8.218687	8.58176	8.486522	8.490669	7.965695	7.695364	11-amino-undecanoic acid_RT2	INCHIKEY:GUOSQNAUYHMCRU-UHFFFAOYSA-N	C 11H 23NO 2	201.2	8.38	0.08
Propylene glycol alginate_RT4			7.355807	7.102739	7.540237	7.062367		8.791557		8.689783	8.58058	8.651015			6.902691			7.171316			7.797233		8.011715	8.595889	Propylene glycol alginate_RT4	HMDB:HMDB39860	C 17H 28O 13	440.2	12.01	0.04
N6-Carbamoyl-L-threonyladenosine_RT1	6.694202	6.540291	6.874145	6.687267	6.987724	6.788564	7.420322	7.654507	7.502559				7.204723		6.799602		7.230687	6.93909			7.87325	7.771444	7.821635	7.622172	N6-Carbamoyl-L-threonyladenosine_RT1	HMDB:HMDB41623	C 15H 20N 6O 8	412.1	6.44	0.01
alpha-Furyl methyl diketone_RT6	8.245687	7.966438		8.296028			8.338962	8.554275	8.428682				7.648691	8.039061	8.257999	7.778284	8.307856	8.222488	8.606947	8.572318	8.512433	8.368447			alpha-Furyl methyl diketone_RT6	HMDB:HMDB32920	C 7H 6O 3	138	7.69	0.01
PE(18:1(9Z)/15:0)_RT2	7.109215			6.828006			7.377327	7.512089	6.981162						6.375406	6.865561			8.299911	7.535776	7.042545	7.584396			PE(18:1(9Z)/15:0)_RT2	HMDB:HMDB09054	C 38H 74NO 8P	703.5	15.35	0.01
Lycopersiconol_RT7				7.230934		7.678001	7.566674			7.358041						8.18283	7.379007								Lycopersiconol_RT7	HMDB:HMDB29583	C 21H 34O 3	334.3	15.08	0.26
dodecanamide_RT1	7.842323	7.873746	7.829397	7.829712	7.801681	7.709641	7.86547	7.992253	7.827386	8.148252	7.953194	8.02895	7.722758	7.796487	7.919194	7.754879	8.058003	8.002072	8.145081	8.162197	8.118702	8.153383	8.061866	7.998882	dodecanamide_RT1	INCHIKEY:ILRSCQWREDREME-UHFFFAOYSA-N	C 12H 25NO	199.2	13.33	0
3-(3-Hydroxyphenyl)-2-methyllactic acid_RT3		7.916166					7.556155					7.934022	7.687974	7.60299	7.952516						8.33042		7.651223		3-(3-Hydroxyphenyl)-2-methyllactic acid_RT3	HMDB:HMDB60733	C 10H 12O 4	196.1	5.99	0.54
NCGC00169834-02!2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid_RT3	6.612379	5.578242	7.269221	6.354235	7.172912		8.177164	6.951204	7.185837	8.401783	6.295205	6.92693	5.620948		4.933465	6.79474	7.06497		7.95602	7.87096	7.292336	8.439317	7.400305	7.455011	NCGC00169834-02!2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid_RT3	INCHIKEY:DHVXMTMJTVCPBB-UHFFFAOYSA-N	C 11H 18O 5	230.1	15.95	0.02
11Z,13Z-Octadecadienal_RT8	7.558675		7.887097	7.810579	7.740852	7.686118	8.202564	6.99849		8.114846	7.450139	7.691551	8.040138		8.396119		8.235151	6.786917		8.078215	8.231885				11Z,13Z-Octadecadienal_RT8	INCHIKEY:YMRRHPHPVJAAPR-ISTTXYCBSA-N	C 18H 32O	264.2	16.39	0.46
Montecristin_RT1		7.234105			7.338523	7.477716	7.374799	7.268419	6.912662				7.705386	7.683311	7.293893	7.263445	7.217357	7.445315	8.274192						Montecristin_RT1	HMDB:HMDB29795	C 37H 66O 4	574.5	14.02	0.12
MLS002207275-01!_RT1			7.654897		8.335178				7.385913	7.624804		7.385921			8.050718	7.870108								7.237679	MLS002207275-01!_RT1	INCHIKEY:YTFVRYKNXDADBI-SNAWJCMRSA-N	C 12H 14O 5	238.1	9.2	0.92
4,8,12-Trimethyl-1,3E,7E,11-tridecatetraene	6.883168	7.603581	7.518616	6.944114	6.865806	6.919913	7.393787	7.507792	7.515304	7.517585	7.187208	7.383641	7.369785	7.095088	7.227225	7.121236	7.214177	7.22993	7.331838	7.29662	7.500084	7.642884	7.470683	7.456417	4,8,12-Trimethyl-1,3E,7E,11-tridecatetraene	INCHIKEY:XVIPCWLIFRBCRP-RNPYNJAESA-N	C 16H 28	220.2	16.15	0.01
9,16-dihydroxy-palmitic acid_RT2	7.972999	7.986235	7.957906	7.626071	7.690411	7.605409	8.215126	8.165482	8.159325	8.512774	7.680341	8.40782	7.70294	7.382124	7.643108	7.806893	7.768806	7.885036	8.101634	8.000299	8.226313		8.223488	8.153029	9,16-dihydroxy-palmitic acid_RT2	INCHIKEY:XSIHTLJPWOWWPE-UHFFFAOYSA-N	C 16H 32O 4	288.2	16.15	0.11
7-Hydroxy-R-phenprocoumon_RT2						5.252592	7.120117	7.783701	7.069566	7.34548	7.363702	7.56262	5.102181	6.541173	6.863547		5.962444	4.712434	7.877119	7.680945	7.513984	7.51697	7.229508	7.386249	7-Hydroxy-R-phenprocoumon_RT2	HMDB:HMDB60888	C 18H 16O 4	296.1	11.18	0
13E-octadecene-9,11-diynoic acid_RT7		6.81674																							13E-octadecene-9,11-diynoic acid_RT7	INCHIKEY:ACHMRCSARDWYGC-AATRIKPKSA-N	C 18H 26O 2	274.2	12.51	0.47
(4E,8E,10E-d18:3)sphingosine_RT2	9.250443	9.205683	9.35351	9.347148	9.081768	9.293257	8.49264	8.549615	8.567964		8.374336		8.781014		8.790009		9.18111	9.060294	8.547102	8.506907	8.832414	8.197729			(4E,8E,10E-d18:3)sphingosine_RT2	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	10.56	0
Cluster of 5(6)-Pentyl-1,4-dioxan-2-one_RT7		6.585246	5.986531					4.811321	6.871019	6.630639		6.500394						4.745295	6.642189	6.759383	6.976058	4.899006			Cluster of 5(6)-Pentyl-1,4-dioxan-2-one_RT7	HMDB:HMDB37146	C 18H 32O 6	344.2	15.84	0.01
5(6)-Pentyl-1,4-dioxan-2-one_RT7		6.585246	5.986531					4.811321	6.871019	6.630639		6.500394						4.745295	6.642189	6.759383	6.976058	4.899006			5(6)-Pentyl-1,4-dioxan-2-one_RT7	HMDB:HMDB37146	C 18H 32O 6	344.2	15.84	0.01
Methyl .gamma.-linolenyl fluorophosphonate_RT10									6.739762	6.630639		6.500394									6.453061				Methyl .gamma.-linolenyl fluorophosphonate_RT10	CASNO:1370451-91-4	C 19H 34FO 2P	344.2	15.63	0.28
9,12,15-octadecatrienal_RT14							8.931553	9.514942	9.063298	8.984602	8.425117					8.980494		7.55127			8.979329				9,12,15-octadecatrienal_RT14	INCHIKEY:TUCMDDWTBVMRTP-IUQGRGSQSA-N	C 18H 30O	262.2	15.79	0.01
Trehalose 6-phosphate_RT1					6.328518							7.049651			7.313568						6.599628				Trehalose 6-phosphate_RT1	HMDB:HMDB01124	C 12H 23O 14P	422.1	1.02	0.69
Rhamnazin 3-rutinoside_RT3			8.211691								6.862731						8.525187						6.534735	6.494128	Rhamnazin 3-rutinoside_RT3	HMDB:HMDB37467	C 29H 34O 16	638.2	12.27	0.66
CPA(18:0)_RT1	6.012384	4.745144		6.646264		6.962147	5.731174	6.563382	6.289087	7.119753	5.137706	7.136516	5.418958	7.058111	7.115163	6.993413	6.789509	7.027001	6.287237	6.478649	8.037422	6.838128	6.956341	6.504048	CPA(18:0)_RT1	INCHIKEY:BAAJXXGEGGUMMX-HXUWFJFHSA-N	C 21H 41O 6P	420.3	11.28	0.23
9Z,12E-Tetradecadienal_RT5		8.082466	8.133512	8.070651	8.1248		8.154433	8.196377					7.81324	8.053226				8.292866	8.346129		8.357125			8.103455	9Z,12E-Tetradecadienal_RT5	INCHIKEY:XHXSPBYEQUMCKE-OHAITUNLSA-N	C 14H 24O	208.2	24.21	0.67
8-Prenyleriodictyol_RT6			6.606014	6.729935	7.057512				7.212422		7.224849		6.993439		7.107223		7.334556	6.948838	7.422252		7.560306	7.660182		7.037617	8-Prenyleriodictyol_RT6	INCHIKEY:XJUDJFVOICLOMY-UHFFFAOYSA-N	C 20H 20O 6	356.1	12.03	0.76
(S)-Verimol F_RT3	7.038864	7.242494	7.22892	6.702059	6.960577	7.41952	5.181068	4.79949	5.097761	6.161005	5.106358	5.769715	7.280292	7.232995	7.512289	6.845997	7.53277	7.667657	6.666695	6.196462	5.759501	5.642244	4.614728		(S)-Verimol F_RT3	HMDB:HMDB36558	C 17H 20O 3	272.1	14.56	0
Tamarixetin_RT2	6.003497		6.334995				6.668358		5.858922		8.580088	6.875689		4.790061	5.407265		4.583061		8.320868	8.397874	8.303733				Tamarixetin_RT2	HMDB:HMDB02937	C 16H 14O 7	318.1	4.05	0
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)_RT1		7.09366	7.019121	7.371492	7.13458	6.416072	4.972877	5.515291					7.016768	6.449929	6.80725	6.882086	6.776891	6.810304	7.286132	7.024679	6.877815	7.049615	6.695502	5.920961	1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)_RT1	CASNO:62742-56-7	C 41H 79O 13P	810.5	14.39	0
Methocarbamol_RT2	7.12667	7.064322	7.260388	7.112019	6.973937	6.973079	7.203578	7.256467	7.195215	7.387827	7.198712	6.939444	6.943356	7.06709	7.163092	6.699287	7.133137	7.081361	7.172108	7.33392	6.996431	7.09106	7.002292	6.847984	Methocarbamol_RT2	CASNO:532-03-6	C 11H 15NO 5	241.1	5.9	0.34
8,15-diepi-15-J2c-IsoP_RT7				9.522022										9.302999				9.79336		9.884257				9.398058	8,15-diepi-15-J2c-IsoP_RT7	INCHIKEY:UQOQENZZLBSFKO-HFVATSGYSA-N	C 20H 30O 4	334.2	23.8	0.81
D-Glucoheptose_RT1	7.97693	8.029376	8.12241	8.266214	8.297371	7.972319	8.368082	8.292168	8.189449	8.583124	8.334117	8.375937	7.94939	7.807523	8.043917	7.999304	7.993123	7.998671	8.409168	8.073912	8.010281	8.318355	8.103992	8.116847	D-Glucoheptose_RT1	CASNO:62475-58-5	C 7H 14O 7	210.1	1.09	0.01
CPA(16:0/0:0)_RT2	7.131669	7.19397	7.652516	7.449381	7.929357	7.501731	7.416698	7.36633	8.928905	7.263215	6.922736	7.514495	7.463122	7.7407	7.683856	8.045457	7.670822	7.838914	7.730945	7.805325	7.907018	7.978238	8.012478	7.753639	CPA(16:0/0:0)_RT2	HMDB:HMDB07003	C 19H 37O 6P	392.2	10.29	0.24
(25R)-25,26-dihydroxyvitamin D3 / (25R)-25,26-dihydroxycholecalciferol_RT8								6.349869	5.451962											4.706182	5.720551		6.872797		(25R)-25,26-dihydroxyvitamin D3 / (25R)-25,26-dihydroxycholecalciferol_RT8	INCHIKEY:QOWCBCXATJITSI-IBLPRGGXSA-N	C 27H 44O 3	416.3	20.79	0.33
2',3'-Dihydro-phytomenadione_RT8																6.527416									2',3'-Dihydro-phytomenadione_RT8	HMDB:HMDB34839	C 31H 48O 2	452.4	18.62	0.47
alpha-eleostearic acid_RT4							8.796371	8.771914	9.393584	9.279357	8.844378	9.420712	9.010913		9.374798	9.429708	9.806177		9.411159	9.595353	9.503537	9.50805	9.252784	8.917484	alpha-eleostearic acid_RT4	INCHIKEY:CUXYLFPMQMFGPL-WPOADVJFSA-N	C 18H 30O 2	278.2	9.6	0.02
1,14-Pentadecadien-3-one_RT4	6.987753	6.744892	6.92902				6.876014	7.055845	6.976529	6.973172			6.909383	6.993371	6.487467	7.655654	7.268362	7.175145	7.230945	7.124342	7.247236	7.962158	6.906634		1,14-Pentadecadien-3-one_RT4	INCHIKEY:USROZSBBFMADSY-UHFFFAOYSA-N	C 15H 28O	224.2	10.96	0.03
ent-kaur-16-en-19-al_RT1	6.40276	5.629089	6.119645	4.840284	5.040531		6.650584	6.964754	6.274303		6.491403	6.699505		6.310117	6.505384		5.751507	6.079266	6.914879			6.869754		6.309619	ent-kaur-16-en-19-al_RT1	INCHIKEY:JCAVDWHQNFTFBW-LHYCJURKSA-N	C 20H 30O	286.2	9.63	0.45
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol	7.220157	7.29379	7.03607	7.059247	6.643797	6.493433	6.643649	6.557065	6.729303	5.463963			6.257956	6.90696	7.044226	6.540409	7.106394	6.338202	6.341042	6.456017					ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol	INCHIKEY:NXSVKTOYEPMJFS-NRGVUCKPSA-N	C 45H 38O 17	850.2	8.07	0
5-(2-methoxyethyl)isolongifol-5-ene_RT3	7.433308	7.407529	7.774618		7.510529				7.723618	7.86051	7.347217			7.401688	7.379216		8.036171		8.015406		7.736621		6.72374	7.156776	5-(2-methoxyethyl)isolongifol-5-ene_RT3	INCHIKEY:MNCVNIHMEDMSII-KSSFIOAISA-N	C 18H 30O	262.2	10.18	0.78
Xestoaminol C	8.013297	7.818791	8.110162	7.479471	7.937681	7.89299	8.282557	8.675931	8.029213	8.86565	8.189339	8.56816	8.221769	8.114901	8.025691	7.33363	8.007429	7.523958	8.513785	8.657224	8.799147	7.604293	8.027559	7.666086	Xestoaminol C	INCHIKEY:WMUMHAZHWIUBPN-UONOGXRCSA-N	C 14H 31NO	229.2	12.79	0
Lycoperoside D_RT1		7.870076			7.918727	7.680961	9.35453	9.448181	9.194315	9.032475	8.89535	9.26838	8.208746	6.958852	8.407355		7.429999	6.511125	9.214729	9.243052	9.453041	9.440776	9.216998	9.293962	Lycoperoside D_RT1	HMDB:HMDB34484	C 39H 65NO 12	739.5	12.87	0
8Z-Pentadecen-2-one_RT3	7.69455	6.589251	6.605656		6.460243					6.536402				7.536546		6.821169	7.914742				6.840138				8Z-Pentadecen-2-one_RT3	INCHIKEY:ZKFXKERVFKDOLF-HJWRWDBZSA-N	C 15H 28O	224.2	9.29	0.3
4-(Butoxymethyl)phenol_RT2	8.912601	8.978544	9.100015	8.966759	9.041416	8.900697	8.705557	8.911964	8.734521	8.957202	8.674535	8.76402	8.737038	9.040176	8.779275	8.955119	9.093719	9.026478	8.863549	8.99517	8.999456	8.928181	8.86321	8.779167	4-(Butoxymethyl)phenol_RT2	HMDB:HMDB39957	C 11H 16O 2	180.1	11.65	0.08
(8Z,d18:1) sphingosine_RT1		7.572869		7.259336	7.494249	7.551227	7.737069	6.853315	7.02455				6.925894		7.766776						7.886654	6.691295	7.138368		(8Z,d18:1) sphingosine_RT1	INCHIKEY:QFTGJVWBKDHFND-FWGLOVMOSA-N	C 18H 37NO 2	299.3	11.28	0.22
1-(Malonylamino)cyclopropanecarboxylic acid_RT1	7.374196	7.344354	7.180403	7.638537	7.865348	7.708812	7.549836	7.615581	7.486534	8.096126	7.678971	7.882561	7.211923	7.183058	7.394672	7.769885	7.744791	7.850801	7.74084	7.840459	7.715749	7.804921	7.64107	7.69031	1-(Malonylamino)cyclopropanecarboxylic acid_RT1	HMDB:HMDB31700	C 7H 9NO 5	187	0.94	0
1,2-Benzoquinone	7.480535	7.446424	7.25892	7.539544	7.740402	7.357108	7.199916	6.709041	7.321788	7.376362	6.628775	6.831596	6.332398	6.883084	7.196775	7.559097	7.599906	7.294389	7.135564	7.174851	6.882832	6.816379	6.407985		1,2-Benzoquinone	HMDB:HMDB12133	C 6H 4O 2	108	1.22	0
Ethyl phenylglycidate_RT6						8.173149			8.831751	8.456956				8.300545		8.697349	8.362099	8.232782	8.930705	8.759411	8.772802		8.748876		Ethyl phenylglycidate_RT6	HMDB:HMDB31623	C 11H 12O 3	192.1	11.68	0.05
2,4-Difurfurylfuran_RT2	6.650152	6.556083	6.708643	6.604345	6.53373	6.634637	5.978114	6.685734	6.356786	6.633178	6.250655	6.425443	6.717324	6.362266	6.723659	6.317788	6.747474	6.329966	6.345096	7.017093	6.488778	6.083006	6.423338	6.164905	2,4-Difurfurylfuran_RT2	HMDB:HMDB32217	C 14H 12O 3	228.1	8.82	0.33
(7'R*,8'S*)-Methyl 4,7'-epoxy-3,8'-bilign-7-ene-4',9'-dihydroxy-3',5-dimethoxy-9-oate_RT3	7.99467	8.05163	7.971697		8.247323	7.929053	8.215689	8.559805	8.310168		8.328953	8.662161	7.491458	7.589668	8.119776	7.822675	7.820427		8.579205	8.309305	8.487894	8.290108	8.063707	8.087957	(7'R*,8'S*)-Methyl 4,7'-epoxy-3,8'-bilign-7-ene-4',9'-dihydroxy-3',5-dimethoxy-9-oate_RT3	HMDB:HMDB34629	C 21H 22O 7	386.1	11.11	0.16
LysoPE(0:0/18:1(9Z))_RT2	6.536113		6.887665		6.409463										7.14135				7.421968					7.251047	LysoPE(0:0/18:1(9Z))_RT2	HMDB:HMDB11476	C 23H 46NO 7P	479.3	11.81	0.73
DGTS 22:5	6.987717	6.621453	6.874797	5.985952	5.254402	6.201534								6.915009			6.14445	5.786663							DGTS 22:5	INCHIKEY:ZHVNTBUNXHDXJX-KCJUIMCOSA-N	C 32H 51NO 7	561.4	16.38	0
Liqcoumarin	6.797486	6.802292	6.578026	6.526627	7.045571	6.858185	6.594623	6.737101	6.8848	6.857862	6.785162	6.914563	6.369002	6.952907	6.861284	6.939896	6.963866	6.764224	6.869006	7.112534	6.812737	6.633814	6.999284	7.037472	Liqcoumarin	HMDB:HMDB29518	C 12H 10O 4	218.1	11.31	0.79
Trichodiene_RT14								8.265162					7.699418				8.376625	8.339131			8.295251		8.20297		Trichodiene_RT14	INCHIKEY:YFLSTROSSKYYNK-CABCVRRESA-N	C 15H 24	204.2	25.36	0.41
Aceteugenol_RT4	8.311846	8.100983	8.306831	8.388319	7.7032	8.079517		6.56694			6.984989	7.044652	7.953881	7.461659		7.737678	7.860778	7.702862			7.059957	6.579662	6.455655		Aceteugenol_RT4	HMDB:HMDB34122	C 12H 14O 3	206.1	10.18	0
(9Me,4E,8E,10E-d19:3)sphingosine_RT4	6.997036	6.989842		6.792383	6.784026	6.961996		7.772651	7.225514					7.298618	6.896848	7.204571	6.508949	6.45554	7.060104		6.369943				(9Me,4E,8E,10E-d19:3)sphingosine_RT4	INCHIKEY:YWSMQDAGCQEIIC-SNNCSWOYSA-N	C 19H 35NO 2	309.3	19.42	0.22
6-[5]-ladderane-1-hexanol_RT1	7.048609	7.052056	7.164947	7.626032	7.741138	7.729492						7.216589		7.530948	7.395738	7.910251	7.592888	7.405675							6-[5]-ladderane-1-hexanol_RT1	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	8.61	0
PC 36:5_RT1	7.333247	7.30374		7.900629														7.019343		8.629453	8.976654	9.062272			PC 36:5_RT1	INCHIKEY:OFPDBVNCNKVYMH-CVSWTAQDNA-N	C 44H 78NO 8P	779.5	14.03	0.24
Ophiopogonin C'_RT5	7.119607	7.491401	8.411862	7.595129	8.035135	7.669279		8.628302		8.452144	8.082901	8.284975	8.220929	7.552406	7.894229	7.9011	7.741895	7.9594	8.562029		8.637661		8.492924	8.18791	Ophiopogonin C'_RT5	HMDB:HMDB29312	C 39H 62O 12	722.4	12.11	0.88
Halaminol A_RT5		7.303572				7.113674	7.825902	7.990774	7.782438				7.655419	7.112453	7.388157	7.407498									Halaminol A_RT5	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	15.85	0
4'-O-Methylkievitone_RT3	7.689905	7.664253		6.865705	7.149447		7.628164			7.47476	7.871897	8.178334	7.697732	7.702025	7.716574	6.923746	6.805486	7.045123				8.151704		7.911263	4'-O-Methylkievitone_RT3	INCHIKEY:UWWHTKLNJDNLDI-UHFFFAOYSA-N	C 21H 22O 6	370.1	11.16	0.04
all-trans-neoxanthin_RT4																7.083558	6.5299								all-trans-neoxanthin_RT4	INCHIKEY:PGYAYSRVSAJXTE-MTYISEJWSA-N	C 40H 56O 4	600.4	19.37	0.07
5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside_RT2			7.584475	8.054141	6.993998		7.960191	7.852094		7.778078	7.738436	7.588972	7.865214	6.722412		6.705246		6.872189	7.764421	7.66936	7.589691	7.520035	7.424225	6.85867	5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside_RT2	HMDB:HMDB34812	C 28H 34O 12	562.2	8.02	0.32
methyl 9-hydroperoxy-5,7,11,14,17-eicosapentaenoate_RT16								9.902274	9.710721			9.744969													methyl 9-hydroperoxy-5,7,11,14,17-eicosapentaenoate_RT16	INCHIKEY:GDSKYKXCFPEIPI-FPCPCMOOSA-N	C 21H 32O 4	348.2	29.06	0.09
N-oleoyl isoleucine	6.266344	6.537115	6.093219	5.640115	6.035691	5.988275	4.798152		6.866822				6.769274		6.469826	6.777865	7.234292	6.975218	5.828694	5.827988	5.481465	5.74805	5.335091		N-oleoyl isoleucine	INCHIKEY:TYWACVZIFBZIQZ-BSFUXZNJSA-N	C 24H 45NO 3	395.3	11.52	0.02
4,8 Dimethylnonanoyl carnitine_RT4							8.107013	8.329262		9.195076	8.676117				8.521788	8.732121				8.747599					4,8 Dimethylnonanoyl carnitine_RT4	HMDB:HMDB06202	C 18H 35NO 4	329.3	8.97	0.37
Hovenidulcioside B2_RT3	7.194305	7.284194	7.600215	7.438433	7.237178	7.251396	7.074538	7.372245	6.821447	7.137156	7.731153	7.808521	7.782146		7.343183	7.602159	7.492707	7.360587	7.015753	7.062834	7.297757	7.12348	7.078273	7.613088	Hovenidulcioside B2_RT3	HMDB:HMDB41549	C 38H 60O 12	708.4	11.79	0.6
beta-Elemenone_RT3	8.512978												8.097869												beta-Elemenone_RT3	INCHIKEY:ABLPGPHZENVRRH-DZGCQCFKSA-N	C 15H 22O	218.2	9.34	0.53
C16 Sphingosine_RT3					7.7652	7.367423	7.317739	7.267424	7.294989		7.23566	7.324298	7.015265	7.637916	7.878123				8.006266	7.615865	7.638391		7.780282	7.312693	C16 Sphingosine_RT3	INCHIKEY:BTUSGZZCQZACPT-YYZTVXDQSA-N	C 16H 33NO 2	271.3	13.88	0.02
Coccinoside A_RT1	7.414252	7.484106	7.453304	7.593709	7.643796		4.787657	5.952702	5.667646				7.005469	7.239593	7.297017	7.553319	7.247418	7.329914		6.450531		5.121291	6.234002		Coccinoside A_RT1	INCHIKEY:DUHPJKZNQNDQMP-QBTFZUBUSA-N	C 23H 24O 12	492.1	6.88	0
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT7	7.417076	8.056991	7.310771	8.422657	8.647099	8.41324	9.135894	8.34236	8.44932	7.921031			9.067635	9.097733	9.156994	9.11601	8.694283	8.838894	8.531351	9.155416	9.593042	7.77659	8.376109	7.552016	(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT7	HMDB:HMDB34555	C 31H 50O 2	454.4	14.97	0
Avocadienofuran_RT4		7.010739		6.822312		6.798452											7.048726								Avocadienofuran_RT4	HMDB:HMDB30926	C 17H 26O	246.2	9.49	0.45
5S-HETE di-endoperoxide_RT4	7.607075	7.309729	8.129524	6.765409	7.161468	7.272281	8.312491	8.733955	8.040336	8.244328	7.969065	8.356769	7.704102	8.101915	7.87724	7.351987	7.851415	7.257999	8.731758	9.123974	9.138926	7.992793	8.068773	8.218691	5S-HETE di-endoperoxide_RT4	INCHIKEY:DOXGUXRZAOCYPM-IPIAXWAYSA-N	C 20H 34O 8	402.2	15.82	0
8-Hydroxy-5,7,3',4'-tetramethoxy-4-phenylcoumarin_RT5						5.364153		6.852823	6.069512	6.102937	6.734839	4.597934		4.636259	5.622114		6.463652	6.948905	6.803082	6.647086	7.135831	6.919226	6.374753	5.99936	8-Hydroxy-5,7,3',4'-tetramethoxy-4-phenylcoumarin_RT5	INCHIKEY:NESSWJRYPSQBRF-UHFFFAOYSA-N	C 19H 18O 7	358.1	13.03	0.03
cholesta-5,7,8(14),22E-tetraen-3-one_RT5										6.560831										7.279646					cholesta-5,7,8(14),22E-tetraen-3-one_RT5	INCHIKEY:AJRNPFZYKICTEM-AQAVSRJYSA-N	C 27H 38O	378.3	13.38	0.52
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT2	8.348516	7.957015			8.106237	7.88196				7.940573	7.854747	7.976567	8.203242		8.26117							7.599236		7.78791	4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT2	HMDB:HMDB41679	C 11H 14O 5	226.1	6.23	0.07
Retinyl ester_RT5								8.886124			7.294519		7.630145	7.043536	7.333497				8.867943				8.182246	8.239452	Retinyl ester_RT5	HMDB:HMDB03598	C 20H 30O 2	302.2	15.65	0.5
Geraldol_RT1		5.577257	5.5017	5.188128			6.488897	6.369818	6.212761	6.007831	6.924173	6.250898					4.658789		6.119933	6.300636	5.938735		5.197928	5.577044	Geraldol_RT1	CASNO:21511-25-1	C 16H 12O 6	300.1	2.75	0
3-hydroxytetradecanoylcarnitine_RT7	8.235717	7.950684	8.621523	7.508409	7.617243	7.832253	8.685658	8.731885	8.691503	8.62156	8.101244	8.287323				8.794531	8.406054	8.259527	8.585042	8.658546	8.666863	8.308732	8.206247	8.247399	3-hydroxytetradecanoylcarnitine_RT7	INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N	C 21H 41NO 5	387.3	15.8	0
Lucidal_RT1		6.911234	7.338984	7.046719									6.839039						6.532346						Lucidal_RT1	HMDB:HMDB40454	C 30H 46O 3	454.3	10.62	0.22
Pseudolaric acid B	7.094874	6.311829	6.397824	6.32717		6.041553									4.536203		5.532208								Pseudolaric acid B	CASNO:82508-31-4	C 23H 28O 8	432.2	12.08	0
Stoloniferone N_RT3					8.585478																				Stoloniferone N_RT3	INCHIKEY:GLJKDOOTTFSYAH-NZBAGNKWSA-N	C 28H 46O 4	446.3	17.35	0.47
16,16-dimethyl-PGA2_RT3									10.33535															10.4013	16,16-dimethyl-PGA2_RT3	INCHIKEY:MOTPSJUHMGPRFZ-QEJIITRLSA-N	C 22H 34O 4	362.2	3.67	0.56
Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside_RT1	7.390604	7.418429	7.19451	7.179962		7.211892										7.070912	7.264153	7.150174							Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside_RT1	INCHIKEY:QPRAHMMZLWQOGS-XGGFGAQLSA-N	C 37H 38O 18	770.2	7.5	0
3-(3,4-Methylenedioxyphenyl)propenal_RT7										9.131735	8.803696			8.693462			9.03852	8.906247	9.023487		9.064671			8.989161	3-(3,4-Methylenedioxyphenyl)propenal_RT7	HMDB:HMDB33813	C 10H 8O 3	176	23.7	0.21
Sapidolide A_RT2	6.797157	7.491401	6.748438	6.835262	6.894336	7.789935	7.86223				7.554032			6.649999	7.640197	7.458484	7.466358	6.643935		6.831602	7.793736	7.367517	7.376733	7.452652	Sapidolide A_RT2	HMDB:HMDB41582	C 14H 18O 5	266.1	8.69	0.91
C17_Sphingosine_RT1																			6.540395						C17_Sphingosine_RT1	INCHIKEY:RBEJCQPPFCKTRZ-UHFFFAOYSA-N	C 17H 35NO 2	285.3	10.96	0.47
Geranylacetone_RT10		8.414255		8.130994							7.974383		7.931848	8.309715						8.444589				8.166789	Geranylacetone_RT10	HMDB:HMDB31846	C 13H 22O	194.2	23.92	0.84
2-oxo-heneicosanoic acid_RT5	8.064962	8.210699	8.394198	8.101046		8.022483	8.164278	8.433008	8.16214		7.337263	8.111122	8.476288	8.252761			8.36087	7.906467	8.492468	7.931867			8.153281	7.823042	2-oxo-heneicosanoic acid_RT5	INCHIKEY:RNIWLIHFOSDVEB-UHFFFAOYSA-N	C 21H 40O 3	340.3	17.53	0.72
25-hydroxy-23-oxovitamin D3 / 25-hydroxy-23-oxocholecalciferol_RT5								9.904373	9.342871		9.182092		8.944893	8.498188	9.03466						9.518386				25-hydroxy-23-oxovitamin D3 / 25-hydroxy-23-oxocholecalciferol_RT5	INCHIKEY:LJDYLLNFUNWTLY-JDLMUQTQSA-N	C 27H 42O 3	414.3	12.42	0.16
Diacetone-D-galacturonic acid_RT4					7.673973		7.303051	7.160745	7.266858	7.352366	7.238999	7.225857	7.316989	7.425501	7.409466				7.240623	7.371334	7.1361	7.193443			Diacetone-D-galacturonic acid_RT4	CASNO:25253-46-7	C 12H 18O 7	274.1	9.35	0.02
6'-Apiosyllotaustralin_RT2	7.554842	7.591536	7.651947	7.592993	7.807466	7.620449	7.53462	7.36664	7.243308	7.817019	7.562612	7.62613	7.514527	7.349787	7.782078	6.989333	7.149275	7.199944	7.692177	7.430844	7.169819	7.33075	7.465318	7.474984	6'-Apiosyllotaustralin_RT2	HMDB:HMDB34207	C 16H 27NO 10	393.2	5.57	0.01
5,11-Eicosadienoic acid_RT6		5.555467	5.986315	5.761255	6.449692		6.237669	6.846666	5.920075	6.132694		5.977463	6.822976	6.027651	5.754507	6.480726	6.695076	5.836096	6.644089	6.762668	6.735599	6.707767	6.757669	6.584077	5,11-Eicosadienoic acid_RT6	INCHIKEY:RCYNQXHBZULXMM-DSIBUQCCSA-N	C 20H 36O 2	308.3	17.07	0.04
11(12)-EpETrE-EA_RT1	6.726665	6.906413	7.071144	6.555822	6.921848	7.34587	6.533293	6.428223	6.996339	6.990141	6.355528		7.301198	6.771383	6.978082	8.382347	7.400348	7.789979	6.372726	6.698302	6.502233		6.58379		11(12)-EpETrE-EA_RT1	INCHIKEY:TYRRSRADDAROSO-KROJNAHFSA-N	C 22H 37NO 3	363.3	13.94	0
Tetracosatetraenoyl carnitine_RT2														7.105168											Tetracosatetraenoyl carnitine_RT2	HMDB:HMDB60158	C 31H 53NO 4	503.4	11.45	0.47
Gravolenic acid_RT1	6.935533	6.91015		6.86078	7.245692	7.327821	7.777306	7.582039	7.631273	7.32866	7.641354	7.718128	7.481517		7.133342	7.028308	7.255111	7.307655	7.696025	7.373421	7.759075	7.540169	7.57876	7.606922	Gravolenic acid_RT1	HMDB:HMDB33884	C 14H 16O 6	280.1	7.43	0
(-)-Isorotundene_RT16			8.243894			7.911425					7.955718	8.031925			8.03458	8.221714						8.231367			(-)-Isorotundene_RT16	INCHIKEY:NPHFULIVCUBDDN-DVLUHMITSA-N	C 15H 24	204.2	26.99	0.86
NCGC00385713-01!1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-diol_RT2	6.364543									6.140969			6.172697	6.554601									6.360794	6.100658	NCGC00385713-01!1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-diol_RT2	INCHIKEY:GGNVNVJXTWDKHG-UHFFFAOYSA-N	C 20H 26O 4	330.2	15.35	0.25
(1alpha,6alpha,7alphaH)-2,4(15)-Copadiene_RT11														7.678062											(1alpha,6alpha,7alphaH)-2,4(15)-Copadiene_RT11	HMDB:HMDB36796	C 15H 22	202.2	28.86	0.47
(4E,8E,10E-d18:3)sphingosine_RT9							6.103873	5.903934	6.212606	5.618773						4.635031	4.559308	5.473556	4.532871	4.68357	5.653343	6.027823	6.096106	6.479519	(4E,8E,10E-d18:3)sphingosine_RT9	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	20.79	0
15,16-dihydroxy-octadecanoic acid_RT6	7.447174	6.919569	7.252263	6.961753	6.505095		7.91602	8.243222	8.031891	7.919135	7.652179	7.659801	6.782865	6.260766		5.249587	7.368751	7.269508	7.648278	8.05014	8.152229		7.973833	7.414224	15,16-dihydroxy-octadecanoic acid_RT6	INCHIKEY:LSFLNLHTOKKPHT-UHFFFAOYSA-N	C 18H 36O 4	316.3	17.5	0.06
Pollenitin 8-acetate_RT1		6.846461	5.688855	7.584938	6.725677	7.424638	9.046548	8.75452	8.602787	8.833892	8.97769	8.287781	7.636736	7.700784	7.622674	7.269326	7.736061	7.390237	8.777971	9.09834	8.734719	7.028421	8.072669	8.267997	Pollenitin 8-acetate_RT1	INCHIKEY:ILFLUWBVDTWXDJ-UHFFFAOYSA-N	C 18H 14O 8	358.1	2.76	0
2,4-Dimethylpimelic acid_RT8		7.295431		6.944087	7.99655				7.109718				8.272102		7.363723	6.451073									2,4-Dimethylpimelic acid_RT8	HMDB:HMDB59760	C 9H 16O 4	188.1	11.33	0.21
lysoDGTS 22:7_RT2				6.734733	7.123021		6.503597			7.036407					7.302604			6.295392			7.11551	7.17931	6.586588		lysoDGTS 22:7_RT2	INCHIKEY:FLPRVADKZDTTPP-XOXGXCDANA-N	C 32H 49NO 6	543.4	13.49	0.77
Tridecylic acid_RT1	7.599053	8.44278	8.647701	8.812287	8.830372	7.324211	9.01951	9.07953	8.822051	9.122231	8.678077	8.963116	8.85931	8.369031	8.5912	7.798452	8.962038	8.897963	9.194706	9.256237	9.232661	9.187743	9.048738	8.987171	Tridecylic acid_RT1	INCHIKEY:SZHOJFHSIKHZHA-UHFFFAOYSA-N	C 13H 26O 2	214.2	9.72	0.13
cholesta-5,7,8(14),22E-tetraen-3-one_RT2					7.372954			8.248841		7.930695	7.747896										7.813476		7.363246		cholesta-5,7,8(14),22E-tetraen-3-one_RT2	INCHIKEY:AJRNPFZYKICTEM-AQAVSRJYSA-N	C 27H 38O	378.3	12.17	0.46
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT11					6.760057	7.431821						6.824435	6.631806		7.818365		8.018877	8.002723						6.686971	1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT11	HMDB:HMDB59696	C 13H 18	174.1	13.02	0.13
Melongoside H_RT2		8.746749			8.464746					8.322723		8.477898		8.173367	8.175359	8.09513			8.244489	8.429621	8.414202			8.462367	Melongoside H_RT2	HMDB:HMDB40497	C 45H 72O 17	884.5	9.54	0.53
6-[5]-ladderane-1-hexanol_RT6	7.202351		6.98738	6.952271		7.889594	7.409832										7.597166	7.572191							6-[5]-ladderane-1-hexanol_RT6	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	10.91	0.21
6-[5]-ladderane-hexanoic acid_RT8	8.125215	8.162267	8.42332	8.056036	8.165257	8.256529	6.710571		6.938498			7.40425	7.932511	8.232616	8.161091	8.389318	8.557844	8.469138	7.635948		7.823083		7.563185		6-[5]-ladderane-hexanoic acid_RT8	INCHIKEY:FWADMOZVPHIBNO-UHFFFAOYSA-N	C 18H 26O 2	274.2	12.89	0
8S-HETrE_RT7										5.177742				6.416611	6.305007		4.656019	4.714225			6.905068	5.222911			8S-HETrE_RT7	INCHIKEY:SKIQVURLERJJCK-RDCCVJQZSA-N	C 20H 34O 3	322.3	17.97	0.28
3R-hydroxy-eicosanoic acid_RT3				7.045342	7.32198		7.295735	7.60791	6.886851	6.857656		7.032208	7.064424	7.176373	6.658482	7.190149	7.347726	7.580007	7.652493	7.40262	7.76276	8.02586	7.78498	7.825689	3R-hydroxy-eicosanoic acid_RT3	INCHIKEY:XXKHCFPQYSMGCI-LJQANCHMSA-N	C 20H 40O 3	328.3	12.29	0
9Z,12Z-Octadecadienal_RT7			8.074897				8.293726	8.480129	8.447455				7.960561					7.945852			8.284595	8.478933	8.23818	7.924933	9Z,12Z-Octadecadienal_RT7	INCHIKEY:HXLZULGRVFOIDK-HZJYTTRNSA-N	C 18H 32O	264.2	16.34	0
NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol_RT1							5.011957	5.809949	5.013587	5.1644	5.051556	5.49584									6.949938	5.38967	5.777439	5.911674	NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol_RT1	INCHIKEY:GGIDHIBVLYVTAU-QGPLIYBISA-N	C 20H 30O 13	478.2	6.68	0.13
N-stearoyl serine_RT5						9.265366	9.753977	9.925282	9.851954	9.897934	9.25543	9.496514		9.45446	9.420256					9.919895			9.408866		N-stearoyl serine_RT5	INCHIKEY:CLHUCXCVFSEJRR-IBGZPJMESA-N	C 21H 41NO 4	371.3	15.79	0.01
(R)-Bitalin A_RT2	7.461262	7.418802	7.389138		7.700941			7.278911		7.226312		7.123862	7.575744	7.618088				7.39555	7.963824	7.304423	7.993416	6.83692	7.756863	7.537993	(R)-Bitalin A_RT2	HMDB:HMDB40358	C 13H 14O 3	218.1	8.66	0.21
delta3,5-Deoxytigogenin_RT6				7.352176		7.403232	9.141171	9.573051	9.004891	9.012574	8.85902	9.142864	7.955747	7.717148	8.160048	8.718601		7.912718	9.044725	8.875944	9.45013	9.149958	8.991581	9.118175	delta3,5-Deoxytigogenin_RT6	HMDB:HMDB34192	C 27H 40O 2	396.3	12.76	0
4-Methylphenyl dodecanoate_RT3	7.186651	7.317856	7.07813	6.713592	7.054366	6.919049	7.26682	8.119821	8.176045	7.273289	7.338185	8.407054	6.772594	7.453973	7.038065	8.640162	7.748869	7.679605	7.386749	8.166018	8.59931	7.432237	7.374996	7.101975	4-Methylphenyl dodecanoate_RT3	HMDB:HMDB37711	C 19H 30O 2	290.2	15.93	0.03
PC(16:1(9Z)/2:0)_RT3	6.892341		7.292978	7.219699		6.636628	8.176029	8.398719	8.443121	8.162611	7.741845	7.876525		7.509604			7.160812		7.932865	8.052879	7.788988	7.948277	7.960629	7.798336	PC(16:1(9Z)/2:0)_RT3	INCHIKEY:QALLXIUHRUVULB-OKFWSBNLSA-N	C 26H 50NO 8P	535.3	12.48	0
13S-HpOTrE_RT14	6.523458	8.739386	8.693356						7.953029		6.933087								7.943285	7.966859		7.877887	7.965643		13S-HpOTrE_RT14	INCHIKEY:UYQGVDXDXBAABN-FQSPHKRJSA-N	C 18H 30O 4	310.2	16.01	0.08
Lauroyl diethanolamide_RT6	7.608731	7.74386	7.568279	7.336314	7.802871	7.372878	7.448833	7.849212	7.416563		7.963376	7.937879	7.195434		7.387945	7.185752	7.776965	7.786167	7.753506	7.709241	7.640661	7.21091	7.513692	7.495904	Lauroyl diethanolamide_RT6	HMDB:HMDB32358	C 16H 33NO 3	287.2	12.25	0.49
C14 sphingosine_RT5	7.805143	6.938653	7.739018	7.743645	7.520597		7.291389	7.131512	7.436144	7.951604	7.105273	7.984129	7.980134	7.644485	7.776606	7.607767		7.833302	7.99889	8.024488	7.928729	7.84981	7.177549	7.012035	C14 sphingosine_RT5	INCHIKEY:VDRZDTXJMRRVMF-NXFSIWHZSA-N	C 14H 29NO 2	243.2	12.54	0.4
6-epi-LTA4_RT4							7.887187	8.647156	7.490303	7.902745	6.651313		7.435492	7.156477	7.682819		7.59111		8.027147	8.775228	8.376809		7.906133	7.603484	6-epi-LTA4_RT4	INCHIKEY:UFPQIRYSPUYQHK-NSEFZGNTSA-N	C 20H 30O 3	318.2	11.9	0
PI(P-20:0/14:1(9Z))_RT4	7.330113	7.79286	7.809317	7.670738	7.588471	6.475329	6.786594	7.216175	5.732254	6.379067		5.523486	8.233497	7.875701	8.230875	7.031695	6.903962	7.34346	7.232219	7.327057	7.184168		6.900823	6.499243	PI(P-20:0/14:1(9Z))_RT4	INCHIKEY:LPNZZBCVGFJDAH-ARYPENEASA-N	C 43H 81O 12P	820.5	19.81	0
Thesinine 4'-O-glucoside_RT1		7.868747	7.916965	7.15332			7.182194	7.669291		7.117766	7.020834	7.306777		8.04665		7.713735	7.511321	7.307722	7.535475	7.272549	7.188075	7.39498	7.175758		Thesinine 4'-O-glucoside_RT1	HMDB:HMDB39900	C 23H 31NO 8	449.2	9.04	0.65
Tridecyl phloretate_RT3		8.028202	7.872319	7.936333	7.793036	7.919928							7.725492	7.523239		7.612178	7.631667	7.99195							Tridecyl phloretate_RT3	HMDB:HMDB35477	C 22H 36O 3	348.3	10.39	0
Clavepictine B_RT1	7.428063	7.166675	7.207695	7.088367	7.206015	7.180092	7.183365	7.08234	7.277177	7.531762	7.43542	7.865167	7.282846	7.343508	7.415136	7.158169	7.64403	7.135112	7.307914	7.652702	7.256002	7.695328	8.238651	7.64954	Clavepictine B_RT1	INCHIKEY:BWYKUGCLFVUKMC-PFAWIIGSSA-N	C 20H 35NO	305.3	10.45	0.01
9,13-octadecadienoic acid_RT5	8.794117	8.362206	8.393867	8.27764	8.082258	8.632398		8.300808	8.676738			8.234836	8.359707	9.181629	7.222345		8.783201	8.483166		8.318285	8.490487	8.455306	8.482187	8.197725	9,13-octadecadienoic acid_RT5	INCHIKEY:PTZHXFYJEGLBBA-QPHGKBKNSA-N	C 18H 32O 2	280.2	11.36	0.64
1-Heptanamine_RT3	7.047771	6.941944	6.865585	6.927074	6.940829	6.740392	6.695075	6.576932	6.669823	6.777977	6.458478	6.543531	7.003387	6.955842	6.884339	7.023133	7.146324	7.163336	7.019052	6.869092	6.842253	6.730923	6.75791	6.513074	1-Heptanamine_RT3	CASNO:111-68-2	C 7H 17N	115.1	20.74	0
Ricinoleic acid methyl ester_RT8	8.640607	9.602633	9.445112	8.814449	8.890739	8.78537	9.381405	9.592382	9.390921	9.529972	9.036261	9.424221	9.337868	8.864131	9.007505	9.032668	9.074431	9.023071	9.245949	9.214059	9.440178	9.517471	9.270882	9.445028	Ricinoleic acid methyl ester_RT8	CASNO:141-24-2	C 19H 36O 3	312.3	16.15	0.07
NCGC00385022-01![3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate	6.591521	6.587868	6.819023	6.739038	6.591383	5.653095	6.065	6.072828	6.128148	6.033	6.424503	5.850988	5.357598	6.246841	6.614872	6.08932			7.061391	5.73099	6.370882	5.561934	5.279222	5.722034	NCGC00385022-01![3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate	INCHIKEY:MFOVLHFTNQGRLH-BFMVXSJESA-N	C 20H 22O 11	438.1	6.03	0.05
N-(6-aminohexanoyl)-6-aminohexanoic acid_RT2													6.891482	7.118323	6.985641		6.11855			5.11759	5.728708				N-(6-aminohexanoyl)-6-aminohexanoic acid_RT2	INCHIKEY:IWENLYKHSZCPRD-UHFFFAOYSA-N	C 12H 24N 2O 3	244.2	7.71	0
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT2								8.093637	8.100889	7.871243		7.554287	8.629811	8.597944							8.274677				Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT2	INCHIKEY:QZNRDKYJASOYMZ-QBCCLPOMSA-N	C 45H 38O 18	866.2	7.86	0.11
Torosaflavone C_RT2	7.479949	7.439089		7.73911	7.126534	7.101476	7.02368			6.831799			7.213174		7.507522		7.06512	7.116395	6.624962						Torosaflavone C_RT2	INCHIKEY:JQIASYPXXAIEFJ-KSFYIVLOSA-N	C 22H 16O 8	408.1	7.51	0.09
Myrsinone_RT2	7.807122			7.962163	7.846506	7.636187	6.871114			6.661658		4.98225	7.664112	7.800807	7.809705	7.750308	7.842466		6.693852	6.626035	6.627397	6.51179	4.888877		Myrsinone_RT2	HMDB:HMDB40646	C 17H 26O 4	294.2	8.83	0.07
Coriandrinonediol_RT3			7.485819				6.371813		6.80158		6.640193	6.445469	6.338809		6.76777					6.522091	6.948305	6.6515	6.514482	4.685163	Coriandrinonediol_RT3	HMDB:HMDB38799	C 30H 50O 3	458.4	14.27	0.47
PG(16:1(9Z)/0:0)_RT3		7.016281	6.925271	6.688646	7.179003	7.396416			7.24432					7.206526	6.753641	8.063313	7.416074	7.274856							PG(16:1(9Z)/0:0)_RT3	INCHIKEY:JSKJPUCKVIJTKI-PNHFMCTPSA-N	C 22H 43O 9P	482.3	14.94	0
Tridecanamide_RT2	7.386609	7.094944	7.22044	6.835966	7.408596	7.307706	7.465506	7.915504	7.420527	7.889116	7.756684	8.059914	6.831434	7.130352	7.076631	7.277592	7.455071	7.37958	7.674179	7.971416	7.88698	7.720433	7.88793	7.969733	Tridecanamide_RT2	INCHIKEY:RSSGSPAYFRXVKG-UHFFFAOYSA-N	C 13H 27NO	213.2	14.71	0
Apigenin 7-(6''-malonylneohesperidoside)_RT1	6.740729		7.415373	7.06122											7.391743										Apigenin 7-(6''-malonylneohesperidoside)_RT1	INCHIKEY:FZDRRQITRWLLCV-FDUHKKDTSA-N	C 30H 32O 17	664.2	5.31	0.43
gamma- 12(13)-EpODE_RT3				7.596536			8.244695	8.404959	8.529552	9.035259			8.481548	8.648895			8.827654					8.915417	9.12526	8.962958	gamma- 12(13)-EpODE_RT3	INCHIKEY:TVHXKPMFCYEQTM-YMVJEYMASA-N	C 18H 30O 3	294.2	8.79	0.02
delta3,5-Deoxytigogenin_RT5	7.91229	8.276432	8.978018	8.354027											8.555287		8.61969	8.252099	9.237715			9.147182			delta3,5-Deoxytigogenin_RT5	HMDB:HMDB34192	C 27H 40O 2	396.3	12.18	0.68
Asparagoside B	6.805763	6.565888	6.569011	6.966248	7.067404	6.862266	6.908425	6.782452	6.803134	7.124196	6.977344	7.106728	7.05946	7.181774	7.538585	7.113658	6.456903	6.979295	7.389972	7.39454	7.706334	7.2346	7.149794	7.006556	Asparagoside B	HMDB:HMDB29315	C 33H 56O 9	596.4	9.59	0
Ophiopogonin C'_RT3	7.903964			7.572515	7.616826		7.997108		7.513623		7.863948	8.03427			6.729557		6.996394							7.886238	Ophiopogonin C'_RT3	HMDB:HMDB29312	C 39H 62O 12	722.4	10.6	0.47
Ponganone V_RT3																						7.019495			Ponganone V_RT3	INCHIKEY:XNGHNFHZIWCLLJ-SFHVURJKSA-N	C 22H 22O 6	382.1	11.45	0.47
Hebevinoside IX							7.040992	6.961164	6.939796	7.311999	5.673656	7.348911	6.910208	6.037394	5.999424		4.573774	5.665305	7.303289	6.839646	6.967038	6.893988		7.320698	Hebevinoside IX	HMDB:HMDB34599	C 35H 58O 7	590.4	16.57	0
4'-O-Methyldavidioside_RT2	7.646229	7.944287	7.029198	6.429714	8.158465	8.053427	6.605438	8.139761	7.609855	7.963535	6.673262	8.284924	6.522256	8.024558	8.013173	6.721549	8.090997	8.061011	8.388274	8.163184	7.825533	6.387714	7.94732	6.679205	4'-O-Methyldavidioside_RT2	INCHIKEY:ZZYCSCHEPKHDHN-UHFFFAOYSA-N	C 22H 26O 9	434.2	11.42	0.83
Nordihydrocapsiate_RT1	7.283765	7.179002	8.178158	7.166308		7.195889							7.550548	7.434871		7.298474		7.448287							Nordihydrocapsiate_RT1	HMDB:HMDB34779	C 17H 26O 4	294.2	8.02	0.04
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione_RT5					7.230502	7.011608		7.70799	7.550576	7.603922	8.55547	7.467615		6.959973		7.302264			7.800107	8.523492	7.693986	7.623345		8.498641	1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione_RT5	HMDB:HMDB31771	C 12H 14O 5	238.1	12.1	0.02
8Z,11Z,14Z-heptadecatrienal_RT7	6.694456	7.037159	6.762278		4.759284	5.752584	6.975429	7.617741	7.144989	7.256567	7.321829	7.680815	5.52491	6.294636	6.31398	7.075367	7.04363	6.974263	7.46273	7.901383	7.666594	7.323409	7.530274	7.240567	8Z,11Z,14Z-heptadecatrienal_RT7	INCHIKEY:NIPNNUONNZABRE-PDBXOOCHSA-N	C 17H 28O	248.2	15.36	0
(Z)-13-Oxo-9-octadecenoic acid_RT2	8.410235		8.598357	8.699883	9.257895	8.767301	7.829516						8.693331	8.825548	8.909066	9.110151	8.77575	8.449486	8.235067						(Z)-13-Oxo-9-octadecenoic acid_RT2	HMDB:HMDB29796	C 18H 32O 3	296.2	8.51	0
Hydroxyprolyl-Tyrosine	5.546554	5.794826	5.373156	5.498829	5.2676	4.892482	7.484144	6.755084	6.77561	6.925826	7.310997	6.842132	5.562416	5.223189	5.520036	5.884187	5.648267	5.695232	8.086217	6.27527	6.134224	6.582548	6.52004	6.491015	Hydroxyprolyl-Tyrosine	HMDB:HMDB28875	C 14H 18N 2O 5	294.1	2.74	0
(R)-2-Hydroxysterculic acid_RT3	6.906825		7.170614	7.214381	7.055871	7.003477	8.042318						7.24662		7.149205	8.932302	7.500942				7.131289	7.812212		6.65404	(R)-2-Hydroxysterculic acid_RT3	HMDB:HMDB31060	C 19H 34O 3	310.3	14.42	0.59
D-erythro-Sphingosine C-15_RT2	7.445713			7.312248		6.937973		7.316318		6.967114	6.7569		6.794092	7.07698	6.860538		7.305181	6.880322		7.230228	7.346483	6.512967	6.687524		D-erythro-Sphingosine C-15_RT2	CASNO:86555-28-4	C 15H 31NO 2	257.2	10.85	0.94
11-Methyl-9Z,12-tridecadienyl acetate_RT6	7.90788	7.939721	7.927491			7.648932	7.974678	8.08559	7.579543			7.266973				7.963397	8.174613	8.385769	8.152719	8.136766		6.749959	8.032625		11-Methyl-9Z,12-tridecadienyl acetate_RT6	INCHIKEY:ASUUBOCEHJFFRV-QBFSEMIESA-N	C 16H 28O 2	252.2	10.74	0.01
cholesta-5,7,8(14),22E-tetraen-3-one_RT4	7.354074	7.549149					8.177732		7.824615			7.92121	7.821512							8.033604		8.122641	7.387055	7.919731	cholesta-5,7,8(14),22E-tetraen-3-one_RT4	INCHIKEY:AJRNPFZYKICTEM-AQAVSRJYSA-N	C 27H 38O	378.3	12.32	0.31
Pentylbenzene_RT3	8.195803	8.130294	8.307393		8.187155								7.654785	8.206649	8.502007		8.430234	8.38028				8.654255	8.576328		Pentylbenzene_RT3	HMDB:HMDB59834	C 11H 16	148.1	7.51	0.04
Maltyl isobutyrate_RT4			7.805623	7.942086	8.148103				7.430767	8.769735	7.460207		7.179428	7.846627		8.04985	8.105454	8.582644		7.60132		7.516809			Maltyl isobutyrate_RT4	HMDB:HMDB32365	C 10H 12O 4	196.1	6.08	0.18
1,2-Dihydrodehydroguaiaretic acid_RT1								6.545535					6.663467				6.725968	4.412876		7.909925	6.12564	7.779467	7.479426	6.052238	1,2-Dihydrodehydroguaiaretic acid_RT1	HMDB:HMDB36409	C 20H 22O 4	326.2	13.51	0.06
MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT7	7.279835			7.333466		7.770188							8.005673		8.139954	7.416339	7.003695	7.219042							MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT7	HMDB:HMDB11540	C 21H 36O 4	352.3	11.96	0.04
alpha-Phellandrene_RT7		8.724474			8.704823										8.521956										alpha-Phellandrene_RT7	HMDB:HMDB35850	C 10H 16	136.1	22.73	0.65
PS(18:0/0:0)_RT1	6.899992	6.679726	7.038223	6.633793	6.500077	6.409886	6.815729	7.105546	6.912692	6.484061	5.729762	6.2471	7.003883	7.131013	6.991209	6.904827	6.504306	6.194586	6.758555	6.393342	6.243187	6.61575	6.479391	5.672205	PS(18:0/0:0)_RT1	INCHIKEY:ZPDQFUYPBVXUKS-YADHBBJMSA-N	C 24H 48NO 9P	525.3	10.77	0.01
7-Allyloxy-4-methylcoumarin_RT4								6.797853	6.615777	6.882234	6.734979	6.937577								6.414489	6.45685	7.49815	6.586698	6.629132	7-Allyloxy-4-methylcoumarin_RT4	CASNO:3993-57-5	C 13H 12O 3	216.1	13.53	0
Formononetin 7-O-rutinoside_RT1							7.461323	7.731575	7.459046	6.367356	6.699262	6.92173		6.839125	6.786951		6.936021	6.822468	7.663846	7.521094	7.587601	7.263387	7.560883	7.577076	Formononetin 7-O-rutinoside_RT1	INCHIKEY:ZSCRYAYQFLBRDF-YLRASRHPSA-N	C 28H 32O 13	576.2	7.77	0
Cluster of SQMG(16:1(13Z)/0:0)_RT3	7.687737	7.714547	8.067065	7.780323	7.936353	7.897558	8.0015	7.899907	7.738408	7.581827	7.519529	7.847304	7.456531	7.717716		8.205586	7.515762	7.595091	7.945477	7.56811	7.646518	8.061543	8.088613	7.976117	Cluster of SQMG(16:1(13Z)/0:0)_RT3	INCHIKEY:WPFJBIZXTPFCFW-DHBOFLPISA-N	C 25H 46O 11S	554.3	10.73	0.1
SQMG(16:1(13Z)/0:0)_RT3	7.687737	7.714547	8.067065	7.780323	7.936353	7.897558	8.0015	7.899907	7.738408	7.581827	7.519529	7.847304	7.456531	7.717716		8.205586	7.515762	7.595091	7.945477	7.56811	7.646518	8.061543	8.088613	7.976117	SQMG(16:1(13Z)/0:0)_RT3	INCHIKEY:WPFJBIZXTPFCFW-DHBOFLPISA-N	C 25H 46O 11S	554.3	10.73	0.1
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxytridecanoic acid_RT3	7.525866	7.685443	7.983529	7.719434	7.821461	7.680216	8.0015	7.899907	7.738408	7.581827	7.519529	7.847304	7.444223	7.62741		8.162328	7.499569	7.507053	7.945187	7.564671	7.646518	8.061543	8.088613	7.976117	2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxytridecanoic acid_RT3	INCHIKEY:MBOSFCFYOLTTNJ-QHEQQTTKSA-N	C 25H 46O 13	554.3	10.73	0.09
Apigenin 7-(6''-malonylneohesperidoside)_RT2	6.892747	7.981107	7.507975	7.207436	7.493265										7.479902			6.704117							Apigenin 7-(6''-malonylneohesperidoside)_RT2	INCHIKEY:FZDRRQITRWLLCV-FDUHKKDTSA-N	C 30H 32O 17	664.2	5.88	0.02
O-dodecanoylcarnitine_RT1	5.804459	5.9453	6.530241	5.377083	6.888493	6.515792	6.801053	6.858303	7.141919	7.633417	7.38218	8.282124	6.217128	7.270892	6.981321	7.392558	7.165235	6.943581	7.349614	7.85857	7.896257	8.130345	8.249488	7.986167	O-dodecanoylcarnitine_RT1	INCHIKEY:FUJLYHJROOYKRA-UHFFFAOYSA-N	C 19H 37NO 4	343.3	9.61	0
1alpha,25-dihydroxy-18-methylidenevitamin D3 / 1alpha,25-dihydroxy-18-methylidenecholecalciferol_RT2	4.638227	4.740639	6.721524	6.816737	7.102819	6.577536	7.566048	7.423851	7.045864	7.545581	6.760319	7.279125	7.223933	7.050591	6.537979	6.869632			7.437853	7.398824	7.511464	6.935779	7.116195	7.46697	1alpha,25-dihydroxy-18-methylidenevitamin D3 / 1alpha,25-dihydroxy-18-methylidenecholecalciferol_RT2	INCHIKEY:XIAQXUNMTDSTCO-JJWMBMNSSA-N	C 28H 44O 3	428.3	12.6	0
lysoDGTS 25:3_RT2	7.798308	7.777431		7.864403	7.887409			7.796809			7.080909	7.10649						7.975652							lysoDGTS 25:3_RT2	INCHIKEY:BUXLDWGARZFLEP-YDGTZJKXNA-N	C 35H 63NO 6	593.5	13.86	0.3
PS(14:0/20:0)	7.703675	7.984484	8.162786	7.632255	7.847834	7.798005	7.293475	7.738707	6.833545	6.341488		5.129227	8.170668	8.104647	8.329763	7.860811	7.467462	7.697491	8.307212	8.027723	8.108211	8.020022	7.57879	7.360674	PS(14:0/20:0)	INCHIKEY:GPYOTWLVJFRBPU-AARKOHAPSA-N	C 40H 78NO 10P	763.5	14.78	0
Geranyl phenylacetate_RT6	7.389388			7.052988	7.16191	7.517911	8.064462	8.135336	8.12685	8.295671	8.141459	8.271749	7.07225	8.235964		7.523325	7.620993	7.522594	7.899067	8.093449	7.877687	8.026646	8.003198	8.163662	Geranyl phenylacetate_RT6	HMDB:HMDB38257	C 18H 24O 2	272.2	15.73	0
(-)-Tamariscene_RT1									7.979313														8.201943		(-)-Tamariscene_RT1	HMDB:HMDB37676	C 15H 24	204.2	0.41	0.55
Hovenidulcioside B1_RT2	7.153156	7.123946	7.19259	7.082952	7.816534	6.848104	6.722286		6.834042			6.71593	7.02706	7.169835	7.223484	6.885824	7.071657	7.012743		7.189951	7.070728				Hovenidulcioside B1_RT2	HMDB:HMDB41548	C 44H 70O 16	854.5	10.51	0.01
2'-Hydroxy-3,4,5,4',6'-pentamethoxychalcone_RT4					7.085698		7.070591	7.302233	7.140858	7.626803	7.38546	7.597079	7.251084		7.66719	7.101852	6.526606	6.589566	7.384186	7.26917	7.430745	7.357453	7.107957	7.391012	2'-Hydroxy-3,4,5,4',6'-pentamethoxychalcone_RT4	INCHIKEY:BEDDITQSLNWAOP-VOTSOKGWSA-N	C 20H 22O 7	374.1	9.56	0
13S-HOME(11E)_RT5	7.787318				7.751282		8.404912		8.618003	8.463484	7.776676	8.149392	8.30724		6.965748	8.955436				8.033783	8.413028	8.515352	8.36646		13S-HOME(11E)_RT5	INCHIKEY:KGXOGOBIBIIEAW-VMEIHUARSA-N	C 18H 34O 3	298.3	11.5	0.73
DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT3								7.412425	7.308796	7.523223		7.473231					6.972479		6.996461	7.68967	7.763808	7.709624	8.131692	7.370329	DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT3	INCHIKEY:BBHULGPKYCCBME-AXCVOLLUSA-N	C 36H 60O 5	572.4	13.17	0
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT1	8.539469												8.571064	8.865202							8.707043				Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT1	HMDB:HMDB30132	C 39H 62O 13	738.4	9.31	0.2
2-Acetylfuran_RT2		7.632994	8.251163		7.467641	7.893712							7.329037												2-Acetylfuran_RT2	HMDB:HMDB33127	C 6H 6O 2	110	9.96	0.07
Polydine_RT3	6.097158	5.785487	6.318053		6.095654	6.104412	6.26608	6.902096	6.308301	6.227084	6.671746	6.725673		6.163066	6.160961	6.384459	6.562008	6.270519	6.178117	6.881446	6.855152	5.766523	6.881234	6.478777	Polydine_RT3	INCHIKEY:UQKKDJWFQBNZBJ-IOSWLDEWSA-N	C 20H 22O 10	422.1	11.24	0.14
Coriandrone E_RT4	6.980588	7.002608	8.126005	6.720032	7.202415	7.570679	6.57929	6.952653	6.991253	7.244555	8.029986	8.183951	6.434996	8.213227	6.920579	7.047749	7.110925	6.906193	8.137425	8.538914	8.519921	8.511435	8.367826	7.097073	Coriandrone E_RT4	HMDB:HMDB29971	C 13H 12O 5	248.1	11.31	0.04
Ramosismin_RT5	7.502551				7.614594		7.907158	8.353901	7.830706	8.536798	8.358432	8.491603	6.707426	6.990777	7.571051	7.319008	7.165868	6.995519	8.269789	8.265056	8.239573	8.201961	8.111961	8.125455	Ramosismin_RT5	INCHIKEY:GMUQYFZXKQJSME-QPJJXVBHSA-N	C 20H 20O 6	356.1	11.08	0
15-eicosenoic acid_RT4	5.518284			5.6158	6.221376		6.834016	6.600521	6.609425	6.638469		5.749171	6.288286	6.833181	5.905474	6.661232	6.966722	6.184692	6.765473	6.959541	7.113852	6.690168	6.664184	6.222364	15-eicosenoic acid_RT4	INCHIKEY:IOXXMKVPBSHVKL-AATRIKPKSA-N	C 20H 38O 2	310.3	17.85	0
(22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol_RT8														7.134283	7.101367										(22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol_RT8	INCHIKEY:UBJWUTCRXGEEAN-OPPMWEQISA-N	C 27H 42O 3	414.3	18.9	0.01
8-Ocimenyl acetate_RT2		8.175758	8.29127				8.313026	8.57521	8.036201			8.498989	7.925948		8.183636				8.734264	8.751719	8.761047	8.721867	8.65557		8-Ocimenyl acetate_RT2	HMDB:HMDB39685	C 12H 18O 2	194.1	7.45	0.01
beta-Hydroxy-2,3,4,5,2',4',5'-heptamethoxychalcone_RT1		7.1963	6.884613	7.07803	6.930426	6.818805	7.17693	6.904158	6.68745	6.861238	6.885045	6.899117	6.752495				6.938808		7.227686	6.882621	6.640097	7.197364	6.959122	6.967418	beta-Hydroxy-2,3,4,5,2',4',5'-heptamethoxychalcone_RT1	INCHIKEY:CHVACGOOXOYUAE-UHFFFAOYSA-N	C 22H 26O 9	434.2	8.45	0.16
9,12-dioxo-dodecanoic acid_RT2	8.417275		8.257258	8.493444	8.240088								7.95396	7.78367		8.052341		8.392624	7.517141	8.076524		7.315217	6.707173		9,12-dioxo-dodecanoic acid_RT2	INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N	C 12H 20O 4	228.1	10.54	0.28
18-hydroxy-9S,10R-dihydroxy-stearic acid_RT1	6.950806	6.964356	8.797123	6.981666	7.738882	7.24876	6.077687	5.555812	7.019506	5.953702			7.201468	8.562302	7.221908	7.877035	7.548335	7.44972	6.139583	6.338441	8.897847	5.740386	5.749946	5.225998	18-hydroxy-9S,10R-dihydroxy-stearic acid_RT1	INCHIKEY:OISFHODBOQNZAG-SJORKVTESA-N	C 18H 36O 5	332.3	7.61	0.01
7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one_RT3		7.946176	8.367356				7.858653	8.258451	7.42365	8.394765	7.692631	7.952677	7.115564			8.038667	8.518015		8.490512	8.523773	8.465715	8.441364	8.051397	8.065988	7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one_RT3	HMDB:HMDB36681	C 12H 18O	178.1	9.63	0.01
11R-HpOME_RT12	7.708432	7.411298	7.681243		7.419336	7.611099			7.94197	8.367105		7.976582					8.086655	7.64051					8.015092	7.43445	11R-HpOME_RT12	INCHIKEY:WANQBDVIYMNZPQ-IFCKCIONSA-N	C 18H 34O 4	314.2	16.21	0.34
(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT4			7.198156					7.330903			6.699027	6.933969	7.149766			7.142493				7.076849					(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT4	INCHIKEY:OCHZTELGZBWSJD-XHSDSOJGSA-N	C 16H 35NO 3	289.3	11.36	0.92
ent-19-Trachylobanal_RT5							7.106883			7.644565	7.184574		5.065155	6.518004						8.284628		7.468793	7.309318		ent-19-Trachylobanal_RT5	HMDB:HMDB36841	C 20H 30O	286.2	16.82	0.38
12-Methyltridecanal_RT10							8.037197																		12-Methyltridecanal_RT10	HMDB:HMDB32432	C 14H 28O	212.2	24.56	0.47
4-Vinylphenol, glucuronide_RT4							7.132276	7.24996	6.871488	7.561828	7.274881	7.472543						4.993848	7.145102	7.285011	7.381986	7.446329	7.359479	7.292814	4-Vinylphenol, glucuronide_RT4	CASNO:478869-91-9	C 14H 16O 7	296.1	12.67	0
Epioritin-4beta-ol_RT8					7.163558										7.676403										Epioritin-4beta-ol_RT8	INCHIKEY:JSZRJOLRIBESNT-IACUBPJLSA-N	C 15H 14O 6	290.1	9.49	0.53
Egonol_RT4	6.5495	6.604274	6.997488	6.992888	6.724192	6.741349	7.258568	7.865764	7.425465	7.892491	7.651902	7.89376	5.930524	6.999508	6.870782		6.96881	6.951033	7.905262	7.687241	7.72317	7.720593	7.360268	7.408211	Egonol_RT4	HMDB:HMDB34279	C 19H 18O 5	326.1	10.9	0
3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan_RT1	7.146077	7.517922	7.495936		7.074314	7.328055	7.333468	6.840413						7.154058			7.494987	6.994467	7.269469	6.956452					3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan_RT1	HMDB:HMDB37662	C 30H 26O 11	562.1	8.13	0.1
2-HoTrE_RT1		8.535652	9.039541	7.873318		8.626247	8.707528		8.970303	7.781568	6.843057	8.857576	9.147864		9.120443		9.098121			8.757831	9.138346		8.681413		2-HoTrE_RT1	INCHIKEY:JQXGCBKGIBTCHY-PDBXOOCHSA-N	C 18H 30O 3	294.2	7.52	0.97
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one_RT3	6.763187		6.48584		7.375304	6.757539						7.442189		6.369544	6.884758	6.772006	6.306692	6.427877		6.908386	7.155987				(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one_RT3	HMDB:HMDB32656	C 13H 12O 3	216.1	10.83	0.52
PA(P-16:0/0:0)_RT2		7.466522	7.79235	7.262431	7.682504	7.496426	7.969062	7.588999	8.005851	8.078831		7.264999	7.904261	8.14226	8.023542	8.146477	7.549915	7.751058	7.446904		7.895597		7.915547	7.871484	PA(P-16:0/0:0)_RT2	INCHIKEY:LBGSRVIXIVDRQM-OAXWQBPPSA-N	C 19H 39O 6P	394.2	16.51	0.41
Guggulsterone_RT3		7.053318	6.975734	6.823838	7.034459	7.23626				5.631703	5.937041		7.095294	6.993294	7.40024	7.366986	6.901407	7.605732	5.309027						Guggulsterone_RT3	HMDB:HMDB02726	C 22H 30O 3	342.2	12.32	0
Diacetone-D-galacturonic acid_RT7	6.741004			6.584038	6.989469		6.812479		7.362956	7.308895			6.843594	7.037381	7.014544			7.201488	7.56215	7.537757	7.451406	7.479627	7.390814	7.434026	Diacetone-D-galacturonic acid_RT7	CASNO:25253-46-7	C 12H 18O 7	274.1	12.13	0.02
Sugeonyl acetate_RT3	7.581803	7.620739	7.598595	7.794919	7.687196	7.471131							7.555209	7.68109	7.74688	7.680132	7.605335	7.99629							Sugeonyl acetate_RT3	INCHIKEY:FHGRIGPOCXOGPU-BSMYWONQSA-N	C 17H 24O 3	276.2	8.95	0
Methyl 6,7-dimethoxycoumarin-4-acetate_RT2	6.710754	6.324909	7.093159	6.258176	6.361706	6.345745	6.534819	6.527651	6.333681	6.777064	6.777138	6.692044		5.706464		5.824846	6.212809	6.144102	6.497828	6.670269	7.27386	6.894804	6.840307	6.667293	Methyl 6,7-dimethoxycoumarin-4-acetate_RT2	CASNO:88404-16-4	C 14H 14O 6	278.1	12.62	0
(R)-Bitalin A_RT3				7.407678		7.676776	7.798757	7.848767	7.725262	7.967757	7.738238	7.811117			7.825689	7.472184	7.542611		7.213439	7.876914	7.317755	7.649666		6.599012	(R)-Bitalin A_RT3	HMDB:HMDB40358	C 13H 14O 3	218.1	8.7	0.05
9E-Tetradecen-1-ol_RT8		7.885435													7.965404				8.194358						9E-Tetradecen-1-ol_RT8	INCHIKEY:GSAAJQNJNPBBSX-AATRIKPKSA-N	C 14H 28O	212.2	22.82	0.63
Tetrahydropentoxyline_RT1			4.818759	5.776509	6.185679		5.905415	6.482549	6.207259	5.86151					6.140129	6.788951	6.698225	6.52781	7.282469	6.650786	6.480575	6.360322	6.209976	4.707229	Tetrahydropentoxyline_RT1	HMDB:HMDB29992	C 17H 22N 2O 7	366.1	6.42	0.01
9'-Carboxy-gamma-chromanol_RT7											8.683477												8.925394		9'-Carboxy-gamma-chromanol_RT7	HMDB:HMDB12868	C 23H 36O 4	376.3	26.04	0.54
Coprocholic acid								6.636237	6.071857			6.703749		4.245066	4.966946				6.696845	6.337592	6.644633	6.509545			Coprocholic acid	HMDB:HMDB00601	C 27H 46O 5	450.3	10.18	0.04
Cluster of Dinitramine_RT1	4.836122	5.501416	5.790229	5.426572	6.539985		8.069292	8.011652	7.661945	7.542443	5.966786	7.318557	7.603011	6.761792	6.670497	6.470915	5.997456	6.008171	7.501595	7.546888	6.047255	7.239603	6.479456	6.389356	Cluster of Dinitramine_RT1	CASNO:29091-05-2	C 11H 13F 3N 4O 4	322.1	1.27	0
Dinitramine_RT1		5.501416	5.741213		6.485573		8.069292	8.011652	7.661945	7.542155	5.966786	7.318557	7.600366	6.675734	6.43926	5.991013	5.372929	5.660396	7.495224	7.543006	5.529878	7.238483	6.479456	6.389356	Dinitramine_RT1	CASNO:29091-05-2	C 11H 13F 3N 4O 4	322.1	1.27	0
Flazine methyl ether_RT1	4.836122	5.501416	5.348278	5.426572	6.539985		7.790189	7.029155	7.46563	7.542443	5.896907	7.047814	6.102686	6.01648	6.305709	6.463846	5.879755	5.749339	7.047106	6.464916	6.047255	7.239603	6.479456	6.389356	Flazine methyl ether_RT1	HMDB:HMDB33457	C 18H 14N 2O 4	322.1	1.11	0
3-Methoxy-4,5-methylenedioxycinnamaldehyde_RT2		7.563687	7.424909	7.675453		7.289056	7.128488							7.269543	7.498486	7.234163									3-Methoxy-4,5-methylenedioxycinnamaldehyde_RT2	HMDB:HMDB35303	C 11H 10O 4	206.1	7.5	0.16
Starch acetate_RT4							7.019224	7.073872	6.209591	6.098463	6.011705	6.758144							6.924064	6.488685	6.896693	6.961444	7.27213	6.872283	Starch acetate_RT4	HMDB:HMDB29891	C 12H 18O 9	306.1	12.78	0
Cycloseychellene_RT12				8.045237															8.379234					8.116698	Cycloseychellene_RT12	HMDB:HMDB36799	C 15H 24	204.2	23.62	0.63
(23R)-1alpha,25-dihydroxy-22,23,23,24-tetradehydrovitamin D3 / (23R)-1alpha,25-dihydroxy-22,23,23,24-tetradehydrocholecalciferol_RT9														6.875879	6.887945				7.03835						(23R)-1alpha,25-dihydroxy-22,23,23,24-tetradehydrovitamin D3 / (23R)-1alpha,25-dihydroxy-22,23,23,24-tetradehydrocholecalciferol_RT9	INCHIKEY:KMEXQTNJLXZADX-FLPZOPJHSA-N	C 27H 40O 3	412.3	19.65	0.19
15beta-Hydroxydesogestrel_RT2	7.631932			7.477303	7.615537	7.654642	6.706789	7.018214	6.034284	6.475482		4.7314	7.625383	7.729624	7.567204	8.025898			6.860444	7.011144	6.978671	4.623732	6.505674	6.392867	15beta-Hydroxydesogestrel_RT2	HMDB:HMDB60707	C 22H 30O 2	326.2	15.76	0.1
Citbrasine_RT2		7.072361	7.090302	7.235497	7.246166				7.349514	7.25861		7.077495			7.136324					7.257119	6.927505				Citbrasine_RT2	HMDB:HMDB37797	C 17H 17NO 6	331.1	7.87	0.54
3-Copaene_RT13							8.214172													8.394946					3-Copaene_RT13	INCHIKEY:VLXDPFLIRFYIME-RIUMEUQESA-N	C 15H 24	204.2	24.57	0.55
lysoPE 18:2_RT2	7.554972	7.762341	7.706357	7.341755	7.694281	7.073992									8.184444	7.863466	7.878236	7.163944		8.796322	8.362002	7.959085			lysoPE 18:2_RT2	INCHIKEY:MNYWFMMJJOKRAV-UFPXDQDHNA-N	C 23H 44NO 7P	477.3	12.25	0.17
Isorhamnetin 3-(3'''-ferulylrobinobioside)_RT1	7.259098	7.393627	7.009613	7.09791	7.183413	7.314864							6.996778	7.024097	7.116501	7.343389	7.411866	6.953736							Isorhamnetin 3-(3'''-ferulylrobinobioside)_RT1	INCHIKEY:AFJSSOKKLPPJLD-JFJDFXGTSA-N	C 38H 40O 19	800.2	7.78	0
17a,21-Dihydroxypreg-nenolone_RT10	8.097237							7.43821			7.487229														17a,21-Dihydroxypreg-nenolone_RT10	HMDB:HMDB06762	C 21H 32O 4	348.2	18.88	0.59
Phenylalanine_RT4													9.076987												Phenylalanine_RT4	INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N	C 9H 11NO 2	165.1	6.76	0.47
Cluster of Cavipetin D_RT1	7.042519	7.194216	7.160903	7.059421	7.271826	7.056649			4.828517			6.142885	7.347537	6.733461			7.313618	7.619699	6.539533	6.004279	5.790899	6.950269	5.910459		Cluster of Cavipetin D_RT1	HMDB:HMDB30365	C 25H 38O 5	418.3	11.39	0.06
Cavipetin D_RT1	7.042519	7.194216	7.160903	7.059421	7.271826	7.056649			4.828517			6.102117	7.347537	6.733461			7.313618	7.619699	6.539533		5.221414	6.89332	4.928299		Cavipetin D_RT1	HMDB:HMDB30365	C 25H 38O 5	418.3	11.39	0.06
1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 / 1alpha,25-dihydroxy-3-deoxy-3-thiacholecalciferol_RT1									4.828517			5.095198		6.733461						6.004279	5.654535	6.03981	5.862673		1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 / 1alpha,25-dihydroxy-3-deoxy-3-thiacholecalciferol_RT1	INCHIKEY:PPIYXHMVYOAFHJ-MZTLAJJJSA-N	C 26H 42O 2S	418.3	10.7	0.28
8,8-Diethoxy-2,6-dimethyl-2-octanol	7.329234	7.434179	7.404858	7.205296	7.462752	7.573755	7.440536	7.835352	7.371067	7.878822	7.924277	7.782303	7.353447	7.655717	7.465285	7.485538	7.496703	7.610371	7.731964	7.692309	7.84776	7.946383	7.500385	7.75747	8,8-Diethoxy-2,6-dimethyl-2-octanol	HMDB:HMDB34557	C 14H 30O 3	246.2	13.94	0.01
Gamma-Linolenic acid_RT17		7.037466			7.16259	7.329183								7.512506	7.258807	7.584601									Gamma-Linolenic acid_RT17	HMDB:HMDB03073	C 18H 30O 2	278.2	16.96	0.24
3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT2	5.673178	5.798817	6.030141	6.002449	6.499129	5.986639	7.871313	8.017841	7.760249	7.815471	8.099549	7.942193	6.983173	6.456875	6.752754	6.507044	6.438987	6.743876	7.903202	7.902888	7.900654	7.670857	7.718814	7.652343	3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT2	HMDB:HMDB38964	C 13H 18O 7	286.1	7.11	0
Bryaflavan_RT1	6.333673	6.374911		6.159947	6.511962	6.632325	6.847276	6.865551		7.026412	6.66984		6.115045	7.775851	6.450725	6.485012	6.609543	6.36487	6.924943	6.778501	7.311875	6.596538	6.460673	6.359459	Bryaflavan_RT1	INCHIKEY:UGMLMXOTFZEATD-UHFFFAOYSA-N	C 17H 18O 6	318.1	7.78	0.58
Tetracosatetraenoyl carnitine_RT4		6.890249	7.647544	7.190589	7.122787		6.871858	7.511542					7.73898	7.682639	7.959275	8.496516	8.28674	8.487387		7.469644	7.734426				Tetracosatetraenoyl carnitine_RT4	HMDB:HMDB60158	C 31H 53NO 4	503.4	12.39	0
LysoPC(17:0)_RT2	8.379339	8.512654	8.752429	8.380629	8.697763	8.664294			7.888937	7.700152			8.312667	8.339548	8.26842	8.527792	8.325264	8.450638	7.863785	7.801118	8.080812			7.506478	LysoPC(17:0)_RT2	HMDB:HMDB12108	C 25H 52NO 7P	509.3	13.66	0
9'-Carboxy-gamma-chromanol_RT3			6.529849		6.924941	6.880668	5.565573	6.650202	5.804749	6.622343	7.015406		7.112021	7.222916		6.61778	6.557667	6.85268	6.703567	6.753211	6.609935	6.543231	6.751225	5.999959	9'-Carboxy-gamma-chromanol_RT3	HMDB:HMDB12868	C 23H 36O 4	376.3	19.35	0.67
(3'-sulfo)Galbeta-Cer(d18:1/16:0(2OH))	7.275388	7.502993	7.53061	7.38745	7.479112	7.544415	6.060743	6.150663					7.288792	7.533777	7.426336	7.269039	7.036689	7.383349	6.746403	6.383468	6.572847		6.030885	5.015365	(3'-sulfo)Galbeta-Cer(d18:1/16:0(2OH))	INCHIKEY:RJBWNINOBUDIFT-XTEWRJPMSA-N	C 40H 77NO 12S	795.5	13.79	0
5-(1-hydroxypropan-2-yl)isolongifol-4-ene_RT2	6.749496					7.772349			7.103175	7.761034		6.8752			6.811446	8.014196	7.196886	7.886378				6.78589	6.981029	7.001887	5-(1-hydroxypropan-2-yl)isolongifol-4-ene_RT2	INCHIKEY:LJYDKYKZGGROIV-BGSKQBQJSA-N	C 18H 30O	262.2	9.84	0.05
O-(13-carboxytridecanoyl)carnitine_RT5			7.164603				6.729109				6.968734	7.458096			7.161879	7.194396	7.121331		7.837374	7.398255		7.722597	7.535034	7.306133	O-(13-carboxytridecanoyl)carnitine_RT5	INCHIKEY:AHBCTRVDGQMKHC-UHFFFAOYSA-N	C 21H 39NO 6	401.3	13.04	0.08
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one_RT3				7.330994	7.725939	7.389647	7.142111	8.277486	7.7365	8.431721		7.924775		7.677872		7.391488			7.61806		7.681826	8.47844	7.565099	8.206714	3,11,12-Trihydroxy-1(10)-spirovetiven-2-one_RT3	HMDB:HMDB38154	C 15H 24O 4	268.2	10.67	0.08
8-epi-15-J2-IsoP_RT4		8.907921			7.486641	7.236936			8.942364		6.851923				8.982346		7.194756							7.19119	8-epi-15-J2-IsoP_RT4	INCHIKEY:UQOQENZZLBSFKO-FZTCNJBPSA-N	C 20H 30O 4	334.2	18.1	0.86
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside	6.494345	6.325371	6.504897	6.652652	6.46632	6.318314	8.069647	7.99322	7.887867	8.014383	8.273552	8.010234	6.593415	7.575294	8.057432	6.613791	6.783024	7.562497	8.021872	7.946428	8.090706	7.933362	7.929657	7.816728	(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside	HMDB:HMDB40601	C 15H 22O 9	346.1	7.32	0
3,4-Methylenepimelic acid_RT1		7.71173					7.986748	8.05797	8.641961		7.463754	7.634162	7.790189	8.5107				7.962179			7.991134		7.822212	7.645997	3,4-Methylenepimelic acid_RT1	HMDB:HMDB59730	C 9H 12O 4	184.1	5.87	0.11
L-palmitoylcarnitine_RT4		7.324091	7.577896			7.617781	7.725272	7.493678			7.77398	7.782752					7.784137	7.775985	7.87243						L-palmitoylcarnitine_RT4	INCHIKEY:XOMRRQXKHMYMOC-NRFANRHFSA-N	C 23H 45NO 4	399.3	15.7	0.47
9Z,12Z,15Z-Octadecatrienal_RT11	8.441643									8.877468			8.687301							8.88242					9Z,12Z,15Z-Octadecatrienal_RT11	INCHIKEY:TUCMDDWTBVMRTP-PDBXOOCHSA-N	C 18H 30O	262.2	15.61	0.73
(+)-24-Dammarene-3alpha,12beta,20S-triol_RT1			6.695845										6.819654		7.050705										(+)-24-Dammarene-3alpha,12beta,20S-triol_RT1	INCHIKEY:PYXFVCFISTUSOO-XPHLTCFUSA-N	C 30H 52O 3	460.4	11.97	0.04
9Z,11Z-Tetradecadien-1-ol_RT6				7.945311			8.019098													8.256485					9Z,11Z-Tetradecadien-1-ol_RT6	INCHIKEY:ZKCFLTTYWFSLDK-OUPQRBNQSA-N	C 14H 26O	210.2	23.82	0.63
lysoDGTS 20:4_RT3	5.01957	6.144859	6.728502		5.044856		6.242878	5.00026	6.583344	5.937623			5.880693	6.839842	6.777849	6.411807	6.159079	6.688515	5.847755	6.280973	6.636469	4.229185			lysoDGTS 20:4_RT3	INCHIKEY:QQHVTUWVHPYPSD-WFYBHXQRNA-N	C 30H 51NO 6	521.4	16.41	0
G1Cer 24:1	5.874231					5.078174			7.247368				5.827696				4.535637	4.932845	8.05041	6.902129	6.644375	6.18959			G1Cer 24:1	INCHIKEY:SEEGGEYJAAGTDU-ZROCWLGJNA-N	C 30H 57NO 8	559.4	11.28	0.03
trans-2-Tetradecenoylcarnitine_RT5	9.264462	9.344681	9.910324	9.127226		9.493774		9.414677			8.686627		9.140303	9.266743	9.602587	9.642029	9.11485	9.115175	9.320584	9.145881	9.314823	8.952414	8.759502		trans-2-Tetradecenoylcarnitine_RT5	HMDB:HMDB13329	C 21H 39NO 4	369.3	15.24	0.03
Tyr-Ile	6.662507	6.659235	6.645741	7.279954	6.814774	6.551077	6.586451	6.434423	6.506149	6.914063	6.544562	6.454554	5.887533	6.625921	6.76101	6.79498	6.973116	6.857471	6.823358	6.74327	6.746664	7.00087	6.789933	6.931099	Tyr-Ile	INCHIKEY:QJKMCQRFHJRIPU-UHFFFAOYSA-N	C 15H 22N 2O 4	294.2	5.98	0.16
N-Undecanoylglycine_RT2	8.143795			7.284451	8.103674		6.892467	6.618955	6.848131		6.735091	6.661626	7.147643	8.061456	8.129275	6.91281				8.329115			7.13643	6.689959	N-Undecanoylglycine_RT2	HMDB:HMDB13286	C 13H 25NO 3	243.2	9.66	0.44
Epicatechin_RT12										8.611837															Epicatechin_RT12	HMDB:HMDB01871	C 15H 14O 6	290.1	13.12	0.47
2S-amino-octadeca-4E,6E-diene-1,3R-diol_RT6						7.754375			7.900247				7.174277	7.531672	7.587564	8.319705	8.303649	8.401941		8.134056					2S-amino-octadeca-4E,6E-diene-1,3R-diol_RT6	INCHIKEY:BXFSVOSKIKQECX-WGLIYWIESA-N	C 18H 35NO 2	297.3	14.42	0
Austrobailignan 7_RT5	6.87879	7.059428	6.971648	6.979899	6.825973	6.771421	7.219692	7.501945	7.602741	7.346406	6.954959	7.266493	6.945188	7.187022	7.152964	7.064612	7.202885	7.064377	7.216888	7.515216	8.093829	7.10915	7.547165	8.022035	Austrobailignan 7_RT5	HMDB:HMDB30859	C 20H 22O 5	342.1	16.57	0.02
3-O-p-Coumaroylquinic acid_RT4		7.345923	7.26249						6.924003			7.02817		7.180444				7.564038	6.554629	6.822672	7.061271	6.783606			3-O-p-Coumaroylquinic acid_RT4	HMDB:HMDB29681	C 16H 18O 8	338.1	9.08	0.68
Silymonin				5.735132	5.760339		7.175785	7.500084	7.12781	7.917253	6.732661	7.570816	7.232931	7.419273	7.39206		7.683405	5.776337	8.102256	7.498093	7.751379	6.396858	7.062549	6.327014	Silymonin	HMDB:HMDB30585	C 25H 24O 9	468.1	10.62	0
5Z-octadecenoic acid_RT2	8.469518	8.267967	8.044134	7.982097	8.353678	8.263519	8.039865	8.21025	7.980365	8.471128	7.773529	7.910921	7.690405	8.229884	8.342272	8.045919		8.180526		8.490594	8.209373	8.222549	8.199866	7.978995	5Z-octadecenoic acid_RT2	INCHIKEY:AQWHMKSIVLSRNY-YPKPFQOOSA-N	C 18H 34O 2	282.3	9.91	0.9
10-nitro-9E-octadecenoic acid_RT3	8.528603	7.924916	8.715501	8.213657	8.730124										8.397561	8.148274	8.237484								10-nitro-9E-octadecenoic acid_RT3	INCHIKEY:WRADPCFZZWXOTI-BMRADRMJSA-N	C 18H 33NO 4	327.2	8.29	0.04
4-oxo-9Z,11Z,13E,15E-octadecatetraenoic acid_RT5	7.857207	7.739415	8.141829		7.88941	7.90795	7.46247		7.451376		7.366106		8.00788	8.032874	8.22723	8.129915	8.084146	8.116544	6.848559	7.183537	6.884001			7.483957	4-oxo-9Z,11Z,13E,15E-octadecatetraenoic acid_RT5	INCHIKEY:ZYOSGENSARGRME-BEGPLMEHSA-N	C 18H 26O 3	290.2	12.33	0
N-linolenoyl-glutamine_RT1	6.980145	6.440284	6.58033	6.371481	5.835922	6.03697	4.779573	4.862961	5.831517	5.740074		4.688766	6.730554	6.827976	6.683109	6.345272	6.413399	6.295812	5.391986	5.265378	4.994848	5.763517			N-linolenoyl-glutamine_RT1	INCHIKEY:FEFAAEYMDHYUFL-IWFQAGGASA-N	C 23H 38N 2O 4	406.3	10.19	0
Homodeoxycholic acid_RT1	7.403214	7.342835	7.592422	7.408295	7.292703	7.599406	7.578368				5.991744		7.395388	7.687864	7.509127	7.389308	7.494831	7.381563	6.533051	7.354442	7.337944	6.823453	7.07951	6.636828	Homodeoxycholic acid_RT1	INCHIKEY:NTGHGWPWDFOUIA-SVBWUSGOSA-N	C 25H 40O 5	420.3	14.06	0
4E,6E,11Z-Hexadecatrienal_RT3						8.431145	8.716896	8.772175	8.576902		8.450691	8.447002	7.750679	8.48926			8.130644	8.749294	8.902705	8.901808	8.911116	8.828311	8.766612	8.666921	4E,6E,11Z-Hexadecatrienal_RT3	INCHIKEY:FEMMLZBDOKRYQM-QABVOADDSA-N	C 16H 26O	234.2	11.26	0
3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al_RT4							7.689563		6.718118	6.569351					6.889019				7.280678	7.494558					3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al_RT4	INCHIKEY:GDUNLMLXJUYQIN-ZUMVMERMSA-N	C 27H 46O 4	434.3	11.98	0.12
7-Ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene_RT2					6.484591				6.770394	6.860361							7.144895	7.173963		6.605599	6.725264	7.047895			7-Ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene_RT2	INCHIKEY:LPHPRLLVGKQFEL-NWFDBUFXSA-N	C 16H 26	218.2	15.63	0.39
Citbrasine_RT1	7.741709	7.64801	7.751921	7.861425	7.646656	7.401775	7.505175	7.213972			6.885684		7.404092	7.361611	7.576785	7.427939	7.343124	7.192666	7.549736					5.088302	Citbrasine_RT1	HMDB:HMDB37797	C 17H 17NO 6	331.1	7.6	0.01
(6beta,24R)-6-Hydroxystigmast-4-en-3-one_RT3	8.454777	7.329134	7.437037	8.238155	8.20282					6.81499				8.012717	8.092752	7.61877				7.257065			7.155594		(6beta,24R)-6-Hydroxystigmast-4-en-3-one_RT3	HMDB:HMDB39498	C 29H 48O 2	428.4	19.25	0.11
Kaempferol 3-(6G-malonylneohesperidoside)_RT3		7.262503			7.297179												6.548461								Kaempferol 3-(6G-malonylneohesperidoside)_RT3	INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N	C 30H 32O 18	680.2	3.08	0.61
Pentylbenzene_RT4				8.417026									6.987393												Pentylbenzene_RT4	HMDB:HMDB59834	C 11H 16	148.1	10.55	0.5
Dioctyl phthalate_RT6	9.38849	9.507001		9.502709	9.570025	9.355284					9.390589	9.586321	9.483965	9.41842	9.490888		9.623219	9.576224	9.788645	9.829674	9.868624	9.777063		9.626274	Dioctyl phthalate_RT6	CASNO:117-84-0	C 24H 38O 4	390.3	23.41	0.04
Tridecanoylglycine_RT1	5.902587	4.747984	5.538057	5.344573	5.808845	5.570724		5.025648	5.778693	5.85672			6.043709	4.258127	6.054976	6.137519	6.50986		6.112988	5.386444	5.847368	5.125291			Tridecanoylglycine_RT1	HMDB:HMDB13317	C 15H 29NO 3	271.2	10.17	0.43
10,14-Dimethylpentadecyl isobutyrate_RT1	7.784549	7.938375	8.017367	8.096004		7.615996				8.050585		7.879459				8.057264	8.074207								10,14-Dimethylpentadecyl isobutyrate_RT1	INCHIKEY:WEUUVFYXSHQOIT-UHFFFAOYSA-N	C 21H 42O 2	326.3	12.33	0.02
N-Jasmonoylisoleucine_RT2	6.713579	7.345324	7.329955	6.949924	7.057063	6.463678	6.696397	6.99875	7.085036	6.98867	7.39814	7.677202	6.677454	6.659101	6.937027	6.838701	7.2717	7.026802	7.64852	7.536684	6.931951		6.700216	6.286619	N-Jasmonoylisoleucine_RT2	HMDB:HMDB29391	C 18H 29NO 4	323.2	15.9	0.01
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT6				6.980875					6.744106		8.010332	8.041983	6.715113											8.312056	3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT6	HMDB:HMDB33129	C 8H 8O 4	168	7.47	0.2
5,7,3'-Trihydroxyflavanone_RT5	7.238521		7.563977	7.316631			6.868705		6.642958	7.619283						7.121856			7.151189	7.004439					5,7,3'-Trihydroxyflavanone_RT5	INCHIKEY:NJWJQMLMBXIOJW-UHFFFAOYSA-N	C 15H 12O 5	272.1	7.64	0.6
Catechin-4-ol 3-O-beta-D-galactopyranoside	6.195993	5.97733	6.339231	6.67274	6.807148	6.310907	6.668879	6.714497	6.513857	5.798857	6.664123	5.843243	5.520764	5.939301	6.537659	6.089221	5.765805	4.977126	7.15723		6.791547			4.728163	Catechin-4-ol 3-O-beta-D-galactopyranoside	INCHIKEY:XVCDTACMJMYHGB-XMAWOQQISA-N	C 21H 24O 12	468.1	6.52	0.02
Bis-N-butyl phthalate_RT3							5.164531	7.273633	5.39828	5.906587		5.569675							6.552836	7.273535	6.654996				Bis-N-butyl phthalate_RT3	HMDB:HMDB31949	C 22H 29NO 10	467.2	9	0
Epimedoside C_RT2	7.519573	7.380927	7.174653	7.002928	7.555046	6.98554		6.625777		6.539265		5.581381	6.620576	6.953269	7.684367	7.256063	6.877692	7.059399	5.05449	6.613614	6.153313		5.427588		Epimedoside C_RT2	INCHIKEY:FJSOHLNMRNSYFR-WDILGKRFSA-N	C 26H 28O 11	516.2	9.11	0
Dioctyl hexanedioate_RT13				8.842342															9.067326						Dioctyl hexanedioate_RT13	HMDB:HMDB41619	C 22H 42O 4	370.3	23.9	0.55
PG(14:0/0:0)	7.592391	7.429122	7.760655	7.356989	7.84091	8.018718	7.381944	6.814116	7.291584	6.837078	4.821517		6.608568	7.633359	7.049057	7.815615	7.716852	7.802007	6.815882	7.305925	7.227749	7.03826	6.115389	5.235209	PG(14:0/0:0)	INCHIKEY:LUTDZDAPSDZVAL-RBUKOAKNSA-N	C 20H 41O 9P	456.2	14.13	0
Mayolene-19_RT2				7.36781						6.723499	5.464133	6.054823							7.613238	7.884998	8.203452	8.025723	7.800354	7.354907	Mayolene-19_RT2	INCHIKEY:ZBRFIBBSTKLUNQ-XGYXFQHVSA-N	C 37H 66O 4	574.5	14.2	0
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT3		7.200621																		6.866601					(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT3	HMDB:HMDB38736	C 13H 22O 4	242.2	10.89	0.54
Decarbamoylgonyautoxin III_RT2	5.723937	7.557899	7.512203	7.264241	6.379968	6.401567	8.064886	8.010902	7.73063	7.672944	8.138113	7.70157	6.54355	5.810695	6.031388	6.609336	6.644071	6.251209	7.685896	7.830613	7.531127	7.063155	7.299116	7.424751	Decarbamoylgonyautoxin III_RT2	HMDB:HMDB40137	C 9H 16N 6O 7S	352.1	2.75	0
7-Methyloctyl 9-methyldecanoate_RT4																				6.73337		6.561007		6.440352	7-Methyloctyl 9-methyldecanoate_RT4	INCHIKEY:HGOPJJYYEOFSBV-UHFFFAOYSA-N	C 20H 40O 2	312.3	19.16	0.23
Isovitexin 7-O-sulfate_RT9	8.066635	7.894276	8.09041	7.683331		7.465768	5.164649						7.269214	7.332565	7.720979		7.005528								Isovitexin 7-O-sulfate_RT9	INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N	C 21H 20O 13S	512.1	7.32	0
Cer 32:4_RT1		6.145815		6.219494	6.259661	6.225965	6.929449		5.395543	5.256718			6.989717	7.248873	6.950392	7.11166	6.912879	7.043044		6.848876	7.140454				Cer 32:4_RT1	INCHIKEY:GUALLSYTWNFLLB-IJVOJREHNA-N	C 32H 57NO 3	503.4	12.4	0
Licocoumarone_RT6				6.706		7.879073			7.702378	7.996717	8.131014	7.927104										8.61073		7.806194	Licocoumarone_RT6	HMDB:HMDB38755	C 20H 20O 5	340.1	11.32	0.01
Diisodecyl phthalate_RT8			8.352017		8.336883																				Diisodecyl phthalate_RT8	CASNO:26761-40-0	C 28H 46O 4	446.3	22.79	0.56
3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol_RT5								8.351442		8.516551	7.583149	7.764007	8.284825	8.376386											3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol_RT5	HMDB:HMDB40892	C 11H 12O 4	208.1	9.56	0.07
PS(15:0/13:0)_RT2										6.090831											5.053038	6.663318	5.432466	5.816441	PS(15:0/13:0)_RT2	INCHIKEY:LYPZYQRYDZXGGZ-JSOSNVBQSA-N	C 34H 66NO 10P	679.4	13.8	0.01
alpha-Phellandrene_RT8	8.70774			8.600911									8.406333						8.895198	8.898045				8.636271	alpha-Phellandrene_RT8	HMDB:HMDB35850	C 10H 16	136.1	23.81	0.28
MG(0:0/18:0/0:0)_RT6	7.470737	7.432717	7.347434	7.597642		7.236535	7.493022	7.066988	7.131778	6.816508	7.093464	7.069466		7.239775	7.161128	7.563981	7.453851	7.76947	7.335177	7.015442	7.394243	7.721673	6.975158	7.511969	MG(0:0/18:0/0:0)_RT6	HMDB:HMDB11535	C 21H 42O 4	358.3	20.87	0.24
Cluster of (R)-Byakangelicin 3'-glucoside		5.475968			6.388424		7.98764	7.926632	7.719383	8.066796	7.999626	7.904223	7.750577	7.460085	7.761859	7.156457	7.028368	6.875918	7.581897	7.930628	7.572104	8.132225	7.944831	7.800076	Cluster of (R)-Byakangelicin 3'-glucoside	HMDB:HMDB39069	C 23H 28O 12	496.2	1.29	0
(R)-Byakangelicin 3'-glucoside		5.475968			6.388424		7.98764	7.926632	7.719383	8.066796	7.999626	7.904223	7.750577	7.460085	7.761859	7.156457	7.028368	6.875918	7.581897	7.930628	7.572104	8.132225	7.944831	7.800076	(R)-Byakangelicin 3'-glucoside	HMDB:HMDB39069	C 23H 28O 12	496.2	1.29	0
MLS001141003-01!(2R)-3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid_RT1								7.397834		7.408222	7.753872	7.468166	7.615677	7.408946	7.604186		7.022563	6.870637		7.656809	7.136019	7.638645	7.587089	7.530833	MLS001141003-01!(2R)-3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid_RT1	INCHIKEY:BAUJIQPZQUOMNX-HHPDBAQJSA-N	C 29H 24N 2O 6	496.2	1.25	0
(+)-Gallocatechin_RT4									8.613068	8.605008	8.201549	8.369062	8.336985	8.414455		8.810826	8.4985	8.405405		7.885338	7.777143			7.096497	(+)-Gallocatechin_RT4	HMDB:HMDB38365	C 15H 14O 7	306.1	7.51	0
7,4'-Dihydroxy-3'-methoxy-8-methylflavan_RT1								6.504604					6.541523				6.738767			7.364992		6.477568	6.901839		7,4'-Dihydroxy-3'-methoxy-8-methylflavan_RT1	INCHIKEY:ATVCDSNHSGVQSG-HNNXBMFYSA-N	C 17H 18O 4	286.1	14.07	0.65
Xanthoxylol_RT7	7.117878					7.005539													7.125677				7.117171	6.944228	Xanthoxylol_RT7	HMDB:HMDB29459	C 20H 20O 6	356.1	12.18	0.49
Acetal R_RT1	8.74453	8.775888	8.867321	8.544597	8.766923	8.621528	8.604745	8.704021	8.543591	8.747871	8.454174		8.642998	8.586391	8.814945	8.659906	8.807814	8.795327		8.826716	8.804129			8.573987	Acetal R_RT1	HMDB:HMDB36824	C 13H 20O 2	208.1	7.42	0.14
p-tert-Octylphenol tridecaglycol ether_RT1	6.920739	7.268751	7.522258	7.564009	7.821206	7.371512	6.938258	7.307023					7.484737	7.683451	7.760335	7.157345	6.756029	7.207143	6.698394	6.21348			6.875745	5.654655	p-tert-Octylphenol tridecaglycol ether_RT1	CASNO:108437-63-4	C 40H 74O 14	778.5	13.88	0
N-Oleoyl-N-methyltaurine_RT1	5.827533	5.891782				5.979678			6.652615					6.491201	6.222432	6.31919	7.212468	7.038042	6.089629	5.880648	5.502547	6.191329	4.935631		N-Oleoyl-N-methyltaurine_RT1	CASNO:97-80-3	C 21H 41NO 4S	403.3	10.56	0.08
Cluster of Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT1			6.617798				8.147174	8.236416	7.088341	7.331306	7.016925	7.369537	5.548678				7.018155		8.519128	7.56176	7.622744	7.815375	8.268922	8.16212	Cluster of Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT1	INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N	C 24H 22O 11	486.1	6.39	0
Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT1							6.168278	5.828758	5.801175	7.331306	7.016925	7.369537	5.548678						6.439841	6.368731	5.880181	6.916605		6.48552	Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT1	INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N	C 24H 22O 11	486.1	6.39	0
3-Nitro-L-tyrosine, n-propyl ester-pentafluoropropionyl amide-trimethylsilyl ether_RT2			6.617798				7.095844	7.365571	7.065322								7.018155		7.780211	7.532982	7.614815	7.293994	6.941655	7.040612	3-Nitro-L-tyrosine, n-propyl ester-pentafluoropropionyl amide-trimethylsilyl ether_RT2	CASNO:959225-96-8	C 18H 23F 5N 2O 6Si	486.1	6.41	0
Sphingofungin E_RT1	7.482826	7.197627	7.533191	7.482049	7.725931	7.668612	6.297133	7.402513	7.702049	7.148194		6.466859	7.718102	7.243429	7.181563	7.789093	7.638232	6.549041	7.233629	7.347889	7.171073			5.267603	Sphingofungin E_RT1	INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N	C 21H 39NO 7	417.3	7.8	0
formyl 2E,4E,6Z-decatrienoate_RT4	8.71357	8.86874	9.009595	8.66892	8.735635	8.768217	8.44218						8.753268	8.837847	8.868682	8.835898	8.93558	8.836365	8.448009						formyl 2E,4E,6Z-decatrienoate_RT4	INCHIKEY:DLNQRJFVXCCDKL-WJTNUVGISA-N	C 11H 16O 2	180.1	13.75	0
6-[3]-ladderane-1-hexanol_RT12		8.735889	8.832284	8.293336	8.539313	8.781436			9.011236		8.555841	9.069696	8.636872	8.667957	8.968921	9.019922	8.637346	8.423203				8.671023	8.588173		6-[3]-ladderane-1-hexanol_RT12	INCHIKEY:OPEALXSBJSNYAZ-UHFFFAOYSA-N	C 18H 30O	262.2	15.65	0.38
Cryptomeridiol 11-rhamnoside_RT2					7.601195	7.099635			7.031791					7.377285	7.306475	7.857779	7.440503		7.036427	6.6483	7.79911	7.630098	7.412823		Cryptomeridiol 11-rhamnoside_RT2	HMDB:HMDB38018	C 21H 38O 6	386.3	9.76	0.27
1,4-Benzodioxin-2(3H)-one_RT3		6.892521			6.692041	6.926827			7.464666							6.999214	6.691437				7.246689	7.048218	7.015573		1,4-Benzodioxin-2(3H)-one_RT3	HMDB:HMDB40528	C 8H 6O 3	150	6.04	0.75
Mycolipanolic acid (C27)							5.208229	6.688391	5.164458	5.823049		4.874247							6.817782	6.392944	5.977956	6.02973	5.289014		Mycolipanolic acid (C27)	INCHIKEY:VTRDVUCVCDPGAI-CQJMVLFOSA-N	C 27H 54O 3	426.4	17.91	0
17a,21-Dihydroxypreg-nenolone_RT8								10.14144																	17a,21-Dihydroxypreg-nenolone_RT8	HMDB:HMDB06762	C 21H 32O 4	348.2	18.44	0.47
4,8 Dimethylnonanoyl carnitine_RT5	8.268949	8.548607		7.614851		8.715544			8.071709			9.498417	7.846303		7.863345		8.392715	8.764413	9.164385	8.757509		9.356934		9.104628	4,8 Dimethylnonanoyl carnitine_RT5	HMDB:HMDB06202	C 18H 35NO 4	329.3	9.15	0.81
Annoglabasin B_RT10									10.10233			10.19545					10.23387								Annoglabasin B_RT10	HMDB:HMDB33398	C 22H 34O 4	362.2	29.08	0.65
Linoleamide_RT3								4.489364						6.429666	6.94967										Linoleamide_RT3	INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N	C 18H 33NO	279.3	18.1	0.01
7,10-heptadecadiynoic acid_RT3	6.981439	6.527189	7.200712	6.778871						6.90912							7.698304						6.909953	6.382168	7,10-heptadecadiynoic acid_RT3	INCHIKEY:QOYXWEKJKKTXDY-UHFFFAOYSA-N	C 17H 26O 2	262.2	9.26	0.3
Monolinolenin (9c,12c,15c)_RT5		7.763777	8.013527		8.134526			7.581788						7.528814		7.983773	7.089002				7.124409	6.621			Monolinolenin (9c,12c,15c)_RT5	CASNO:18465-99-1	C 21H 36O 4	352.3	11.79	0.62
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione_RT4		7.832981	7.8243	7.879493	7.666915		7.600585	7.553791	7.568112	7.383419	7.502205	7.571933		7.832551		7.760874	7.695305	7.7417	7.720197	7.768421	7.5884	7.741332	7.603202	7.549783	1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione_RT4	HMDB:HMDB31771	C 12H 14O 5	238.1	9.97	0.71
Sterculic acid_RT3	5.174029	6.44561	6.39301	6.951199	7.226956	6.952131			6.155604				6.52991	7.515817	6.689092	7.277184	6.357082	6.408396	4.206985	6.342974	6.081816	4.797089			Sterculic acid_RT3	INCHIKEY:PQRKPYLNZGDCFH-UHFFFAOYSA-N	C 19H 34O 2	294.3	13.94	0
Traumatin_RT5							7.385292	6.416474				6.473322												7.074194	Traumatin_RT5	HMDB:HMDB37326	C 12H 20O 3	212.1	8.19	0.36
Norrubrofusarin 6-beta-gentiobioside_RT3	7.643888	7.600386	7.598937	7.581267	7.84466	7.556857							7.578996	7.976912	7.713314	7.098808		7.252204							Norrubrofusarin 6-beta-gentiobioside_RT3	HMDB:HMDB34570	C 26H 30O 15	582.2	5.42	0
Trillin_RT1	8.033027			8.004725		8.032282	8.051513			8.329198		8.988635	8.01969	8.270103			8.184196					7.978745			Trillin_RT1	INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N	C 33H 52O 8	576.4	9.3	0.33
naringenin-7-O-glucuronide_RT6	6.598294	6.489023	7.073524	6.718088	6.769776	6.741587							6.568592	6.56742	6.930827	6.266897	6.217387	6.377401							naringenin-7-O-glucuronide_RT6	HMDB:HMDB29209	C 21H 20O 11	448.1	20.79	0
N-Cyclohexanecarbonylpentadecylamine_RT2						7.585806			7.323726						7.047826						7.102961				N-Cyclohexanecarbonylpentadecylamine_RT2	CASNO:702638-84-4	C 22H 43NO	337.3	13.73	0.71
9,10,13-Trihydroxystearic acid_RT3		8.0339			8.672154											7.336347		7.241342		8.718096		8.672734	7.787724		9,10,13-Trihydroxystearic acid_RT3	HMDB:HMDB30935	C 18H 36O 5	332.3	11.94	0.61
Avocadene 4-acetate_RT10	7.686616	7.672461	7.857734	7.710896	7.605262	7.673819	7.04064	7.442101	7.358595	6.861931	5.326623	6.830291	7.185832	7.69962	6.980482	7.799721	7.567451	7.759499	7.001579	7.036364	7.168683	7.234131	6.886749	6.836261	Avocadene 4-acetate_RT10	HMDB:HMDB31045	C 19H 36O 4	328.3	15.92	0
Sphenostylin C_RT2			7.581089	7.994612	7.247648					8.265247				7.91563	7.639481		7.265642	7.200673					7.383486		Sphenostylin C_RT2	INCHIKEY:GOAAFLGCSWDGQK-UHFFFAOYSA-N	C 21H 24O 7	388.2	9.81	0.61
Isoneorautenol_RT1							6.597674	6.309362		7.238424		6.937504							6.422369		6.778839	6.82418	5.87531	6.191014	Isoneorautenol_RT1	INCHIKEY:WTKJOOHYNMPGLE-UHFFFAOYSA-N	C 20H 18O 4	322.1	10.1	0.06
19-oxo-22Z-octacosenoic acid_RT2							5.07471	7.375204	5.379992	5.655128									7.199967	6.861984	7.017581	6.455596	5.907228	5.016204	19-oxo-22Z-octacosenoic acid_RT2	INCHIKEY:GOCLYOCYRBWKOT-SDXDJHTJSA-N	C 28H 52O 3	436.4	18.14	0
Trans-2, 3, 4-Trimethoxycinnamate_RT3	7.920543			7.304854	7.321747	7.932103					7.354443		8.024212	7.673409											Trans-2, 3, 4-Trimethoxycinnamate_RT3	HMDB:HMDB11721	C 12H 14O 5	238.1	9.49	0.13
12,13S-EpODE_RT2				7.633559	8.560054					8.507267	8.576247	8.861988				9.15234		8.450409	8.972681	8.847322	8.967046	9.15774		8.712465	12,13S-EpODE_RT2	INCHIKEY:ZFVKKBAQVWQQHP-ALADIWIOSA-N	C 18H 30O 3	294.2	8.75	0.01
Aquifoliunine EIII_RT2								6.673944		6.677676										6.428373					Aquifoliunine EIII_RT2	HMDB:HMDB33578	C 36H 45NO 17	763.3	9.78	0.64
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT6													6.75651					4.477701		5.562521					26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol_RT6	INCHIKEY:ZUWRWBTZIVBXBO-PYRFWCTISA-N	C 31H 50O 4	486.4	17.86	0.57
Prosopinine_RT4		7.777466	7.653418	7.710983			7.057305		7.134864	7.161184		7.372199	7.078753	7.806443		7.9136		7.695542	8.030382	7.654011	7.911831	7.368719	7.778038	7.726611	Prosopinine_RT4	INCHIKEY:SEUBYHFHBZVRCC-QGAIPKOMSA-N	C 16H 33NO 3	287.2	10.83	0.25
Carboxy-ibuprofen_RT1			5.823019		5.269084		5.389019			6.565025				6.341691	6.505239				6.615434	6.339503	6.104137				Carboxy-ibuprofen_RT1	HMDB:HMDB60564	C 13H 16O 4	236.1	7.83	0.03
5-(1-hydroxypropan-2-yl)isolongifol-5-ene_RT5	7.283905								8.095156	7.132815							7.426517								5-(1-hydroxypropan-2-yl)isolongifol-5-ene_RT5	INCHIKEY:MNHPIPXJWPEIDB-UAGUUWOPSA-N	C 18H 30O	262.2	10.99	0.67
9,10,18-TriHOME(12Z)_RT2				6.917474									7.208276						5.991373						9,10,18-TriHOME(12Z)_RT2	INCHIKEY:NFBTXRAFZLIQAU-IYZIGIFBSA-N	C 18H 34O 5	330.2	8.51	0.6
dodecanamide_RT2	7.538116	6.707754	6.429339	7.521868	6.664434	6.371364	7.58832	7.500111	7.852936	7.554813		4.944579	5.809272		7.572533	7.42291	7.757357	7.721939	7.648738		7.601425	7.626449	7.535685	7.701383	dodecanamide_RT2	INCHIKEY:ILRSCQWREDREME-UHFFFAOYSA-N	C 12H 25NO	199.2	20.74	0.21
3-Methylbutyl 3-oxobutanoate_RT7									7.927596							7.852812									3-Methylbutyl 3-oxobutanoate_RT7	HMDB:HMDB36396	C 9H 16O 3	172.1	15.57	0.56
Japonicumins A_RT7	7.089202	7.157968					7.311497		7.439549						6.845829		6.632917			7.12676					Japonicumins A_RT7	INCHIKEY:IBNJDPMGYWBTDV-IOSCOXFYSA-N	C 31H 50O 3	470.4	15.9	0.15
Phylloquinone_RT1		6.13211	6.637383	6.907245		6.664093	6.695488		6.738153				6.880187	7.003776	7.25226	7.427718	7.298643		6.757493	6.626707	7.096155	6.802949	6.641911		Phylloquinone_RT1	INCHIKEY:MBWXNTAXLNYFJB-UHFFFAOYSA-N	C 31H 46O 2	450.3	10.81	0.13
Cucurbic acid_RT10	8.924506	9.138487	9.299294	8.914131	9.182354	9.02954	8.650613	8.076432	8.050687	8.660187	8.311379	7.984803	9.124074	9.138299	9.167674	9.041012	9.284103	9.042762	8.6577	7.938705	7.937192	7.575836	7.574875	8.47783	Cucurbic acid_RT10	HMDB:HMDB29388	C 12H 20O 3	212.1	13.75	0
Asterogenol_RT4						7.501782	6.809995						7.428073	7.21235	7.304564							6.895397			Asterogenol_RT4	INCHIKEY:XCGDFVUIBHDDNK-JMGMBTOPSA-N	C 21H 34O 3	334.3	12.83	0.01
C17_Sphingosine_RT4	7.29383							7.431614		7.535334			7.165681			7.410657	7.452907			7.729905		7.521739	6.925443	7.419364	C17_Sphingosine_RT4	INCHIKEY:RBEJCQPPFCKTRZ-UHFFFAOYSA-N	C 17H 35NO 2	285.3	14.94	0.67
1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2	7.764147			7.609811		7.748398	7.600891			8.17135		8.257329	7.6524	7.825066		7.670601			7.55006				7.831151		1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2	INCHIKEY:SQRUWMQAWMLKPR-RUHQBUNJSA-N	C 11H 18O 8	278.1	9.76	0.49
beta1-Tomatidine_RT2	7.216346	7.208626		7.116677	7.114734	7.297845	7.728685	7.858583	7.668864	7.374104	7.802588	7.625927	7.02006			7.488313	7.158396	7.341888		7.604213	7.635057		7.620839		beta1-Tomatidine_RT2	HMDB:HMDB29343	C 45H 75NO 17	901.5	10.48	0.03
Myricetin 3-(3'',4''-diacetylrhamnoside)_RT2	7.070659	7.379082	7.571467	8.001447	8.254619	8.038978	6.666213	6.457743	6.391479	5.357927	5.459157	6.584087	7.437633	7.288001	7.375894	7.469444	7.729404	7.599978	5.337778	6.276238	5.68855	5.674814	6.491872		Myricetin 3-(3'',4''-diacetylrhamnoside)_RT2	INCHIKEY:HIVURPVQOPPNFN-VEWAEZPKSA-N	C 25H 24O 14	548.1	7.46	0
Bioallethrin_RT1								7.46329							7.526285				7.017954						Bioallethrin_RT1	CASNO:584-79-2	C 19H 26O 3	302.2	11	0.62
Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate_RT3	7.996183	7.631566	7.179437	7.641457	6.963361	7.563044		6.806355	8.205686		6.8454	6.909986	7.634392		6.906178	6.855921	6.748191	6.909279		6.566319	6.736892	6.500861	7.326499	7.261285	Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate_RT3	HMDB:HMDB41756	C 12H 16O 5	240.1	9.53	0.29
Eugenitol_RT3					8.145274					7.13821				8.013054		7.927665	8.151864	8.164365	6.980881	7.182827					Eugenitol_RT3	HMDB:HMDB29466	C 11H 10O 4	206.1	7.64	0.02
3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl_RT1			7.129289	6.537108	7.110527	6.920455	6.923873	7.924957	7.064591	6.926228	7.569005		7.668526	8.9269	9.087027	7.021855	7.381502	7.400231	8.411052		7.141631		7.139147	7.946659	3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl_RT1	HMDB:HMDB39613	C 20H 26O 4	330.2	13.76	0.07
2-amino-hexadecanoic acid_RT2	8.070371	7.969174	8.038847			8.138843	7.88942	8.074162	8.155506	8.309979	7.36068	7.836661	8.313935	8.303957				8.139931	8.465461	8.14905	8.315723	8.190374	7.903242	7.756687	2-amino-hexadecanoic acid_RT2	INCHIKEY:XELWBYCKQCNAGY-UHFFFAOYSA-N	C 16H 33NO 2	271.3	11	0.27
2'',6''-Di-O-acetylononin_RT8		8.057223		7.949563	8.153395	7.692155	8.050501	8.745175		8.203882				7.822539	8.408794				7.440244				8.033148		2'',6''-Di-O-acetylononin_RT8	HMDB:HMDB39925	C 26H 26O 11	514.1	11.03	0.39
Histidinal_RT6					8.223428		7.629507	7.444189										7.272302	7.547923	7.875692		7.573414		7.411201	Histidinal_RT6	HMDB:HMDB12234	C 6H 9N 3O	139.1	12.35	0.41
2-methyl-hexadecanoic acid_RT7	8.910471	8.989594	9.057203	8.785657	8.849067	8.918258	8.934168	9.046827	8.92959	8.898405	8.297419	8.930243	8.627301	8.870553	8.864837	9.047958	9.086861	9.082186	9.153124	9.177596	9.162608	9.00325	9.062559	9.03908	2-methyl-hexadecanoic acid_RT7	INCHIKEY:AXPAUZGVNGEWJD-UHFFFAOYSA-N	C 17H 34O 2	270.3	11.48	0.02
Arbutin_RT1			6.743846					6.752111			6.790204			7.348016			6.853783	6.778285		6.935923	6.78685		7.321568		Arbutin_RT1	INCHIKEY:BJRNKVDFDLYUGJ-RMPHRYRLSA-N	C 12H 16O 7	272.1	9.25	0.88
Schleicherastatin 5_RT1	7.652821	7.632599		7.537511	7.350397	7.628331	7.641961	7.483127	7.248668	7.280643	6.861715	6.97475		7.56597	7.360938	7.65909	7.749208	7.781219	7.682029	7.5282	7.342066	7.624488	7.510436	7.594336	Schleicherastatin 5_RT1	HMDB:HMDB35804	C 29H 48O 3	444.4	16.03	0.22
Propylene glycol alginate_RT1				7.343571		7.603355		7.647585		7.995252	7.882779	8.146343		7.908844	7.326805		7.665143	7.466949		6.928693	7.729225		7.688855		Propylene glycol alginate_RT1	HMDB:HMDB39860	C 17H 28O 13	440.2	9.24	0.15
2,6-Di-tert-butyl-4-ethylphenol_RT10						8.385129					8.315719	8.419718			8.450584							8.690002			2,6-Di-tert-butyl-4-ethylphenol_RT10	HMDB:HMDB40179	C 16H 26O	234.2	26.95	0.56
7,10,13-Eicosatriynoic acid_RT6	7.5919	7.699153	7.949683	7.352141	7.497412	7.699682					7.844156		7.605245	7.935085	7.804407	7.822915	8.109372	7.970274		8.739676			8.383195	8.369112	7,10,13-Eicosatriynoic acid_RT6	INCHIKEY:ZYRLCLLIRDCCSE-UHFFFAOYSA-N	C 20H 28O 2	300.2	14.35	0.32
6S,7R-Epoxy-3Z,9Z-octadecadiene_RT6	7.517577					7.534397	6.853962		7.141707			7.774899						7.88009		8.036153					6S,7R-Epoxy-3Z,9Z-octadecadiene_RT6	INCHIKEY:RSWYJAMVUDLFEQ-GLPOBPIQSA-N	C 18H 32O	264.2	16.18	0.93
MGDG 36:7	4.292466		6.274764										6.884562	6.583923	6.980866										MGDG 36:7	INCHIKEY:LZFLJEULTRPJGF-RCXGZCQPSA-N	C 45H 72O 10	772.5	17.11	0
Lepadin D_RT10	6.889198	6.825909	6.66733	6.709828	6.718921	6.681129	6.740024	6.458567	6.651478	6.637289	6.18851	6.160509		4.561696	6.260992	6.64827	6.676223	7.006892	7.126705	7.157128	7.187703	7.050011	6.850972	6.721046	Lepadin D_RT10	INCHIKEY:LNSIIDDYOVTXHK-YQZYXFPUSA-N	C 18H 35NO 2	297.3	20.75	0
Sulprophos sulfoxide	5.461573	6.104239	6.370664	5.646377	6.560412	5.867944	6.783387	5.930386	5.735381	6.558414	5.80292	6.193627				5.983573	6.90888	6.735796	5.667373	6.327398	5.360941	6.736755	6.346818	6.045193	Sulprophos sulfoxide	CASNO:34643-47-5	C 12H 19O 3PS 3	338	1.12	0.02
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid_RT4			8.451377	8.230736	8.34657		7.917389	8.13983		7.979593				7.901842		8.410342	8.058945		8.192216		7.971714		7.991704	7.979225	5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid_RT4	HMDB:HMDB30989	C 10H 16O 4	200.1	10.75	0.86
Linalool 3,7-oxide beta-primeveroside_RT2			6.908819				7.147444	7.434046	6.780348				6.472205		6.699711					7.482009	7.872238	7.289706	7.126956	6.551704	Linalool 3,7-oxide beta-primeveroside_RT2	HMDB:HMDB36571	C 21H 36O 11	464.2	7.78	0.02
Psychosine_RT3	8.48826	8.556269	8.541315	8.378364	8.794536	8.878813	7.50493	7.201523	8.65934	7.290966		7.104323	7.823281		8.252201	9.043088	8.752815		7.806021				7.531116	7.481362	Psychosine_RT3	INCHIKEY:HHJTWTPUPVQKNA-FTGCVQCNSA-N	C 24H 47NO 7	461.3	14.77	0.04
Cer 30:3_RT2															6.392971					7.104183				6.526965	Cer 30:3_RT2	INCHIKEY:VXBPYIAGMBEYFW-ZGHHNQFVNA-N	C 30H 55NO 3	477.4	15	0.59
Cluster of 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone_RT1	8.234734	7.895733	7.518793	8.213252	8.12037	7.748478	8.712324	8.764211	7.1911	7.38782	8.633521	8.183878	7.155938	7.15566	7.37602	8.217454	8.5102	7.407549	8.555304	8.28805		5.615917	6.707219	7.56094	Cluster of 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone_RT1	INCHIKEY:OKLFAIHKOAWGQC-UHFFFAOYSA-N	C 16H 14O 7	318.1	2.89	0.34
5,7,2',5'-Tetrahydroxy-6-methoxyflavanone_RT1	8.201211	7.819993	6.763538	7.412046	7.385828	7.160576	8.712136	8.764163	7.1911	7.387107	8.633281	8.183627	6.713976	6.328484	6.854808	8.210659	8.501846	7.246209	8.555304	8.284132		5.583894	6.707219	7.560462	5,7,2',5'-Tetrahydroxy-6-methoxyflavanone_RT1	INCHIKEY:OKLFAIHKOAWGQC-UHFFFAOYSA-N	C 16H 14O 7	318.1	2.89	0.27
Musanolone F	7.105629	7.099955	7.434884	8.138538	8.031916	7.618715	5.348326	4.812775		4.602933		4.946765	6.961138	7.085652	7.220402	6.408437	6.790126	6.899333		6.241405				4.602272	Musanolone F	HMDB:HMDB41451	C 20H 14O 4	318.1	2.76	0
4,8 Dimethylnonanoyl carnitine_RT1	6.975596		6.703883	6.654167	6.761788				7.179626			6.587418						7.364257	6.691767						4,8 Dimethylnonanoyl carnitine_RT1	HMDB:HMDB06202	C 18H 35NO 4	329.3	7.51	0.74
lysoDGTS 25:6_RT2												5.935542										4.931542	6.543681	4.987485	lysoDGTS 25:6_RT2	INCHIKEY:IFBHJTLPKFMILJ-RGHYWGQLNA-N	C 35H 57NO 6	587.4	12.45	0.17
alpha-Micropteroxanthin B_RT8			6.589712										7.551567	7.544823	7.846256					8.433222					alpha-Micropteroxanthin B_RT8	HMDB:HMDB38504	C 27H 40O 2	396.3	14.03	0.01
4,5-(methanoxyethano)isolongifol-4-ene_RT8			7.109999	6.752021											7.205159										4,5-(methanoxyethano)isolongifol-4-ene_RT8	INCHIKEY:OPHJYEFTOHTQHT-LWSHRDBSSA-N	C 18H 28O	260.2	11.92	0.63
5-(2-hydroxyethyl)isolongifol-4-ene_RT3	7.107733	6.956618	7.229349	6.938606	7.348557		7.406635		7.343357		7.335756			7.778585	7.469321	7.611172	7.669822	7.554927			7.565579	7.744348			5-(2-hydroxyethyl)isolongifol-4-ene_RT3	INCHIKEY:FGNGZCVKAOROFW-PYCCJBKGSA-N	C 17H 28O	248.2	9.88	0.54
(5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol_RT6				7.356008	7.550657		8.350859	6.962357	7.289031	6.925922							7.383002	7.89681	7.375625				7.332124		(5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol_RT6	INCHIKEY:AVESXZIXJGDLRC-MSWRIHAVSA-N	C 31H 50O 3	470.4	14.95	0.17
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid_RT10			7.584416		7.735393		7.375282	7.752479	7.746453	7.685321						7.508524	7.3049						7.182721		5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid_RT10	HMDB:HMDB30989	C 10H 16O 4	200.1	15.57	0.17
Phosphatidylserine 18:0-18:1_RT3							7.937722	7.726778	7.263233	7.816909		7.529769							7.289559	8.214816	7.739732	8.184474	7.709691	7.667463	Phosphatidylserine 18:0-18:1_RT3	INCHIKEY:GPSKZJNTROFFOC-HYOGKJQXSA-N	C 42H 80NO 10P	789.6	16.16	0
(10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid_RT1	7.891938	7.698822	8.312114	7.864583	8.114965				7.686195			7.196361		8.194246	8.28365	8.076518	8.232184	8.392122			7.088012	6.961898	8.229863		(10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid_RT1	HMDB:HMDB35963	C 18H 26O 2	274.2	7.24	0.07
Monolinolenin (9c,12c,15c)_RT13		8.839183	9.358051		9.265153		8.815959				8.452151		9.184726		9.042319						8.836325		8.434087		Monolinolenin (9c,12c,15c)_RT13	CASNO:18465-99-1	C 21H 36O 4	352.3	15.12	0.49
Tri(2-chloroethyl) phosphate_RT3	7.574659	7.412583	7.401164	7.457287	7.140289		7.325239	6.799902	7.25472	8.10093		7.21313		7.222782	7.333872	7.015052		7.556034	7.099437	7.217941	6.81439	7.525567	7.312208		Tri(2-chloroethyl) phosphate_RT3	CASNO:115-96-8	C 6H 12Cl 3O 4P	284	11.36	0.93
3-Nonanon-1-yl acetate_RT9		7.420396	7.639891			7.489871	8.206216	8.105384	7.695489	8.063049	7.436086	7.618912					7.789063	7.476547	8.406438						3-Nonanon-1-yl acetate_RT9	HMDB:HMDB37179	C 11H 20O 3	200.1	15.68	0.08
CPA(18:2(9Z,12Z)/0:0)_RT1	6.597549	6.570599	7.011857	6.752238	7.073175	6.925539	7.196104	7.300731	7.355135	7.089489	6.680963	7.155853	6.81883	6.883555	7.064098	7.72576	6.880874	6.899408	7.30281	7.295732	7.446492	7.447296	7.495175	7.045573	CPA(18:2(9Z,12Z)/0:0)_RT1	HMDB:HMDB07007	C 21H 37O 6P	416.2	10.13	0.05
Neolinustatin	8.437553	8.430779	9.157996	8.486656	8.563947	8.391906	7.828887	7.733094		7.970053	7.98134	8.099827	8.083255	9.022457	8.362226	8.356532	7.860066	7.873504	8.091401	7.669571	7.609982	7.760171	7.836336	7.862598	Neolinustatin	HMDB:HMDB38482	C 17H 29NO 11	423.2	5.82	0
lysoDGTS 14:3_RT1		5.232626		4.888189			5.128937			5.001105		6.574853		5.599893	4.8105		6.292185	5.410316	6.239036	5.635852	5.087363	6.453216	6.696626	6.37526	lysoDGTS 14:3_RT1	INCHIKEY:PVPGTRWJAVZVRD-YHTMAJSVNA-N	C 24H 41NO 6	439.3	9.2	0.03
Hydroxyhomodestruxin B_RT1							6.295781	5.449711		7.073817		5.638625			5.659623			5.014867	6.835512	6.90615	6.938111	7.691157	6.505867	6.82727	Hydroxyhomodestruxin B_RT1	HMDB:HMDB39897	C 31H 53N 5O 8	623.4	10.93	0
Gambiriin A1_RT3	8.541323		8.545908	8.803964	8.603676		7.729251		7.673881		6.829724				8.476813	8.392308		7.810694	7.905833						Gambiriin A1_RT3	HMDB:HMDB38357	C 30H 28O 12	580.2	7.68	0.41
17:1(12)(7Me)_RT4	7.911972		8.200718	7.989435	8.169035	7.729893	8.255587	8.414617	7.831777					7.758089			8.531881	8.468102	8.58025	8.246799	8.398005	8.578974	8.488431		17:1(12)(7Me)_RT4	INCHIKEY:QSJQSHPYAWGMIN-SREVYHEPSA-N	C 18H 34O 2	282.3	11.94	0.07
2'',6''-Di-O-acetylononin_RT4			6.827598					7.761285		7.422927	6.997754	7.628378						7.017646	7.558788	7.364967	7.920094		7.470538	6.962297	2'',6''-Di-O-acetylononin_RT4	HMDB:HMDB39925	C 26H 26O 11	514.1	9.54	0.01
NCGC00380308-01!methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate_RT1	7.083105	7.393172	7.193018	6.126458	6.193484	5.810113	7.523597	7.627619	7.068347	7.278684	6.770775	7.107622		4.590772	6.786023	6.945693	7.107421	6.906434	7.550721	7.801489	7.689953	7.826685	7.110732	7.214242	NCGC00380308-01!methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate_RT1	INCHIKEY:VOYCJQSSBDMXNQ-YZGKFDMESA-N	C 14H 22O 6	286.1	16.06	0
Docosanamide_RT2	7.18431	7.349916	7.484692	5.091006	6.964791	7.097849	7.37793	7.355278	7.360399	7.440967	7.031271	7.056603		6.954466	6.729457	7.427174	7.591483	7.433894	7.419844		6.798967	7.188276		7.274582	Docosanamide_RT2	HMDB:HMDB00583	C 22H 45NO	339.4	15.1	0.4
all-trans-5,6-Epoxyretinoic acid_RT4																							6.652835	6.677208	all-trans-5,6-Epoxyretinoic acid_RT4	HMDB:HMDB12451	C 20H 28O 3	316.2	13.62	0.01
PI(20:3(8Z,11Z,14Z)/0:0)_RT1	6.71876	7.310076	7.028737			6.816991	6.708153	6.833415	6.558877	7.236033	6.678054	6.887527		6.602214	6.889484	7.185713	6.886575		6.341186	6.685331	7.38509	7.004747	7.070807	6.73649	PI(20:3(8Z,11Z,14Z)/0:0)_RT1	INCHIKEY:LBUGPTQSMSJVAG-HHLOBWNLSA-N	C 29H 51O 12P	622.3	9.33	0.39
10Z-Hexadecenyl acetate_RT9	8.993032		8.857502		8.800003										8.96129	9.188484	8.80519	8.81228	9.077259		9.017081	9.366398		8.522741	10Z-Hexadecenyl acetate_RT9	INCHIKEY:KZWLDMWCESDWKV-FPLPWBNLSA-N	C 18H 34O 2	282.3	16.4	0.23
3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT1	5.550411	5.126554	5.638695	5.539645	5.732828	5.978974							6.193139	7.185824	6.230047	5.720282	6.489941	6.968251							3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT1	INCHIKEY:LCKJKDMAMQKASH-GHXRWXCRSA-N	C 36H 64O 10	656.4	7.23	0
calicoferol B_RT10									5.558204											6.696968					calicoferol B_RT10	INCHIKEY:USFQLAVWHQCNDG-AYEIPMSGSA-N	C 27H 42O 3	414.3	19.96	0.5
Umbelliferone_RT2	8.153728	7.578237	7.603693	8.332328	8.150889	7.374052	8.679864	8.735908	8.407938	8.621645	8.550703	8.119526		7.778218	8.174281	8.07447	8.461961	7.935126	8.298333	8.102695	7.976809	8.030443	8.098075	7.585423	Umbelliferone_RT2	HMDB:HMDB29865	C 9H 6O 3	162	2.76	0.06
lysoPE 15:0_RT3					6.579622			7.480344			7.609516									8.10861					lysoPE 15:0_RT3	INCHIKEY:FGHPDPYCRTXYNZ-TWYLJJHKNA-N	C 20H 42NO 7P	439.3	12.07	0.69
MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0)_RT5						8.654126	8.892251		8.787001			8.80655	8.740209					8.898267	9.043968	9.077928		9.040829		8.858376	MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0)_RT5	HMDB:HMDB11580	C 23H 36O 4	376.3	24.26	0.46
3-hydroxytetradecanoylcarnitine_RT5	7.17706	7.157073	7.719016	7.001845	7.774718	7.37836	7.43393	7.614501	7.787148	7.622983	7.311959	7.811252	7.62631	7.877022	7.784045	7.887932	7.382494	7.224682	8.06468	7.863033	8.092662	7.727517	7.534843	7.269564	3-hydroxytetradecanoylcarnitine_RT5	INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N	C 21H 41NO 5	387.3	14.08	0.12
15-oxo-octadecanoic acid_RT7				7.514531		7.738919		7.808417	7.988723		7.353156			7.235678	7.157232							8.101306			15-oxo-octadecanoic acid_RT7	INCHIKEY:ZNCSJRIRJLKPNR-UHFFFAOYSA-N	C 18H 34O 3	298.3	11.99	0.28
Sennoside A_RT3		6.883999		6.988741	7.051208			7.269501	7.064965				7.068502				6.988801		7.408665			7.470055			Sennoside A_RT3	CASNO:81-27-6	C 42H 38O 20	862.2	16.25	0.85
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl 3-methylbutanoate_RT1		6.957093		6.590529												6.455448		6.702168							(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl 3-methylbutanoate_RT1	INCHIKEY:BZQKWZWRJMKCNP-NWLVNBMCSA-N	C 20H 34O 2	306.3	9.43	0.41
PA 30:4	7.254759	7.187885	7.014031	7.189832	7.231193	7.01674	7.063315	7.019059	6.927835	7.067018	6.744734	6.819864	7.075068	7.183594	7.02635	7.15134	7.256721	7.28486	7.256706	7.205528	7.199491	7.154443	7.124908	6.823562	PA 30:4	INCHIKEY:IRPMEGXRVIFZAW-YQERBGLFNA-N	C 33H 57O 8P	612.4	9.36	0.03
6-[5]-ladderane-1-hexanol_RT10				7.123728			7.368214							7.524976	7.775882					7.202437					6-[5]-ladderane-1-hexanol_RT10	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	12.88	0.12
Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT3	7.034095	6.828681	6.705079	7.233009	6.928639	7.250692							6.99225	6.539975	6.83434	6.984119	6.815211	7.056553							Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT3	INCHIKEY:CXLJITRXRSNEQL-VHNCEHAZSA-N	C 33H 32O 15	668.2	9.87	0
9(11),(5.beta.)-Pregnen-3,20-dione_RT2					4.768833			7.077956							4.933537						6.106426		4.583975		9(11),(5.beta.)-Pregnen-3,20-dione_RT2	CASNO:10000-97-2	C 21H 30O 2	314.2	13.7	0.67
Maslinic acid_RT2	6.823439	6.401906	7.513453	6.761498	6.374168	6.344506	4.656397						6.311727	5.807927	6.162033	6.806952	4.818458	6.516572	4.538217	4.225555				4.569477	Maslinic acid_RT2	CASNO:4373-41-5	C 30H 48O 4	472.4	11.39	0
Hypolaetin 8-rhamnoside_RT5		7.98107																							Hypolaetin 8-rhamnoside_RT5	INCHIKEY:YHYNTNFMKFMHCR-XIJFQZCDSA-N	C 21H 20O 11	448.1	14.32	0.47
4-Hydroxy-7-methoxycoumarin_RT3	5.92661						6.084831	6.605397	4.81801	6.562483	6.741838	6.489905			4.678641	5.149847	6.182087	6.277005	6.892423	6.801949	6.14445	6.743065	6.085977	6.268501	4-Hydroxy-7-methoxycoumarin_RT3	CASNO:17575-15-4	C 10H 8O 4	192	11.77	0
(+)-7-epi--9,10-dihydrojasmonic acid_RT3	8.586326		8.746021	7.882649	8.682006		8.841449		7.930655			8.861037		8.585049	8.459988	8.823987	8.728605	8.969793	8.89716	9.141073	9.154356	9.109512		8.594332	(+)-7-epi--9,10-dihydrojasmonic acid_RT3	INCHIKEY:PQEYTAGBXNEUQL-VHSXEESVSA-N	C 12H 20O 3	212.1	7.45	0.29
4'-Isopropylacetophenone_RT2	7.837213	7.837985	8.451089	8.375443	8.329033	7.766172		8.372547		8.449194			8.141432	8.309763	8.438307	8.361437	8.531024	8.501216		8.472989			8.353809	8.285625	4'-Isopropylacetophenone_RT2	HMDB:HMDB32025	C 11H 14O	162.1	9.65	0.43
Anofinic acid_RT4		8.606415		8.601055			8.934727	8.870706	8.651629	8.886337	8.411617	8.541362	7.69215	8.46612	8.672675		8.730453		7.994521	8.222587	8.903105	8.826816	8.598044	8.51293	Anofinic acid_RT4	HMDB:HMDB33303	C 12H 12O 3	204.1	16.04	0.14
2-Hexenoylcarnitine_RT1	7.045336	7.283674	7.0521	6.725511	6.677366	7.125607	6.140569	7.15562	7.059203	7.030762	7.113267	7.158863	7.211994	7.273731		6.938339	7.312544	7.262982	6.820921	6.441376	6.552652	6.52376	6.917204	6.562841	2-Hexenoylcarnitine_RT1	HMDB:HMDB13161	C 13H 23NO 4	257.2	7.1	0.48
7E,9Z-dodecadien-1-ol_RT17									8.136936					8.102461											7E,9Z-dodecadien-1-ol_RT17	INCHIKEY:SSGXHMNJZLXQIW-DNVGVPOPSA-N	C 12H 22O	182.2	29	0.56
PI(18:2(9Z,12Z)/0:0)_RT2	7.674085	8.131437		7.463347		8.072052	7.793933	7.898061	8.640366		7.674886	7.421183				7.861105	7.456164		7.36244		7.993222	7.787426	7.733145	7.148671	PI(18:2(9Z,12Z)/0:0)_RT2	INCHIKEY:SAHCQBPGXQFTRA-VJGPZIHTSA-N	C 27H 49O 12P	596.3	10.05	0.23
O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine_RT2			5.025769		4.822766				5.449165					6.281491	5.375173	5.960971	5.473919			5.659087	5.897031				O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine_RT2	INCHIKEY:CYPBWZKNUDFJJE-PLNGDYQASA-N	C 25H 45NO 6	455.3	11.22	0.21
13-Deoxydaunorubicin_RT2					4.776861		6.463871	6.74584	6.753881	6.861153	7.375583	6.954558		6.167835	6.122861		4.839601	4.39454	6.665257	6.801126	6.690833	6.85258	6.864547	6.786803	13-Deoxydaunorubicin_RT2	INCHIKEY:XAMIMZAWZUSOPA-JIGXQNLBSA-N	C 27H 31NO 9	513.2	11.1	0
8-oxo-3,7-Dimethyl-6E-octenyl acetate_RT9		8.159908		8.245155		7.649746	7.512492	7.443767	7.387439		7.04099	7.618393	7.6664		7.608568	7.677879	8.024236		8.026683	8.341933	7.636309	8.292311	7.626182	7.423304	8-oxo-3,7-Dimethyl-6E-octenyl acetate_RT9	INCHIKEY:HEUSWAZSUJSVCG-IZZDOVSWSA-N	C 12H 20O 3	212.1	10.88	0.6
MLS000863578-01!7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one_RT2								6.91806	6.583138	6.708758		6.980674			7.57909				7.18085	6.774326		6.816438	6.482969	6.614975	MLS000863578-01!7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one_RT2	INCHIKEY:CFNMUZCFSDMZPQ-KPKJPENVSA-N	C 19H 18O 5	326.1	9.49	0.4
7-oxo-11-Dodecenoic acid_RT4						8.577639			8.911666				8.322855	8.876416	8.84942		9.324283	8.834991							7-oxo-11-Dodecenoic acid_RT4	INCHIKEY:CDSFEDLMFNBDBT-UHFFFAOYSA-N	C 12H 20O 3	212.1	7.47	0.07
PGF2alpha methyl ester_RT1		6.991362	7.45453		7.384202	7.731074			7.920533	7.000381			7.755342	7.736331	7.998276	7.502559	7.246369		8.039484	7.415599	7.748964	7.576498	7.35607	6.810491	PGF2alpha methyl ester_RT1	INCHIKEY:PJDMFGSFLLCCAO-NVRZHKMMSA-N	C 21H 36O 5	368.3	9.84	0.13
Vitamin D3 glucosiduronate_RT2	5.486518	7.226528		5.938904	6.832568	6.128946	7.462233	7.658921	6.87072		6.636267	7.240065	6.209095	6.474178	6.960064	6.655315	6.423299			7.04306	7.283421	7.380219	7.413258	7.005588	Vitamin D3 glucosiduronate_RT2	INCHIKEY:HSMHKPFJPOTDCW-MFDWXRHISA-N	C 33H 52O 7	560.4	12.58	0.33
O-Desmethylvenlafaxine glucuronide		4.742037	5.491179		5.05338			7.885966		6.532344		7.170769			5.519025				7.228062	7.003048	7.09512				O-Desmethylvenlafaxine glucuronide	HMDB:HMDB61172	C 20H 29NO 8	411.2	7.85	0.03
2-Aminomuconic acid semialdehyde_RT1	7.405989	7.236122	7.005013	7.398534	7.58695	7.361218	7.630204	7.25615	7.214558	8.140347	7.339493	7.941617	6.874423	6.979877	7.470579	7.62319	7.902431	7.87179	7.531851	7.991942	7.689456	7.975554	8.026025	7.399529	2-Aminomuconic acid semialdehyde_RT1	HMDB:HMDB01280	C 6H 7NO 3	141	1.1	0.02
Brein_RT4				6.71074	6.554989						8.192298	7.822487						7.431516							Brein_RT4	HMDB:HMDB35769	C 30H 50O 2	442.4	16.19	0.06
PI(P-18:0/18:4(6Z,9Z,12Z,15Z))_RT2		7.227932	7.471645		7.174191		7.385735	6.573064	5.349993	7.523928			6.804271		7.1688	7.152902	7.523568	7.338579	7.108444	6.914539	7.163669	6.8931	7.513329	7.686174	PI(P-18:0/18:4(6Z,9Z,12Z,15Z))_RT2	INCHIKEY:HSFNIJYGBMOFDM-PQPKJIJZSA-N	C 45H 79O 12P	842.5	14.24	0.38
2,6-Dihydroxybenzoic acid_RT6	7.452923	7.325567	7.222926		7.676685	7.053226	7.602316		7.425849	7.399268	7.26978	7.034332	7.325532	7.034407	6.207337	7.566913		6.875892	7.243932	7.207841					2,6-Dihydroxybenzoic acid_RT6	HMDB:HMDB13676	C 7H 6O 4	154	7.42	0.3
PS(20:2(11Z,14Z)/0:0)_RT2								4.851977	6.025194	6.174288		5.699348					5.318026		5.18267	4.642043		6.884467	4.953336		PS(20:2(11Z,14Z)/0:0)_RT2	INCHIKEY:ZLBMVWNMXQYAGW-POMKQTDJSA-N	C 26H 48NO 9P	549.3	10.85	0.33
Cyclohexasiloxane, dodecamethyl-_RT2						6.855983					6.876903														Cyclohexasiloxane, dodecamethyl-_RT2	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	12.35	0.56
17(20)-Dehydrocryptogenin _RT6	7.600302	7.666998	7.93751	7.838339			8.900676		8.528898	8.505605	8.10084	8.085697	7.671676	7.436779	8.014317				8.417828	8.937943	8.571328	7.601847	8.361338	8.437055	17(20)-Dehydrocryptogenin _RT6	INCHIKEY:LHUOFJIUXKOLAO-YKXPSBIHSA-N	C 27H 40O 4	428.3	15.48	0.01
Pentylbenzene_RT2	8.062778	8.055515	8.138643		8.040248	8.086927	8.485699		8.449247	8.618488		8.39105		8.045772		8.494257	8.247572		8.67318	8.697674	8.709326			8.391431	Pentylbenzene_RT2	HMDB:HMDB59834	C 11H 16	148.1	7.42	0.09
cis-6,7-Epoxy-2-methylheptadecane_RT1																	7.138467				7.06742				cis-6,7-Epoxy-2-methylheptadecane_RT1	INCHIKEY:MYAXSLNSJQGASK-UHFFFAOYSA-N	C 18H 36O	268.3	0.7	0.56
Pulcherosine_RT2	7.643346	7.23036	7.588429	7.353966	7.668634	7.472577	7.684563	7.050086	7.053558	7.774102	7.215029	6.816268	7.778283	7.874686	7.641798	7.677375	7.728418	7.454865	7.395463	7.143139	7.256607	7.227686	7.530895		Pulcherosine_RT2	HMDB:HMDB40703	C 27H 29N 3O 9	539.2	8.32	0.22
[12]-Gingerdione_RT10				8.804781										8.727735											[12]-Gingerdione_RT10	HMDB:HMDB39278	C 23H 36O 4	376.3	29.12	0.56
Cyclotetrasiloxane, octamethyl-_RT11								6.724418																	Cyclotetrasiloxane, octamethyl-_RT11	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	14.31	0.47
iso (4E,15-methyl-d16:1) sphingosine_RT3		7.089188		6.739338	6.922131	6.782754	6.965683				6.934065			6.924691			6.917703		7.139944		7.742723				iso (4E,15-methyl-d16:1) sphingosine_RT3	INCHIKEY:LZKPPSAEINBHRP-KORIGIIASA-N	C 17H 35NO 2	285.3	14.83	0.43
Pipericine_RT1	7.113096	6.970244	7.31448	7.834808	6.850804	7.066778	7.09402	7.394925	7.042938	7.294484	6.9246	7.296014	7.558681	6.982523	7.379082	7.215537	6.963346	6.952742	7.372176	7.097702	7.418635	7.003457	6.892441	7.071846	Pipericine_RT1	INCHIKEY:QQCGKIZHTJLRNN-NBRVCOCJSA-N	C 22H 41NO	335.3	15.31	0.75
Tri(2-chloroethyl) phosphate_RT5																				7.71009					Tri(2-chloroethyl) phosphate_RT5	CASNO:115-96-8	C 6H 12Cl 3O 4P	284	24.57	0.47
9-Deoxy-9-methylene-16,16-dimethyl Prostaglandin E2_RT1	5.711804	5.050587	6.073648		5.075978	6.403757					4.820787		5.531911	6.262351	5.882913	6.179878	6.644495	6.779682							9-Deoxy-9-methylene-16,16-dimethyl Prostaglandin E2_RT1	CASNO:61263-35-2	C 23H 38O 4	378.3	9.61	0
Collettiside I_RT7		6.878983															7.305562		8.204813	8.237433	8.442925				Collettiside I_RT7	HMDB:HMDB29310	C 33H 52O 8	576.4	12.06	0
2'',6''-Di-O-acetylononin_RT7	7.934243	7.708217	7.895195					8.056919	8.089329		7.678767	7.964311	7.630803	8.008003		8.240807	8.278612	8.143364	8.145241	8.340492	8.214436	7.977717	7.773551	7.652257	2'',6''-Di-O-acetylononin_RT7	HMDB:HMDB39925	C 26H 26O 11	514.1	10.97	0
Cluster of Decanedioic acid, bis(2-ethylhexyl) ester_RT2	6.612386	6.795626	6.655202			6.753177	6.806367	7.389431	6.698128	6.749652		6.829681					6.512126		6.873991	6.079504	6.847912	6.328731	5.795132	6.452349	Cluster of Decanedioic acid, bis(2-ethylhexyl) ester_RT2	CASNO:122-62-3	C 26H 50O 4	426.4	13.96	0.03
Decanedioic acid, bis(2-ethylhexyl) ester_RT2							5.967975	7.389431											6.348062	6.079504	4.618378	6.328731	5.795132	6.452349	Decanedioic acid, bis(2-ethylhexyl) ester_RT2	CASNO:122-62-3	C 26H 50O 4	426.4	13.96	0
24-Isopropenylcholesterol_RT1	6.612386	6.795626	6.655202			6.753177	6.738293	7.387663	6.698128	6.749652		6.829681					6.512126		6.720391		6.845344				24-Isopropenylcholesterol_RT1	INCHIKEY:DGSFHNTYGAUZML-QZHPSQRPSA-N	C 30H 50O	426.4	13.92	0.03
2S-amino-octadeca-4E,6E-diene-1,3R-diol_RT9																	6.743593								2S-amino-octadeca-4E,6E-diene-1,3R-diol_RT9	INCHIKEY:BXFSVOSKIKQECX-WGLIYWIESA-N	C 18H 35NO 2	297.3	17.85	0.47
Nissolicarpin_RT4					6.679199					7.009524															Nissolicarpin_RT4	INCHIKEY:AUNLBMBIPNNEDJ-UHFFFAOYSA-N	C 17H 16O 6	316.1	9.81	0.54
(24R)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxacholecalciferol_RT10				8.92844			9.063661		8.948216							8.93294			9.418137	9.222477		9.200874	9.082351		(24R)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxacholecalciferol_RT10	INCHIKEY:QBLPQGCPHVNTFS-KJWIQCNYSA-N	C 26H 42O 4	418.3	24.27	0.12
(22E)-1beta-hydroxy-22,23-didehydrovitamin D3 / (22E)-1beta-hydroxy-22,23-didehydrocholecalciferol_RT3	6.849014	5.915499	6.605702	6.94039	6.628366	6.817897		7.358729	6.976803		6.812439		6.807646	6.676914			6.876781	6.879354	7.013784	7.237742	7.114707	6.963802			(22E)-1beta-hydroxy-22,23-didehydrovitamin D3 / (22E)-1beta-hydroxy-22,23-didehydrocholecalciferol_RT3	INCHIKEY:ZSUIJCISCOHNAH-LPXCXVJTSA-N	C 27H 42O 2	398.3	10.84	0.45
Linalool 3,7-oxide beta-primeveroside_RT3	6.743402	7.040847	7.214624		6.949961		4.67377	6.100792					6.160336			6.796295		5.314478	5.877721	6.209553	6.163967				Linalool 3,7-oxide beta-primeveroside_RT3	HMDB:HMDB36571	C 21H 36O 11	464.2	12.88	0.02
Valyl-Gamma-glutamate	7.181528	7.001259	10.31344	7.172752	7.278812	10.24603	6.124431	5.923361	6.155962	6.08994		5.526743	6.321141	9.713414	9.109797	8.611188	10.42211	10.13523	10.11602	10.18447	6.6466	6.153067	5.652251		Valyl-Gamma-glutamate	HMDB:HMDB29141	C 10H 19N 3O 4	245.1	1.2	0.01
16a-Hydroxyandrost-4-ene-3,17-dione_RT3	7.250931	7.156649				7.15765								7.039754		7.471668	7.433773	7.591741							16a-Hydroxyandrost-4-ene-3,17-dione_RT3	HMDB:HMDB06774	C 19H 26O 3	302.2	14.75	0
Dinoprost Tromethamine_RT5					7.62804		4.781925		6.994769	6.018181				6.830861	6.755813				6.913246	7.228368	7.339205	6.892874			Dinoprost Tromethamine_RT5	HMDB:HMDB15291	C 24H 45NO 8	475.3	14.14	0.14
Ethyl menthane carboxamide_RT3	6.671263	6.602967	6.621345	6.707478	6.61308	6.613358		6.592015	6.648899	6.655777		6.555689		6.643983	6.621456		6.678331	6.784779	6.676135		6.725506	6.753159	6.697904	6.618489	Ethyl menthane carboxamide_RT3	HMDB:HMDB37834	C 13H 25NO	211.2	13.47	0.84
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT6					8.830917												8.904222								MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT6	HMDB:HMDB11550	C 23H 36O 4	376.3	24.93	0.56
Oleoside dimethyl ester_RT3					5.320397		7.829536	7.953472	7.633028	7.785104	7.909906	7.936921	7.314274	5.557514	5.761746			5.727173	8.058863	7.718275	7.816911	7.705757	7.715391	7.816421	Oleoside dimethyl ester_RT3	HMDB:HMDB31350	C 18H 26O 11	418.1	7.34	0
Apigenin 7-(6''-malonylneohesperidoside)_RT3			7.153568		7.527098	8.292225				4.412632			7.987719	7.567283	7.142297	7.672245	8.234177								Apigenin 7-(6''-malonylneohesperidoside)_RT3	INCHIKEY:FZDRRQITRWLLCV-FDUHKKDTSA-N	C 30H 32O 17	664.2	7.25	0.01
6,10,14-octadecatrienoic acid_RT11													7.452199											7.856295	6,10,14-octadecatrienoic acid_RT11	INCHIKEY:QWIGRJKFODXCPT-UJIFBZJGSA-N	C 18H 30O 2	278.2	14.47	0.53
11E,14E-Octadecadienal_RT1	7.121018														6.642217		7.154499					7.095432	7.18151		11E,14E-Octadecadienal_RT1	INCHIKEY:NSHFPFZDITUYCS-AOSYACOCSA-N	C 18H 32O	264.2	9.89	0.29
Palmitoyl glucuronide_RT2	7.610161	7.707926	7.896197	7.943304	8.272264	8.237113	6.236932	6.287823	7.386663	5.660488			7.36884	7.988904	7.42927	7.992097	7.68634	7.741251	6.914224	7.206032	7.207074	6.818861	6.283815	5.88866	Palmitoyl glucuronide_RT2	HMDB:HMDB10331	C 22H 42O 7	418.3	14.54	0
10E,12E,14E-Hexadecatrienal_RT8		8.519263	8.551653	8.490025									8.381298						8.749205	8.754491				8.539589	10E,12E,14E-Hexadecatrienal_RT8	INCHIKEY:QXMRYABYXKUWCX-ICDJNDDTSA-N	C 16H 26O	234.2	23.91	0.19
PI(18:2(9Z,12Z)/0:0)_RT3							7.8352	7.565489	8.036023		7.062034	7.2669	7.847507						7.282754	7.723208	7.168058	7.861369	7.857641	7.049642	PI(18:2(9Z,12Z)/0:0)_RT3	INCHIKEY:SAHCQBPGXQFTRA-VJGPZIHTSA-N	C 27H 49O 12P	596.3	10.44	0
Dimethyl ent-16alpha-kaurane-17,19-dioate_RT8											9.966078													10.17989	Dimethyl ent-16alpha-kaurane-17,19-dioate_RT8	HMDB:HMDB36315	C 22H 34O 4	362.2	23.25	0.55
Etiocholanediol_RT1	8.236646	8.120094	7.456676	7.519611	7.962087	7.648261	5.214146	5.592363	5.334413	6.899086		6.155507	7.645597	7.877218	7.887219	8.120518	7.521253	7.468708	5.587293	7.471271	6.884061	6.080098	5.689798	5.160763	Etiocholanediol_RT1	HMDB:HMDB00551	C 19H 32O 2	292.2	11.5	0
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene_RT5	8.943172	9.297892	9.402694	9.304622	9.394896	8.81281	9.511636	9.626207	9.364894	9.635834	9.282856	9.456766	9.360022	9.039774	9.37135	9.261458	9.472733	9.461802	9.741109	9.78108	9.793788	9.718605	9.530193	9.481703	10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene_RT5	HMDB:HMDB36024	C 14H 22O	206.2	15.15	0.02
2,6-Di-tert-butyl-4-ethylphenol_RT9	8.459096							8.629107									8.658417	8.699282			8.736651				2,6-Di-tert-butyl-4-ethylphenol_RT9	HMDB:HMDB40179	C 16H 26O	234.2	25.2	0.33
Edulisin I_RT3							6.858724	7.009655	6.814744	6.882015	6.985355	7.003687		6.442438					6.868022	7.089127		6.936164	6.797545	6.687912	Edulisin I_RT3	HMDB:HMDB30594	C 28H 26O 8	490.2	13.46	0
Ethyl 2-benzylacetoacetate_RT5							7.191293	7.636228	7.500167		7.693964	8.004461	7.487473		6.761229		7.659439		7.613649		7.90853		7.438812	7.185636	Ethyl 2-benzylacetoacetate_RT5	HMDB:HMDB40424	C 13H 16O 3	220.1	14.35	0.21
1-Hydroxyvitamin D3 3-D-glucopyranoside_RT6		6.719051			7.870807		9.068886						8.357626	8.249573	8.601252						7.814607				1-Hydroxyvitamin D3 3-D-glucopyranoside_RT6	INCHIKEY:HVQXEPIFQWOABC-IORSAUDJSA-N	C 33H 52O 8	576.4	11.78	0.03
NCGC00347452-02!4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid_RT1	6.981366	7.070274			6.851347		6.60099	6.782633						6.983221	6.444315				7.39572	7.03176	7.091554	6.6831	6.46738		NCGC00347452-02!4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid_RT1	INCHIKEY:UULGWGARYDGVBM-UHFFFAOYSA-N	C 31H 34O 10	566.2	10.08	0.02
formyl 3,5-dimethyl-dodecanoate_RT1	8.591108	8.835832	8.836137	8.844242	8.833809	8.599806	8.959548	9.10462	8.942841	9.106647	8.549288	8.966232	8.680017	8.495577	8.64064	8.719762	9.108669	9.058603	9.266687	9.54952	9.204203	9.04759	9.344008	9.133142	formyl 3,5-dimethyl-dodecanoate_RT1	INCHIKEY:PWVKWNHPMFZRLD-UHFFFAOYSA-N	C 15H 30O 2	242.2	10.57	0
1-O-Sinapoylglucose	6.900035	7.089715	7.038646	7.385497	7.53836	7.044711	6.895406		6.84212	6.763146	5.389801	5.505784	7.183571	7.246274	7.41504	7.434825	7.4385	7.111932	5.915093	6.657343	6.438419		5.133706		1-O-Sinapoylglucose	HMDB:HMDB41175	C 17H 22O 10	386.1	7.69	0
p-Hydroxyfelbamate_RT2	6.822941	8.229935	7.133582	6.638183	6.986609	6.206419	8.495089	8.287274	8.179074	8.463931	8.447149	8.673479	8.239535	7.181429	8.207059	8.220987	6.742822	6.612655	8.113948	8.233534	8.458552	8.610187	8.67574	8.497517	p-Hydroxyfelbamate_RT2	HMDB:HMDB60669	C 11H 14N 2O 5	254.1	7.16	0
PI(14:0/20:3(8Z,11Z,14Z))_RT1			6.172019	5.820681									7.176009	5.427961					6.496261		6.103377				PI(14:0/20:3(8Z,11Z,14Z))_RT1	INCHIKEY:AUINKJITOILUGW-NUPLUDADSA-N	C 43H 77O 13P	832.5	12.83	0.33
10-nitro-9E-octadecenoic acid_RT4				8.07716		7.978399							8.29209	8.4903	7.871949			8.122618						8.221835	10-nitro-9E-octadecenoic acid_RT4	INCHIKEY:WRADPCFZZWXOTI-BMRADRMJSA-N	C 18H 33NO 4	327.2	8.38	0.03
Ramontoside	6.765955	6.93124	7.141075	7.168333	6.8012	7.3648	5.386839	5.89129	5.256631	5.876803	5.86607	5.645374	6.445044	6.633228	6.894531	7.079747	6.767501	6.935214	5.643037	5.444746	5.599253	6.103873	5.422479	5.288268	Ramontoside	HMDB:HMDB38929	C 34H 38O 16	702.2	10.51	0
2,5-octadecadiynoic acid_RT1	7.9916	8.201064	7.395103	7.278221		7.455201	6.953063		8.309482			7.198873	8.673895	8.419304	8.299243		8.797918	8.32166			7.33366			6.707554	2,5-octadecadiynoic acid_RT1	INCHIKEY:NFCMYYTVFCALRH-UHFFFAOYSA-N	C 18H 28O 2	276.2	7.51	0.02
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT1	7.73493		7.84415	7.672843		7.660861							7.728093								8.157599		7.372459	7.466466	D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT1	HMDB:HMDB38663	C 10H 19NO 7	265.1	1.13	0.45
(R)-Shinanolone_RT5							8.534092	8.634968			8.913375	8.452726							8.689198	9.124641	8.722029	9.22086		8.143087	(R)-Shinanolone_RT5	HMDB:HMDB30580	C 11H 12O 3	192.1	11.61	0.02
Pinostilbenoside_RT2							7.228537	7.300954	7.182899	7.021201								6.945406	7.224858	7.040967	7.134324	6.829715	6.883062		Pinostilbenoside_RT2	HMDB:HMDB39273	C 21H 24O 8	404.1	8.09	0
4,8 Dimethylnonanoyl carnitine_RT6	8.326213	7.714311	8.002359	8.041121	8.167766	8.157032	8.110816	7.967453		8.079693		7.624508	7.464132	7.310447		7.944057	8.405122	8.080965		8.094655	7.426014			7.763393	4,8 Dimethylnonanoyl carnitine_RT6	HMDB:HMDB06202	C 18H 35NO 4	329.3	10.94	0.08
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al_RT3																					8.05767				3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al_RT3	HMDB:HMDB39362	C 31H 50O 4	486.4	13.97	0.47
Citreovirenone_RT2						7.743589	7.199039	8.152743	7.071746	7.247269	6.986827	7.208168	6.93504	6.947942	7.088036			8.629493		7.225445	7.212973	6.549149	6.71295		Citreovirenone_RT2	HMDB:HMDB33515	C 14H 16O 4	248.1	8.3	0.44
Benzyl beta-primeveroside_RT8	6.013363	6.345809	7.077977		6.806464	6.57825	7.312898	7.167377	7.111413		6.935843	7.055903	6.69299	6.652081	6.85281	6.745946	6.703156	6.87361	7.323667	7.17078		7.150889	7.031549	7.109385	Benzyl beta-primeveroside_RT8	HMDB:HMDB41190	C 18H 26O 10	402.2	12.13	0.48
1alpha,25-dihydroxy-18-methylidenevitamin D3 / 1alpha,25-dihydroxy-18-methylidenecholecalciferol_RT1				5.175826				5.60639	6.196188				6.48151	5.720348	6.767345	7.206972	6.886077	7.245972	5.856755	5.152415	4.89609	5.827871	5.504886		1alpha,25-dihydroxy-18-methylidenevitamin D3 / 1alpha,25-dihydroxy-18-methylidenecholecalciferol_RT1	INCHIKEY:XIAQXUNMTDSTCO-JJWMBMNSSA-N	C 28H 44O 3	428.3	11.26	0
2,14-dimethyl-octadecanoic acid_RT2							7.017723																		2,14-dimethyl-octadecanoic acid_RT2	INCHIKEY:PSVBWHRVSJXHLW-UHFFFAOYSA-N	C 20H 40O 2	312.3	16.21	0.47
lysoDGTS 18:3_RT3	6.059898	6.697829	7.264031	6.240568	6.105782	5.705839	6.001582	6.682989	6.103797	6.314554	6.566512	6.02468	6.655433	6.965459	6.964135	6.36702	6.597345	6.714126	6.083454	6.545871	7.106593	6.465194	6.672498	6.058249	lysoDGTS 18:3_RT3	INCHIKEY:RLVYKFYTLKVIPF-OBWVEWQSNA-N	C 28H 49NO 6	495.4	16.15	0.21
G1Cer 30:2_RT3	6.910147	6.068013	6.275983	6.374348	6.09253	6.236254								6.656629	6.251581		5.977078	5.696586							G1Cer 30:2_RT3	INCHIKEY:KBFMTFIVXRWETA-IZJHRCRRNA-N	C 36H 67NO 8	641.5	18.82	0
4,8-Dimethyl-4E,8E-decadien-10-olide_RT6	7.917307	7.949892	8.095037	7.821127	7.950606	7.853541							7.764478	7.96524	7.955705	7.976384	8.133637	8.004391							4,8-Dimethyl-4E,8E-decadien-10-olide_RT6	INCHIKEY:LTKMOZLKRXORCG-HZLOGALDSA-N	C 12H 18O 2	194.1	13.75	0
6-[5]-ladderane-1-hexanol_RT3	7.294256	7.127281	7.192123		6.857852		6.579917	6.624685	7.832093				7.027061	7.479501					7.514163		7.420704		7.607841	6.898041	6-[5]-ladderane-1-hexanol_RT3	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	9.61	0.17
2-(5,8-Tetradecadienyl)cyclobutanone_RT1	7.06826	7.127142			7.421904		7.008167		7.147133					7.398451			7.523034		7.224275	7.394278		6.875973			2-(5,8-Tetradecadienyl)cyclobutanone_RT1	HMDB:HMDB37519	C 18H 30O	262.2	9.55	0.84
2-Phenylethyl beta-D-glucopyranoside_RT2	5.908639		6.680976					6.643264		7.098671	6.405017	6.417985		6.890787	6.986887			6.693172	7.166724	6.601092	6.785024				2-Phenylethyl beta-D-glucopyranoside_RT2	HMDB:HMDB29819	C 14H 20O 6	284.1	8.29	0.04
Lupulone_RT2	4.27669	6.883819	6.237413			7.009213	6.208431	6.730362	6.791852	7.213811	4.824479	5.646801	6.896987	4.252443	6.725011	7.47484	6.807423	7.766472	6.658775	7.127206	6.00039	7.166302	4.58669	5.689018	Lupulone_RT2	HMDB:HMDB30041	C 26H 38O 4	414.3	14.91	0.4
MLS001304059-01!_RT2	6.276947	5.985928	5.037642	6.085898	6.859128	6.70424	5.358377		5.443667	6.74067	6.86846	6.825808				6.97537	6.88528	6.773097				6.50984	7.217701	6.894945	MLS001304059-01!_RT2	INCHIKEY:ZCCUUQDIBDJBTK-UHFFFAOYSA-N	C 11H 6O 3	186	13.15	0
PS(22:0/0:0)_RT2							6.088119	6.661307	4.840141		5.841687				6.178077			4.751318				7.477428	7.060775	7.013382	PS(22:0/0:0)_RT2	INCHIKEY:HRFWJAJQKOFYDE-FTJBHMTQSA-N	C 28H 56NO 9P	581.4	11.82	0
Eugenitin_RT3		7.32531	7.7315	7.455465	7.332455	7.507522									7.278671	7.739832	7.836112	7.022142							Eugenitin_RT3	HMDB:HMDB29467	C 12H 12O 4	220.1	8.84	0
12R-hydroxy-octadecanoic acid_RT7				6.001751			6.257316	6.588908	6.596372	5.971387		6.262955				5.962379	4.794307	5.612699	6.224187	6.226323	6.111351	6.106406	6.078333	6.410203	12R-hydroxy-octadecanoic acid_RT7	INCHIKEY:ULQISTXYYBZJSJ-QGZVFWFLSA-N	C 18H 36O 3	300.3	20.78	0
(3S,6R)-9,10-seco-5(10),6,7-cholestatrien-3-ol_RT2	5.351457	5.599323			5.303096	4.919779	7.394913	7.649285	7.505482	7.65855	7.125184	7.025096		5.786745	5.331905	5.990426		6.584113	4.571239		5.174598	7.85504	7.923431	7.542199	(3S,6R)-9,10-seco-5(10),6,7-cholestatrien-3-ol_RT2	INCHIKEY:YZGASHZUSKGPDO-MNHCFFFESA-N	C 27H 44O	384.3	15.52	0
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT1		7.889155	7.565778	7.402169	7.428431	7.633289	6.625004	7.240269			6.780717		6.645311	7.622556	7.464918	7.306224	7.564631	7.621236	7.196044	6.263287	7.498434				2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT1	HMDB:HMDB40352	C 13H 20O 5	256.1	10.85	0.02
DGTS 26:1_RT1	7.979439		7.838287						7.224791					6.869934		7.552616	8.10406	6.839167			7.813187				DGTS 26:1_RT1	INCHIKEY:FASWKTHNCIEXTM-BSYVCWPDSA-N	C 36H 67NO 7	625.5	10.89	0.09
Epigallocatechin 3-O-(4-hydroxybenzoate)_RT4	6.803387	6.672373	6.737082	6.834265	6.578379	6.318145	5.7575		4.812855				6.082953	6.542238	6.803895	5.876143	6.346645	5.757434	6.000798	5.771338					Epigallocatechin 3-O-(4-hydroxybenzoate)_RT4	INCHIKEY:KRGDXHCBNLBSJP-TZIWHRDSSA-N	C 22H 18O 9	426.1	7.46	0
PC(2:0/16:0)_RT3	6.530468	6.544666			7.094043	6.484399	8.236805	8.057061	8.338634	7.746777	7.188039	7.118013				7.082615	6.940603		7.505124	7.143568	7.059175	7.808584	7.587287		PC(2:0/16:0)_RT3	INCHIKEY:KDXVSDQFHRZPKV-RUZDIDTESA-N	C 26H 52NO 8P	537.3	13.01	0
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT2							7.839327		7.321285			7.64438		6.984018											25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT2	INCHIKEY:ZBBMFEWVLJKYSU-JQJQXOMGSA-N	C 27H 38O 2	394.3	9.38	0.17
Egregiachloride B_RT1														6.814638					7.091667		7.53037	7.142671	7.17999	7.020203	Egregiachloride B_RT1	INCHIKEY:HKOGBNDXDHPYJT-RLHIQTTISA-N	C 18H 29ClO 3	328.2	9.25	0
Anthenoside A_RT1	6.338377	6.359724	7.018232	6.729681	6.723634	6.47612	5.586927		5.854848	6.110333		5.247455	6.434596	6.790999	6.917541	6.906225	6.401906	6.377423	6.069025	5.995739	6.602123	6.58462	6.482995	6.705281	Anthenoside A_RT1	INCHIKEY:RNKLRQYEPYNQHD-NSMQWETHSA-N	C 38H 65NO 9	679.5	10.59	0
Dihydrosinapic acid_RT3		8.341136	8.433617	8.353347	8.327974		7.702783	7.6636	7.765201	8.2956	7.870157		7.868819	8.152467		8.315312	7.738106				7.567471			7.664438	Dihydrosinapic acid_RT3	HMDB:HMDB41727	C 11H 14O 5	226.1	6.3	0.58
7alpha,12alpha-Dihydroxycholest-4-en-3-one_RT1	6.829094	6.416533	6.572323	6.714697	6.859992	6.734619	7.085007	7.145159	7.200967	7.167812	7.156287	7.382145	6.71928		7.61025	7.103349	7.087636	7.115635	7.431667	7.712846	7.851499	7.545195	7.380585	7.279278	7alpha,12alpha-Dihydroxycholest-4-en-3-one_RT1	INCHIKEY:UQPYXHJTHPHOMM-NIBOIBLTSA-N	C 27H 44O 3	416.3	9.64	0.01
(1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol_RT2	8.429412	8.731857	8.909144	8.593568	8.962454	8.799793	8.607047	9.021401	8.334344	8.966064	8.788888	8.725238	8.558044	8.94198	8.876458	8.653328	8.558456	8.655869	8.920938	9.074902	8.927341	9.058296	8.644331	8.942331	(1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol_RT2	HMDB:HMDB39974	C 10H 20O 4	204.1	11.24	0.44
4-Acetyl-1,4-dimethyl-1-cyclohexene_RT7	8.941977			8.967132			9.056805						8.950231					9.236011	9.296109	9.337106		9.154452	9.057964	9.015722	4-Acetyl-1,4-dimethyl-1-cyclohexene_RT7	HMDB:HMDB37024	C 10H 16O	152.1	24.47	0.24
(+/-)-11-HDoHE_RT2		6.322652							5.101862																(+/-)-11-HDoHE_RT2	INCHIKEY:LTERDCBCHFKFRI-BGKMTWLOSA-N	C 22H 32O 3	344.2	12.69	0.5
(6E,8E)-4,6,8-Megastigmatriene_RT5		7.520982	7.822018			7.359868			8.114044		7.026526					8.256516						8.432426		8.169497	(6E,8E)-4,6,8-Megastigmatriene_RT5	HMDB:HMDB35180	C 13H 20	176.2	15.55	0.38
6-Hydroxy-4-heneicosanone_RT2					8.136351	7.202548	8.159322	8.180866	7.968802		7.473027		8.119081	7.974888	8.069876			8.071918	8.317439	8.310859	8.32381	8.29207	8.263288	8.23101	6-Hydroxy-4-heneicosanone_RT2	HMDB:HMDB35671	C 21H 42O 2	326.3	13.6	0
(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT5	7.201397	7.09136		7.164079	7.154551	7.006133	7.419462		7.370299	7.461692	7.378583	7.453261		7.030046	7.359178		7.393159	7.320221		7.470047	7.576251	7.355581	7.304805	7.195684	(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT5	INCHIKEY:OCHZTELGZBWSJD-XHSDSOJGSA-N	C 16H 35NO 3	289.3	11.58	0.69
Thymidine glycol_RT1	7.105413	7.14833		7.262249	7.59343	7.322053	7.317689	6.967888	7.085058	7.089054	6.70563	6.559514	7.02432		8.514404	7.991561	8.768845	8.190709	8.852807	8.594911	8.598024	7.406468	6.991053	6.561508	Thymidine glycol_RT1	HMDB:HMDB42036	C 10H 16N 2O 7	276.1	0.99	0
3-Pyridylamidoxime_RT8	7.237628	7.166458	8.735075	8.911149	8.871795	7.363019	7.428593	8.130234	7.56172	7.340075	7.395251	8.561799	7.008167	7.180105	7.032967	7.202418	7.397815	7.334971	8.904193	8.854511	7.474654	7.416887	8.728883	7.257072	3-Pyridylamidoxime_RT8	CASNO:1594-58-7	C 6H 7N 3O	137.1	20.72	0.25
9,10,18-TriHOME(12Z)_RT8																	4.827646				7.530059				9,10,18-TriHOME(12Z)_RT8	INCHIKEY:NFBTXRAFZLIQAU-IYZIGIFBSA-N	C 18H 34O 5	330.2	12.62	0.48
Dehydrophytosphingosine_RT5		7.176972	7.270455	8.010591	8.097544		7.501659	8.306396				8.003645		6.95943	7.017912	8.581862			7.699813	7.34085	8.364614	8.403846		8.14551	Dehydrophytosphingosine_RT5	HMDB:HMDB38057	C 18H 37NO 3	315.3	11.64	0.73
1,2-O-Isopropylidene-myo-inositol 3,4,5,6-tetraacetate_RT2			6.58127			6.046622						7.314169		7.089397	6.699033	6.577164		6.755572		7.088486		6.682055			1,2-O-Isopropylidene-myo-inositol 3,4,5,6-tetraacetate_RT2	CASNO:113974-82-6	C 17H 24O 10	388.1	9.37	0.76
Vinyl caffeate_RT1		7.11111	7.107455	7.311735	7.573075										7.662213										Vinyl caffeate_RT1	HMDB:HMDB29775	C 11H 10O 4	206.1	7.42	0.21
Phosphatidylcholine lyso 20:1		6.487692	7.079673	7.760046	6.944209	7.284164	7.520673	7.670307	7.497439	7.406947	6.819736		7.109443	7.023967	6.752851	7.432177	6.823812		7.541882	7.539085	7.605452	7.688109	7.948337	7.650087	Phosphatidylcholine lyso 20:1	INCHIKEY:IDRKESNUEGURSD-VXPUYCOJSA-N	C 28H 56NO 7P	549.4	13.99	0.01
Diacetone-D-galacturonic acid_RT5	7.37197	7.344676	7.375556	7.153755										7.2579		7.31026	7.361246	7.382593							Diacetone-D-galacturonic acid_RT5	CASNO:25253-46-7	C 12H 18O 7	274.1	9.4	0
14,15-dehydro-LTB4_RT5							8.753024	8.918516	8.654858			8.655539	8.591978			8.62365	8.762936		8.894941		8.970633	8.895575	8.782965		14,15-dehydro-LTB4_RT5	INCHIKEY:PRCVOEPTHWOJMX-CHHAPGPYSA-N	C 20H 30O 4	334.2	23.56	0.09
PG(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2		6.035734	6.443017	6.91389									6.734015	5.155918	6.977597				7.168786	6.744651	6.749123	6.498032			PG(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:LDLBYIJBBUCSIH-XOLIUOILSA-N	C 44H 75O 9P	778.5	14.77	0.02
Capsicoside C3_RT1	7.478014	7.667918					7.604759	7.460408	7.453956	7.225381	7.588995			7.9992		7.301963		7.385447				7.366321	7.47148	7.39294	Capsicoside C3_RT1	HMDB:HMDB40950	C 44H 70O 17	870.5	9.36	0.23
Diisodecyl phthalate_RT7		8.349692																							Diisodecyl phthalate_RT7	CASNO:26761-40-0	C 28H 46O 4	446.3	22.1	0.47
(4E,8E,9Me-d19:2)sphingosine_RT4	6.038717	6.075164		5.659733		5.212702	6.886462	7.714926	7.011009	4.810067		6.093277	6.105118	6.643118	5.760535	6.810024	5.937219	5.662801	6.895888	6.888357	6.987974	6.611269	6.993118	6.449852	(4E,8E,9Me-d19:2)sphingosine_RT4	INCHIKEY:QCUHPIBMMDIRKL-JWBJMZHVSA-N	C 19H 37NO 2	311.3	20.31	0
2-Hydroxyglutaric acid lactone_RT3	7.084361	6.956419		7.954879	7.281328	6.802715							7.406737	7.032247	8.024794	8.634602	7.64508	7.023774			8.151819				2-Hydroxyglutaric acid lactone_RT3	HMDB:HMDB59743	C 5H 6O 4	130	10.47	0.05
Pipericine_RT2	6.546819	6.587155	6.247267		6.59949	4.948936	5.095558		5.464029	6.01005				6.790221	6.679292	5.359618	5.891255	5.779977	5.72024		5.51623	5.689663			Pipericine_RT2	INCHIKEY:QQCGKIZHTJLRNN-NBRVCOCJSA-N	C 22H 41NO	335.3	18.34	0.22
5,7,2',3'-Tetrahydroxyflavone_RT1		7.155799	7.158246	7.652759					7.206781											6.718526			6.791472		5,7,2',3'-Tetrahydroxyflavone_RT1	INCHIKEY:STAGATUVRDVEAT-UHFFFAOYSA-N	C 15H 10O 6	286	6.34	0.51
4,14-dimethyl-octadecanoic acid_RT1	8.135688	8.273325	8.336337	8.324864		8.159262	8.372066	8.579576	8.289773	8.247653	7.775039	8.077676		8.247274		8.425505	8.363639		8.713849	8.629045	8.660113			8.519094	4,14-dimethyl-octadecanoic acid_RT1	INCHIKEY:FGNSVLSYJYYWPY-UHFFFAOYSA-N	C 20H 40O 2	312.3	13.05	0.12
13-keto-9Z-octadecenoic acid_RT1			7.18243	6.853402	7.041762											7.178656		8.237724							13-keto-9Z-octadecenoic acid_RT1	INCHIKEY:LDYZTLZOFONHNA-CLFYSBASSA-N	C 18H 32O 3	296.2	7.6	0.13
7,3',4',5'-Tetrahydroxyflavone 7-rhamnoside_RT1													6.890224												7,3',4',5'-Tetrahydroxyflavone 7-rhamnoside_RT1	INCHIKEY:HERGIJJZSPGDKP-RRZBCFIOSA-N	C 21H 20O 10	432.1	5.7	0.47
MGDG 30:7		4.81682	6.374306		5.842787	5.202095	6.593638	6.289922	6.418984	6.430783	5.689302	6.378325	5.411852	5.255563	6.131581	6.306435	6.051426	6.235345	6.469871	6.170757	6.642495	6.371684	6.471435	6.434066	MGDG 30:7	INCHIKEY:YMBXXQUZPTUVHN-POOJJYAPSA-N	C 39H 60O 10	688.4	12.13	0.02
7E,9Z,11-Dodecatrienyl acetate_RT6	7.559175	7.31596		8.244197	8.136683	7.9469									8.28705	8.200587		8.320363	8.338711						7E,9Z,11-Dodecatrienyl acetate_RT6	INCHIKEY:MJZHEIHTZZJYOP-SCFJQAPRSA-N	C 14H 22O 2	222.2	10.54	0.08
Prenyl cis-caffeate_RT3	7.851201	7.675826	7.918514	7.680553	6.942162		7.86318		7.786294	7.928028	7.587965	7.822884		7.822291	7.68133			6.718876	8.020377	7.864502	7.732364	7.158595		7.419148	Prenyl cis-caffeate_RT3	HMDB:HMDB41140	C 14H 16O 4	248.1	8.63	0.05
Isoglabrachromene_RT2							6.460615	6.786308	6.348987	6.863611	6.946737	6.781123							6.71663	6.351214	6.454624	6.951825	6.578627	6.660482	Isoglabrachromene_RT2	INCHIKEY:VKZPFWQDJJZRFN-INIZCTEOSA-N	C 22H 20O 6	380.1	12.61	0
cimicifoetiside B_RT1						6.867806	7.508133	7.560773	7.411548	7.288346	6.981605	7.489573	6.796587	6.97607	7.105161			6.941791	7.34961	7.319435	7.537256	7.56502	7.623365	7.504192	cimicifoetiside B_RT1	INCHIKEY:DEEGQLBLXWGMCY-HNGFUVDTSA-N	C 39H 60O 11	704.4	12.56	0
(3R,7S)-iso-jasmonic acid_RT6	8.027361							8.290906			7.000204		7.531326			7.147778							8.366853		(3R,7S)-iso-jasmonic acid_RT6	INCHIKEY:ZNJFBWYDHIGLCU-QKMQQOOLSA-N	C 12H 18O 3	210.1	10.78	0.84
6,8-Icosanedione_RT2	7.936004	8.146586	8.074315	8.056704	8.443289	8.145694	7.82447	7.805172	8.032125	7.631218	5.734477	7.179021	8.387203	8.678522	8.29409	8.432755	8.402864	8.186168	8.067557	7.960141	8.161222	8.154903	8.157094	8.023697	6,8-Icosanedione_RT2	HMDB:HMDB35572	C 20H 38O 2	310.3	12.31	0
Myricolal_RT7		7.041471		7.58511						8.383479	8.042967	7.630574				7.859823						8.298676	8.130517	8.126905	Myricolal_RT7	HMDB:HMDB33257	C 30H 48O 2	440.4	16.44	0
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one_RT1	8.398218	8.087309	7.982795	7.462853	7.917817	7.613463	7.223604	6.79899	7.771007	7.489642	6.87829	7.281053	8.233081	8.126698	8.469662	7.829848	7.606898		7.960275	7.863785	8.207481	7.909039	7.821334	7.337828	3,11,12-Trihydroxy-1(10)-spirovetiven-2-one_RT1	HMDB:HMDB38154	C 15H 24O 4	268.2	9.84	0.01
Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-_RT4	8.963518	8.990582	9.104573		9.061761	8.895978	9.113269	9.302735	9.168831	9.229128	8.925123	9.126688				9.025002	9.107197						9.18954	9.130319	Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-_RT4	CASNO:5703-15-1	C 12H 20O 4	228.1	15.61	0.01
Cluster of Sorbitan laurate_RT7	6.099562	6.391097	6.1613		5.549193		6.976301	7.320613	6.775374	6.711861	5.3971	6.817849				6.570051	6.559155	5.604634	7.246027	7.206185	7.212998	7.158349	6.332756	6.231571	Cluster of Sorbitan laurate_RT7	HMDB:HMDB29885	C 18H 34O 6	346.2	16.31	0
Sorbitan laurate_RT7	6.099562	6.391097	6.1613		5.549193		6.976301	7.320613	6.775374	6.711861	5.3971	6.817849				6.570051	6.559155	5.604634	7.246027	7.206185	7.212998	7.158349	6.332756	6.231571	Sorbitan laurate_RT7	HMDB:HMDB29885	C 18H 34O 6	346.2	16.31	0
Cyclotetrasiloxane, octamethyl-_RT2													7.759123						8.378704						Cyclotetrasiloxane, octamethyl-_RT2	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	0.8	0.52
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol_RT4	7.670218		6.848613	7.222739	8.874938		6.540097	7.124951						8.05059	7.543594	7.293746	7.670536	7.634629			7.232142	7.14825			(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol_RT4	HMDB:HMDB31963	C 18H 30O 5	326.2	8.76	0.29
1,4-Benzodioxin-2(3H)-one_RT7	5.668264						6.568359	6.595939	6.437387	6.796335	6.36635	6.722951			6.172172	4.640761	5.961208	5.842021	6.471444	6.70216	6.492418	6.580624	6.325603	5.66909	1,4-Benzodioxin-2(3H)-one_RT7	HMDB:HMDB40528	C 8H 6O 3	150	10.15	0
Orobol 7-O-(6''-malonylglucoside)_RT1		6.026504			6.373281	4.911305	8.305656	7.649777	7.895288	8.211794	8.150289	8.342185	7.538322	7.350146	7.283267	7.619487	6.908939		6.832545	6.92637	6.501966	8.100697	7.705615	7.915145	Orobol 7-O-(6''-malonylglucoside)_RT1	INCHIKEY:YMKBDPAXCTWFFC-KCOYORQASA-N	C 24H 22O 14	534.1	1.53	0
N-Acetylaspartic acid, dibutyl ester_RT3			7.151268	6.496042	6.562475	6.2256	6.35456	6.719683	7.370378	7.24108	6.500515	6.87883		4.684485	6.149931	6.539569	6.775581	6.987791	7.12956	7.112109	7.245728	6.906157	5.142366	7.282056	N-Acetylaspartic acid, dibutyl ester_RT3	CASNO:2361-90-2	C 14H 25NO 5	287.2	15.9	0.05
5-Oxo-6-trans-leukotriene B4_RT9										9.624685	9.396061														5-Oxo-6-trans-leukotriene B4_RT9	HMDB:HMDB12824	C 20H 30O 4	334.2	26.82	0.02
2-hydroxy-hexacosanoic acid_RT1			5.593956		5.055286		6.563751	5.483678					6.055415						6.358171	6.008306	6.259232	6.546741	6.751138	6.358631	2-hydroxy-hexacosanoic acid_RT1	INCHIKEY:IFYDZTDBJZWEPK-UHFFFAOYSA-N	C 26H 52O 3	412.4	13.03	0
6-Methoxyhomopterocarpin_RT1	6.766399						7.182901	7.279303	6.853355	6.737646	7.131404								7.049054	6.610677	6.656473				6-Methoxyhomopterocarpin_RT1	INCHIKEY:KGZXHPWOBPVKDK-UHFFFAOYSA-N	C 18H 18O 5	314.1	7.97	0
4-Hydroxypropofol_RT1	8.084124		8.119821	8.095013	8.103351	7.935804			8.314674					8.139555	8.307683	8.0839	8.279593	8.284171						8.456641	4-Hydroxypropofol_RT1	HMDB:HMDB14018	C 12H 18O 2	194.1	7.3	0.2
(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid_RT3	8.053029	7.933799	7.884721	7.144059	7.55198	7.290703	7.530247			6.889471	7.57109	7.289435		7.220159		7.347571	8.317403	8.250134	6.551463	8.138695	7.546988	8.082385	7.028536	7.98968	(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid_RT3	INCHIKEY:MTWJEFNRVOYKJI-KBPBESRZSA-N	C 16H 28O 3	268.2	10.88	0.04
Thesinine 4'-O-glucoside_RT2			7.630142	7.706617	7.736295	7.417667	7.435004		7.550222	7.567002	7.494388	7.622993		8.207581	8.201475	7.539367			7.287941		7.379287		7.419606	7.763965	Thesinine 4'-O-glucoside_RT2	HMDB:HMDB39900	C 23H 31NO 8	449.2	9.82	0.36
NCGC00381149-01!methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate_RT2	6.438873	6.187649	5.786924	6.648116	8.76661	6.774943							5.927197	6.487302	6.572216	6.506179	9.038796	8.754925							NCGC00381149-01!methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate_RT2	INCHIKEY:QVUUGDKCVIHHKR-UHFFFAOYSA-N	C 18H 18O 8	362.1	8.53	0
10-Octacosene-1,12-diol_RT1	5.553944		6.965802	7.139991	7.051576		7.546278	7.502383	7.2902	7.041008		7.422442	7.534041		5.585566		6.551579	7.33751	7.614052	7.580837	7.361889	7.462045	7.456755	7.374341	10-Octacosene-1,12-diol_RT1	HMDB:HMDB40885	C 28H 56O 2	424.4	16.17	0.2
13-methyl-octadecanoic acid_RT1										8.027773	7.874355	8.163139				8.33041	8.1005								13-methyl-octadecanoic acid_RT1	INCHIKEY:JBAOSEFFCDRERL-UHFFFAOYSA-N	C 19H 38O 2	298.3	11.58	0
Floionolic acid_RT2	9.407269	9.424682	9.328885	7.51796		7.877075	9.445091	9.149154	9.382892	6.531715	5.057666	6.506758	8.498434		8.885253			9.412546	9.386982		9.471437		9.31193	9.250047	Floionolic acid_RT2	HMDB:HMDB34295	C 18H 36O 5	332.3	11.37	0.32
Lupiwighteone hydrate 7-glucoside_RT3	6.817557	6.810768	6.132641	7.092348	6.87964	6.269897	5.306475	5.463797	5.730084	5.892407	5.635079	5.929059	6.529215	7.16627	6.451839	6.249102	6.143251	5.820511	5.42419	5.36877	5.622415	5.701553	6.121957	5.05853	Lupiwighteone hydrate 7-glucoside_RT3	HMDB:HMDB34813	C 26H 30O 11	518.2	9.45	0
Spinosin 6'''-(E)-sinapoyl ester_RT1	7.416322	7.345876	7.190932	7.063647	6.834748	7.288526							7.270611	4.869039		7.102849	7.056108	6.809878							Spinosin 6'''-(E)-sinapoyl ester_RT1	INCHIKEY:BFWPTYMTWQBGHH-CPMAPKTOSA-N	C 39H 42O 19	814.2	8.14	0
6,9-dioxo-decanoic acid_RT6						8.627076			7.40766		7.612856		7.766557		8.25039				7.855784		8.002569		7.83468	7.79614	6,9-dioxo-decanoic acid_RT6	INCHIKEY:BEPSZXZHUPDOJB-UHFFFAOYSA-N	C 10H 16O 4	200.1	11.06	0.48
10E,12E,14Z-Hexadecatrienal_RT7					8.555957																				10E,12E,14Z-Hexadecatrienal_RT7	INCHIKEY:QXMRYABYXKUWCX-ZQCKCTFASA-N	C 16H 26O	234.2	22.64	0.47
32:5(17Z,20Z,23Z,26Z,29Z)_RT2			8.176611	6.21564	6.461611				6.54392							7.090757		6.768059					6.300594		32:5(17Z,20Z,23Z,26Z,29Z)_RT2	INCHIKEY:PQBCYTBVNFCCOI-JLNKQSITSA-N	C 32H 54O 2	470.4	15.17	0.5
6-Hydroxy-8-tricosanone	7.389167	7.709308	7.838786	7.90191	7.984223	7.421226	8.153807	8.221698	7.900351	7.927182	7.295194	7.764003	8.163503	8.054878	8.107176	7.84334	7.789052	7.878184	8.472199	8.388075	8.713755	8.421005	8.333759	8.227558	6-Hydroxy-8-tricosanone	HMDB:HMDB35638	C 23H 46O 2	354.3	14.92	0
PA(18:3(6Z,9Z,12Z)/12:0)_RT1	8.035073	7.62906	7.360708	7.901277	7.328691	7.482946	7.236225	7.237703	7.202121	7.195145	6.958211	7.390788	7.005493	7.598786	7.898309	7.415124	7.752704	7.499849	7.602958	7.630693	7.571453	7.457305	7.449488	7.220098	PA(18:3(6Z,9Z,12Z)/12:0)_RT1	INCHIKEY:KAWYVSLLASSVMH-DXVQNWCJSA-N	C 33H 59O 8P	614.4	9.69	0.22
NCGC00347773-02!1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol_RT1			4.821151				7.095446	5.726788	6.290166			5.566136							5.481881	5.61976	4.81878	4.295597			NCGC00347773-02!1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol_RT1	INCHIKEY:MAQMWSUGBCIGLJ-UHFFFAOYSA-N	C 15H 24O 6	300.2	12.9	0
Phenylethyl primeveroside_RT2	7.215864	7.05012	7.97846	7.135825	7.215035	7.26439	7.296504	7.497649	7.048125		7.166957		7.005251	7.916576	7.88948		7.165034	7.141346		7.891573	7.212742		6.881646	6.740097	Phenylethyl primeveroside_RT2	HMDB:HMDB41274	C 19H 28O 10	416.2	7.62	0.16
Cluster of Chlorpromazine-N-oxide_RT1	7.642474	7.781991	7.829723	7.832967	8.036752	7.947245	7.999129	8.21862	8.028695	8.27961	8.253455	8.183947	8.056615	8.194614	8.32493	7.989188	8.367453	8.257094	8.107048	8.480963	8.336676	8.127795	8.19353	8.021745	Cluster of Chlorpromazine-N-oxide_RT1	HMDB:HMDB60573	C 17H 19ClN 2OS	334.1	1.25	0
Chlorpromazine-N-oxide_RT1	7.604895	7.747982	7.678802	7.779681	7.883948	7.829331	7.898677	7.981286	7.886258	8.131642	7.960761	7.923456	7.734209	7.732947	8.033573	7.767149	8.076722	7.952099	7.782543	8.026679	8.125685	7.856725	7.873199	7.712193	Chlorpromazine-N-oxide_RT1	HMDB:HMDB60573	C 17H 19ClN 2OS	334.1	1.25	0.07
Penicillin G_RT1	6.560986	6.65891	7.317406	6.984242	7.510445	7.33015	7.319711	7.847331	7.475259	7.69191	7.946451	7.839973	7.779963	8.011106	7.978101	7.591531	8.077585	7.985718	7.835336	8.309646	7.927075	7.803833	7.917359	7.730209	Penicillin G_RT1	HMDB:HMDB15186	C 16H 18N 2O 4S	334.1	1.33	0
Sophoracoumestan A	7.604895	7.747982	7.670215	7.766622	7.88331	7.827204	7.897191	7.978051	7.886258	8.130873	7.95832	7.921994	7.261636	7.470189	7.255644	7.767149	8.054966	7.924237	7.774576	7.994133	8.12243	7.848547	7.86613	7.711008	Sophoracoumestan A	INCHIKEY:JOMJKDWBAPDZIF-UHFFFAOYSA-N	C 20H 14O 5	334.1	1.16	0
Glutathione episulfonium ion_RT1	6.560986	6.65891	7.083795	6.895423	7.130656	7.323399	7.314046	7.822868	7.475259	7.740105	7.897228	7.68406	7.775958	8.010585	8.014008	7.591531	8.055874	7.959994	7.828289	8.284547	7.921921	7.794585	7.910979	7.729073	Glutathione episulfonium ion_RT1	HMDB:HMDB60479	C 12H 20N 3O 6S	334.1	1.32	0
Italipyrone_RT2	7.699372	7.646418	7.955086	7.613851	7.757504	7.591543	7.794726	7.863255	7.650609	7.923467	7.968162	7.929725	7.485944	7.542808	7.802943	7.517644	7.468661	7.477743	7.640719	7.632523	7.582959	7.925825	7.444362	7.973634	Italipyrone_RT2	HMDB:HMDB41307	C 22H 24O 7	400.2	8.1	0.04
Mulberroside F	6.865337	6.851414	6.98802	7.011284		7.259077							6.693489	6.734297	6.836695	6.835284	7.160655	6.98762							Mulberroside F	HMDB:HMDB40126	C 26H 30O 14	566.2	8.93	0
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one_RT1	6.86658	6.207792	6.743534	6.948524	6.847503	4.959202	7.373572	7.386481	7.247026	7.286995	6.733264	7.044434		6.975431		6.772544	7.097806	7.007139	7.230258	7.083442	7.107976	7.347451	7.540278	7.391723	2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one_RT1	HMDB:HMDB35177	C 9H 13NO 4	199.1	2.75	0.03
Cluster of 1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT3	6.138255	6.995505	7.151246	6.944362	6.799971	6.14453	6.06355			4.474666			7.143178	7.007031	7.248941	7.353493	5.261033	5.796252	6.681941		6.564383	5.563347	5.925075	5.47665	Cluster of 1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT3	INCHIKEY:RNZKRCZDBYPIQC-NVWJBPRBSA-N	C 43H 72NO 7P	745.5	14.21	0.01
1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT3	6.138255	6.995505	7.151246	6.944362	6.799971	6.14453	6.06355			4.474666			7.143178	7.007031	7.248941	7.353493	5.261033	5.796252	6.681941		6.564383	5.563347	5.925075	5.47665	1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT3	INCHIKEY:RNZKRCZDBYPIQC-NVWJBPRBSA-N	C 43H 72NO 7P	745.5	14.21	0.01
PS(P-20:0/14:1(9Z))_RT1					6.799971	6.119587										6.781731		5.796252							PS(P-20:0/14:1(9Z))_RT1	INCHIKEY:GXFCFPKSRFBMCJ-SKUOEUMTSA-N	C 40H 76NO 9P	745.5	14.4	0.11
MG(0:0/16:1(9Z)/0:0)_RT6	6.874974			7.017121		7.355711		7.111629		7.723952			7.663425	6.247322				7.63066		7.184762					MG(0:0/16:1(9Z)/0:0)_RT6	HMDB:HMDB11534	C 19H 36O 4	328.3	14.33	0.93
17beta,21beta-epoxy-16alpha-ethoxyhopan-3beta-ol			6.473744	6.522489	6.532824		7.22951						7.755829	7.197907	7.579248	7.378218	6.721303	6.993922	4.172726	6.915549	7.334196				17beta,21beta-epoxy-16alpha-ethoxyhopan-3beta-ol	INCHIKEY:VXGFTFVZVXNHMW-YXSZZDAOSA-N	C 32H 54O 3	486.4	12.83	0.01
Dihydromorphine-3-glucuronide_RT1	7.768125	7.662392	8.0496	7.567221	7.660769	7.722295	7.0294			8.156037		8.189622	7.384136	8.064853	7.874545	7.811702	7.665021	7.881429	7.708261	8.146692			7.487729	7.101599	Dihydromorphine-3-glucuronide_RT1	HMDB:HMDB60821	C 23H 29NO 9	463.2	6.53	0.12
3-O-Caffeoylshikimic acid_RT16				5.421895	5.410315		7.02503	6.999604	6.739993	6.812087	7.284781	6.993827	5.437954				5.11561		6.517141	6.813454	6.655973	5.900548	5.972721	6.618464	3-O-Caffeoylshikimic acid_RT16	HMDB:HMDB30654	C 16H 16O 8	336.1	20.74	0
3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol_RT2				5.466491	5.063295		7.850065	7.1955	5.665643	6.162163		5.959836	7.091898	7.531464	7.973125		5.224272		6.075783	5.84628	6.451439	5.016306	5.337715	5.301938	3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol_RT2	INCHIKEY:WLKLMRNAKWFHRC-BKAIPPKLSA-N	C 34H 56O 9	608.4	11.71	0
PC(13:0/0:0)_RT2	7.739348	7.378823		7.520334		7.651542	7.943229			7.757927	7.416305		7.734272	7.825861			8.156323	7.672745			7.806349			7.864547	PC(13:0/0:0)_RT2	INCHIKEY:WNRCJJWBAXNAPE-HXUWFJFHSA-N	C 21H 44NO 7P	453.3	10.41	0.98
S-Propyl 1-propanesulfinothioate_RT1	8.368871	8.446796	8.947677	8.615606	8.940549	8.253704	8.951303	9.033851	8.739513	9.091481	8.026803	7.694849	8.881981	7.967089	8.367828	8.275264	8.963957	8.880842	9.074527	9.095718	9.081409	9.099928	8.92659	7.804499	S-Propyl 1-propanesulfinothioate_RT1	HMDB:HMDB34394	C 6H 14OS 2	166	1.43	0.47
3-O-Caffeoylshikimic acid_RT3	7.759005	8.434635			8.461664	8.069289	9.585765	9.680031	9.095331	9.309469	9.539614	9.182108	8.417828	7.609781	8.157077				9.351383	9.593289	9.376709	8.010635	8.682274	8.966802	3-O-Caffeoylshikimic acid_RT3	HMDB:HMDB30654	C 16H 16O 8	336.1	2.78	0
4,5-(methanoxyethano)isolongifol-4-ene_RT7			7.015671							7.212672			6.846565		6.987987				6.371482	7.256229		7.410325			4,5-(methanoxyethano)isolongifol-4-ene_RT7	INCHIKEY:OPHJYEFTOHTQHT-LWSHRDBSSA-N	C 18H 28O	260.2	10.91	0.67
Smilagenone_RT6							9.268756				8.960373	9.240309		7.921952								9.322451	9.176554	9.226528	Smilagenone_RT6	HMDB:HMDB36941	C 27H 42O 3	414.3	12.77	0
20:4(5Z,13Z,16Z,19Z)_RT3			7.054601	6.799245	6.707606	6.579929									6.822557			6.833585							20:4(5Z,13Z,16Z,19Z)_RT3	INCHIKEY:GQFGEDPYHNAYRX-RWDPQMMFSA-N	C 20H 32O 2	304.2	11.35	0.26
N-oleoyl asparagine_RT3									7.781401						8.612485										N-oleoyl asparagine_RT3	INCHIKEY:MZSJQKKCFOSWBW-VJIACCKLSA-N	C 22H 40N 2O 4	396.3	10.74	0.51
Isovalerylglucuronide_RT3			7.56984		8.299081				7.663912		7.870449			7.673163	7.978846	7.429822	8.08183	8.011068	7.761433	7.901796	8.100849	7.76723	8.055181		Isovalerylglucuronide_RT3	HMDB:HMDB02091	C 11H 18O 8	278.1	9.89	0.47
10R-HpOME(11Z)_RT1	5.928474	5.988686	6.32768	6.057947	6.789994		4.809705						6.23028	7.27729	6.081906	6.425108		6.542091							10R-HpOME(11Z)_RT1	INCHIKEY:LKIRUSOJIKWGGD-IFCKCIONSA-N	C 18H 34O 4	314.2	7.6	0
2'-Hydroxy-2,3,4',6'-tetramethoxychalcone_RT2	7.189998		6.584332					7.306848	7.369877	7.645057	7.054483	7.82694							7.963835	7.082448	7.115376	7.213133	7.093359	7.038211	2'-Hydroxy-2,3,4',6'-tetramethoxychalcone_RT2	CASNO:610770-51-9	C 19H 20O 6	344.1	9.51	0
Neoacrimarine I	4.473248	5.529444	6.027201	5.345345	6.431228		6.989518	7.212698	7.116922	7.218754	7.346719	7.244589	7.630203	7.216051	7.277369	6.782911	5.806047	4.953079	7.038527	7.021738	7.363213	7.258016	7.656782	7.631952	Neoacrimarine I	HMDB:HMDB34788	C 29H 25NO 9	531.2	1.36	0
7-methoxy-dodec-4-enoic acid_RT3													6.875179						7.038583	7.974296	6.640622	6.898673	6.82741	7.239534	7-methoxy-dodec-4-enoic acid_RT3	INCHIKEY:KBMNVOKQUUZFOO-FNORWQNLSA-N	C 13H 24O 3	228.2	11	0
Cluster of PG(18:1(9Z)/18:1(11Z))_RT3	6.993437	6.697055	7.042867	7.765935	6.934087	7.052324								7.768302	8.038423	7.084202	6.742295	4.711298	7.10135	6.862604	6.706176	7.105565	5.128589		Cluster of PG(18:1(9Z)/18:1(11Z))_RT3	HMDB:HMDB10633	C 42H 79O 10P	774.5	16.24	0.01
PG(18:1(9Z)/18:1(11Z))_RT3	6.993437	6.697055	7.042867	7.765935	6.934087	7.052324								7.768302	8.038423	7.084202	6.742295	4.711298	7.10135	6.862604	6.706176	7.105565	5.128589		PG(18:1(9Z)/18:1(11Z))_RT3	HMDB:HMDB10633	C 42H 79O 10P	774.5	16.24	0.01
PA 42:7	6.993437	6.697055	7.042867	7.765935	6.934087	7.052324								7.768302	7.558983	7.084202	6.742295	4.711298	7.10135	6.862604	6.706176	7.105565	5.128589		PA 42:7	INCHIKEY:MITPIMOYXLJKBS-BCTYVTSENA-N	C 45H 75O 8P	774.5	16.35	0.01
Oleoside dimethyl ester_RT5	5.323881		6.971375	6.088881	6.715848	6.503505	7.385468	7.250349	7.196729	7.190031	7.110628	7.32816	6.677207			6.769775	6.662548		7.38292	7.232514	7.227436	7.249393	7.161641	7.183663	Oleoside dimethyl ester_RT5	HMDB:HMDB31350	C 18H 26O 11	418.1	12.12	0.01
CPA(16:0/0:0)_RT5	8.476816		8.349128	7.48559	7.97333				8.317675				8.35799	8.215872	8.054542										CPA(16:0/0:0)_RT5	HMDB:HMDB07003	C 19H 37O 6P	392.2	15.69	0.02
4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol_RT1	6.848619	6.817495	6.781557	6.746066	6.742867	6.762475	6.726882	6.815699	6.703716	6.810529	6.657788	6.553997	6.51902	6.648242	6.599505	6.83814	6.94099	6.958838	6.794892	6.848391	6.820885	6.836264	6.793471	6.642	4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol_RT1	INCHIKEY:MNZXVIWLGZEPEU-SJBKTWHCSA-N	C 22H 26O 6	386.2	12.58	0
N6-Carbamoyl-L-threonyladenosine_RT2										7.105049		7.375187		7.091935	6.717511	6.514398			7.697861	7.820191					N6-Carbamoyl-L-threonyladenosine_RT2	HMDB:HMDB41623	C 15H 20N 6O 8	412.1	6.47	0.05
Pregnanetriol_RT3			6.705602		6.641968				7.770138		6.701489			7.676493						7.245879					Pregnanetriol_RT3	HMDB:HMDB06070	C 21H 36O 3	336.3	12.18	0.81
N-Decanoylglycine_RT1	7.043718	6.914915	6.921929	7.03232	6.908662	6.805899	6.819441	6.882066	6.778944	6.855661		6.764103	6.732653	7.040859	7.497373	6.808713	7.517069	7.237054	7.063691	7.082356	6.859602	7.027415	6.842769	6.767018	N-Decanoylglycine_RT1	HMDB:HMDB13267	C 12H 23NO 3	229.2	6.5	0.22
5-O-Feruloylnigrumin	6.806372	6.526846	6.463264	6.767053	6.308464	5.888372							6.313643		6.757133	5.574502	5.300622	4.791434							5-O-Feruloylnigrumin	HMDB:HMDB38735	C 21H 25NO 10	451.1	7.1	0
17a,21-Dihydroxypreg-nenolone_RT14																							9.818963		17a,21-Dihydroxypreg-nenolone_RT14	HMDB:HMDB06762	C 21H 32O 4	348.2	25.87	0.47
3Z,6Z,9Z-Octadecatriene	6.150124	6.336256	5.948148	5.810723	6.027782	5.639573	6.306223	6.712801	6.487768	6.489428	5.322875	6.518399		6.559015	6.439545	5.731742	6.031248	6.214213	6.183084	5.524322	6.194334	6.486017	6.34016		3Z,6Z,9Z-Octadecatriene	INCHIKEY:WTEJQXMWOMOBHJ-SVNQLWEDSA-N	C 18H 32	248.3	17.5	0.85
3E-Tetradecenyl acetate_RT5			8.087061	7.844538	8.013469	7.923086			8.01432	7.937011	7.487924	7.641719	7.834044	8.059701	7.920479	8.13009	7.929986	8.029441	7.997288	7.662816	7.967372	7.690823	7.800685	7.797041	3E-Tetradecenyl acetate_RT5	INCHIKEY:YUOMITSDDKQODR-OUKQBFOZSA-N	C 16H 30O 2	254.2	15.42	0.17
trans-2-oleic acid_RT5								7.210578																	trans-2-oleic acid_RT5	INCHIKEY:LKOVPWSSZFDYPG-WUKNDPDISA-N	C 18H 34O 2	282.3	13.72	0.47
13Z-Hexadecen-11-ynal_RT2	8.58127	8.609423	8.666201	8.567288	8.611348					8.783196		7.709804				8.629938	8.662922								13Z-Hexadecen-11-ynal_RT2	INCHIKEY:JZWLAADUVSGHNW-ARJAWSKDSA-N	C 16H 26O	234.2	10.77	0.01
Kahweol_RT6	7.527292	7.793684	7.597772	7.238863	7.305743	7.081677	7.758867	8.03209	7.72045	7.855124	7.353334	7.611522	7.753805	7.637681	7.685719	7.539494	7.778143	7.858916	7.961553	8.007565	7.641473	7.726059	7.913187	7.824548	Kahweol_RT6	HMDB:HMDB35602	C 20H 26O 3	314.2	15.19	0
G1Cer 34:3	6.328448	6.428812	6.177981	4.835981	6.214307	6.140404	6.349345	7.207563	6.632927	6.294651		6.406117	6.0737	6.632472	6.519574	5.175235	6.779903	6.657527	6.951924	6.967543	7.002541	7.135384	7.388256	6.833561	G1Cer 34:3	INCHIKEY:HMMAEDNPBYGLDE-AWLGNDBONA-N	C 40H 73NO 8	695.5	17.54	0.09
Lycoperoside D_RT2	7.142231		7.985768	7.577009										7.84638		8.010859	7.867502	8.046954			8.235607				Lycoperoside D_RT2	HMDB:HMDB34484	C 39H 65NO 12	739.5	12.9	0.08
3-ketosphinganine_RT2	7.597549	7.314916		7.209374										6.818261			7.503905	7.41476	8.001186	7.658041		7.525081	7.003707		3-ketosphinganine_RT2	INCHIKEY:KBUNOSOGGAARKZ-KRWDZBQOSA-N	C 18H 37NO 2	299.3	11.94	0.21
PC(13:0/0:0)_RT1																8.498801	7.650309	7.154965					8.29656		PC(13:0/0:0)_RT1	INCHIKEY:WNRCJJWBAXNAPE-HXUWFJFHSA-N	C 21H 44NO 7P	453.3	10.38	0.07
Val-Trp_RT2	6.706262	6.391025	6.359657	6.530296	6.674765	6.502359				5.627993				6.415534	8.679496	6.758312	6.919835	7.040818	6.100226	6.192708	6.029224	5.615403			Val-Trp_RT2	CASNO:24587-37-9	C 16H 21N 3O 3	303.2	6.82	0.02
Labienoxime_RT2	6.042139	6.200197	6.209801	5.772099		6.192784	6.200679	5.914067	5.866967	5.806103	6.238157	5.718298	6.002559	6.649987	6.315178	6.080384	6.176059	6.281436		5.834709	6.127347	6.255394	5.950403	6.161829	Labienoxime_RT2	HMDB:HMDB36031	C 13H 23NO	209.2	11.93	0.2
6,8-Di-C-arabinopyranosyltricin_RT1	6.991204	7.068496	6.727496	6.743361	7.04181	6.902367	5.643029						6.20343	6.88017	7.150382	5.455572		6.270253	5.087951						6,8-Di-C-arabinopyranosyltricin_RT1	INCHIKEY:KITATWPNJIZETK-RIHOOVQTSA-N	C 27H 30O 15	594.2	2.99	0
3-Hydroxyhexadecanoylcarnitine_RT2	7.112024	7.187064	7.613761	6.62509		7.106889	7.138682	7.025682			7.144298	7.086429	6.566107		6.822357	7.328207	6.98133						6.836261		3-Hydroxyhexadecanoylcarnitine_RT2	HMDB:HMDB13336	C 23H 45NO 5	415.3	15.72	0.12
beta-Phellandrene_RT10			8.755456			8.494313					8.415642	8.562598				8.749418									beta-Phellandrene_RT10	HMDB:HMDB36081	C 10H 16	136.1	27.03	0.59
Diacetone-D-galacturonic acid_RT6	7.750645	7.725653	7.759174	7.566322		7.827304	7.478117	7.9531	7.437946		7.68534	7.401498	7.540298	7.441687	7.619677	7.588564	7.54492	7.596374	7.495387	7.584809	7.384026	7.524453	7.708103	7.619012	Diacetone-D-galacturonic acid_RT6	CASNO:25253-46-7	C 12H 18O 7	274.1	10.02	0.59
Heptyl ketone_RT4	8.133628	8.135434	8.055804	8.035158	7.992313	8.097791					6.993523		6.755043	7.835369	7.869531	8.009837		7.691566		6.202361					Heptyl ketone_RT4	HMDB:HMDB59813	C 15H 30O	226.2	10.75	0
Cluster of Dehydroisocoproporphyrinogen		5.820714	6.141673	6.119119	6.643933	6.044526	7.854619	7.994659	7.805678	7.672568	7.750704	7.441987			7.184055	7.117265	9.315607	7.230416	8.199444	7.910078	8.047136	7.921782	7.913391	7.482536	Cluster of Dehydroisocoproporphyrinogen	HMDB:HMDB02242	C 36H 36N 4O 8	652.3	7.11	0
Dehydroisocoproporphyrinogen		5.820714	6.141673	6.119119	6.643933	6.044526	7.854619	7.994659	7.805678	7.672568	7.750704	7.441987			7.184055	7.117265	6.835588	7.230416	8.199444	7.910078	8.047136	7.921782	7.913391	7.482536	Dehydroisocoproporphyrinogen	HMDB:HMDB02242	C 36H 36N 4O 8	652.3	7.11	0
(-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]		5.820714	6.141673	6.119119	6.643933	6.044526	7.845701	7.990863	7.803575	7.668385	7.747217	7.437342			7.184055	7.117265	9.315607	7.230416	8.184649	7.902893	8.042794	7.909748	7.909143	7.474647	(-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]	HMDB:HMDB32830	C 31H 40O 15	652.2	7.11	0
ent-16a-Hydroxy-17-acetoxy-19-kauranal_RT4											10.17945						10.4334								ent-16a-Hydroxy-17-acetoxy-19-kauranal_RT4	HMDB:HMDB41495	C 22H 34O 4	362.2	5.03	0.54
Ethylcinnamate_RT1	7.298335	7.171947	7.268165	7.320626	6.779926	7.239861							6.780594	5.697672	6.101619	6.954331	6.788644	6.468383							Ethylcinnamate_RT1	INCHIKEY:PPDRIRGALQZEPP-BQYQJAHWSA-M	C 11H 11O 2	175.1	8.47	0
9Z-Octadecene-12,14-diynoic acid_RT3	7.590875	7.286426		7.623821	7.833703					8.245283	7.872957	8.394382		7.801559		7.768334	8.031014	7.835417						7.883996	9Z-Octadecene-12,14-diynoic acid_RT3	INCHIKEY:FCCQJXSEMADYEB-KTKRTIGZSA-N	C 18H 26O 2	274.2	8.6	0
O-palmitoylcarnitine_RT6		6.730196	7.121457	6.809742	6.923173	6.807557			6.96063	7.049704			7.06139	7.476035		7.117237	7.155087				7.136037	7.066811	7.104046	6.884535	O-palmitoylcarnitine_RT6	INCHIKEY:XOMRRQXKHMYMOC-UHFFFAOYSA-N	C 23H 45NO 4	399.3	17.06	0.72
N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT1	7.161897	6.694635	6.948589	7.213004	7.022261	7.104702		4.814349	7.070458	5.822592			7.49985	7.652339	7.251082	6.80099	7.465505	7.234543	6.482741	6.877982	6.158104	6.895112	5.387335		N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT1	INCHIKEY:HVEFQBBVYPUGOM-DOFZRALJSA-N	C 24H 41NO 3	391.3	10.87	0
Ascorbyl stearate	7.60071	7.494485	7.538335				6.138761		7.081939				7.453619	8.346098	7.562909		7.372392	7.379577	6.666471	7.370593	7.284587	6.68934	6.249118	5.93111	Ascorbyl stearate	HMDB:HMDB38242	C 24H 42O 7	442.3	14.18	0
O-(13-carboxytridecanoyl)carnitine_RT7				7.656745			7.547874	8.318535		8.165656						8.150676		7.769206		7.682353			7.257452		O-(13-carboxytridecanoyl)carnitine_RT7	INCHIKEY:AHBCTRVDGQMKHC-UHFFFAOYSA-N	C 21H 39NO 6	401.3	15.3	0.46
Oleoside dimethyl ester_RT1							7.041061	7.102969	7.026219	7.304421		7.332442								7.373112	7.174361	6.545863	7.530818	7.011748	Oleoside dimethyl ester_RT1	HMDB:HMDB31350	C 18H 26O 11	418.1	6.39	0.01
(6E,8E)-4,6,8-Megastigmatriene_RT1	8.238498	8.061754		8.071592											8.319963										(6E,8E)-4,6,8-Megastigmatriene_RT1	HMDB:HMDB35180	C 13H 20	176.2	8.1	0.3
Cluster of Canrenone_RT1	8.818135	8.717248	9.054715	8.548607	9.10759	8.719812	8.647005	8.977706	8.783778	8.74847	8.579356	8.941377	8.413742	8.53892	8.847292	8.794371	8.744199	8.808762	8.921164	8.915767	8.941257	8.699473	8.775079	8.772561	Cluster of Canrenone_RT1	CASNO:976-71-6	C 22H 28O 3	340.2	10.88	0.49
Canrenone_RT1	8.818135	8.717248	9.054715	8.548607	9.10759	8.719812	8.647005	8.977706	8.783778	8.74847	8.579356	8.941377	8.413742	8.53892	8.847292	8.794371	8.744199	8.808762	8.921164	8.915767	8.941257	8.699473	8.775079	8.772561	Canrenone_RT1	CASNO:976-71-6	C 22H 28O 3	340.2	10.88	0.49
14,19-Dihydroaspidospermatine_RT1	8.818135	8.717248	9.054715	8.548607	9.10759	8.719812	8.647005	8.977706	8.783778	8.74847	8.579136	8.941377	8.413742	8.501574	8.847292	8.794371	8.744199	8.808762	8.921164	8.915767	8.941257	8.699473	8.714285	8.772484	14,19-Dihydroaspidospermatine_RT1	HMDB:HMDB30359	C 21H 28N 2O 2	340.2	11.03	0.44
1,3-Hexadecadien-1-ol_RT6	7.699587	7.619993	7.712723												7.736641				7.955125						1,3-Hexadecadien-1-ol_RT6	INCHIKEY:FHOAWAVPBZUXQB-ZBMVRHCNSA-N	C 16H 30O	238.2	22.9	0.08
SQDG 27:2_RT6	7.890205						5.132445	5.745231	6.224421				6.165245	6.922366		7.301355		7.381637	5.80001	6.146887	5.837601	5.442082	5.253558		SQDG 27:2_RT6	INCHIKEY:MAISDLNQWDZXGN-CYDWKHKCSA-N	C 36H 64O 12S	720.4	14.6	0.33
N-Desmethylverapamil_RT4	8.053937	8.083668	8.279469	8.141566	8.467965	8.549946	6.814118	6.993459	7.903834			6.396372		8.104889	7.65183	8.215056	8.305237	8.278287	7.428214	7.801929	7.869153	7.308037	7.11402	6.703871	N-Desmethylverapamil_RT4	CASNO:77326-93-3	C 26H 36N 2O 4	440.3	14.55	0
Scoparone_RT5						7.687314																			Scoparone_RT5	HMDB:HMDB30818	C 11H 10O 4	206.1	10.21	0.47
5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT12	5.51932	6.353922	6.194943	5.982991	6.66279	5.933646	7.663662	7.586078	7.639214	7.435827	6.87536	6.980585	7.144337	6.679502	7.11091	7.439911	6.507961	6.232585	7.184903	6.989687	7.065679	7.412638	7.36015	7.300478	5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT12	INCHIKEY:XLRBYZGRJYOZSC-UHFFFAOYSA-N	C 21H 16O 6	364.1	20.75	0
6,3',4'-Trihydroxy-4-methoxy-5-methylaurone_RT1	6.067805	5.063921	5.795449	6.516068	6.674623	6.431799								6.079477	6.234201	5.936521	6.647769	6.430604							6,3',4'-Trihydroxy-4-methoxy-5-methylaurone_RT1	INCHIKEY:APQPPUISLRYCEH-UHFFFAOYSA-N	C 17H 14O 6	314.1	8.54	0
N-(gamma-Glutamyl)ethanolamine_RT3			9.21953				9.300823		9.152249	7.722649	8.905371	8.975291	8.843517	8.934736		9.438146						9.260068			N-(gamma-Glutamyl)ethanolamine_RT3	HMDB:HMDB39222	C 7H 14N 2O 4	190.1	1.2	0.55
Alanyl-Hydroxyproline_RT1	6.799016	6.742806	7.787242	6.82103	6.87857	6.699788										6.744102									Alanyl-Hydroxyproline_RT1	HMDB:HMDB28688	C 8H 14N 2O 4	202.1	1.18	0.01
LY 171883_RT1	5.766733	6.983812	7.340562	7.002731	7.018055	6.963187		7.494558	7.105175	7.326636	7.031147	7.227924	6.460814		7.117921	7.477653	6.922842	7.033152	7.408926	7.406744	7.297084		6.908193	7.277824	LY 171883_RT1	INCHIKEY:MWYHLEQJTQJHSS-UHFFFAOYSA-N	C 16H 22N 4O 3	318.2	15.62	0.56
1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside_RT1			7.301406										5.041175	7.182726	7.375402										1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside_RT1	HMDB:HMDB34755	C 16H 22O 7	326.1	6.76	0.05
xi-Dihydro-5-octyl-2(3H)-furanone_RT10	9.006442	9.176602	9.244015	9.048879	9.169984	8.995831					9.097351		9.05584	9.027626	9.038036	9.133034		9.291964	9.422939	9.435654					xi-Dihydro-5-octyl-2(3H)-furanone_RT10	HMDB:HMDB31683	C 12H 22O 2	198.2	23.26	0.05
5'-Prenylhomoeriodictyol_RT4			7.44115		7.250566	7.304463		8.071686	7.892885	7.715527						7.373446				7.858616	8.06085		7.514273		5'-Prenylhomoeriodictyol_RT4	INCHIKEY:UQFQODVSORPELA-KRWDZBQOSA-N	C 21H 22O 6	370.1	11.25	0.32
3,4,9-Trihydroxypterocarpan_RT2	7.311067			7.343615		7.219247	5.905252	6.066693	5.680566		6.010371	5.500983	6.885881		7.391833	6.961794	6.77141	6.551253	5.610198	5.341799			4.605512		3,4,9-Trihydroxypterocarpan_RT2	HMDB:HMDB34002	C 15H 12O 5	272.1	6.86	0.27
Aquifoliunine EII_RT1							6.229424	6.12857	6.281363	6.250405	6.233211	6.645386							5.787508	6.555348	6.352932	4.885336	5.567005	5.374274	Aquifoliunine EII_RT1	HMDB:HMDB32859	C 34H 43NO 16	721.3	8.29	0
Agnuside_RT2							6.605693	6.750817	6.337268	5.920085	6.549673	6.262952							6.353844	6.551825	6.394773	6.246237	6.000034	6.312342	Agnuside_RT2	HMDB:HMDB36561	C 22H 26O 11	466.1	7.75	0
formyl 2,6,10-trimethyl-dodecanoate_RT7	7.823141	8.21107	8.181654	7.557905	7.657528	7.502351	8.618229	8.153042	7.99753	8.207454	7.829041	8.076702	7.93741	7.739424	7.865067	8.014112	7.80125	8.501675	7.911649	8.073658	8.729573	8.74167	8.647905	7.987343	formyl 2,6,10-trimethyl-dodecanoate_RT7	INCHIKEY:CYGVOXJONVUXQO-UHFFFAOYSA-N	C 16H 32O 2	256.2	16.16	0.06
(2E)-hexenedioylcarnitine_RT1	7.335569	7.131384	7.237287	7.573055	7.732712	6.855142	7.381652	7.28792	7.176355		7.113554	6.734736	6.85132	7.362495	7.041026	7.517344	7.413728	7.136229	7.545583	7.148597	6.966378	7.425239	6.871725	7.574237	(2E)-hexenedioylcarnitine_RT1	INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N	C 13H 21NO 6	287.1	7.38	0.27
Histidine_RT13	7.67555	7.844256	7.735551	8.494468	7.89851	7.876968	8.13178	8.55062	8.136309	8.52642	7.829354	8.301126	7.733554	8.00224	7.91938	7.948893	8.268419	8.23349	8.613615	8.186688	8.562553	8.451974	8.357554	7.949295	Histidine_RT13	INCHIKEY:HNDVDQJCIGZPNO-YFKPBYRVSA-N	C 6H 9N 3O 2	155.1	20.83	0.06
6,14-dimethyl-hexadecanoic acid_RT11	7.810061					6.745815				7.920485					7.877913							8.045216	7.951921		6,14-dimethyl-hexadecanoic acid_RT11	INCHIKEY:RYLGKLLOKWKKRY-UHFFFAOYSA-N	C 18H 36O 2	284.3	26.74	0.4
6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT7			6.969923	7.262258		7.257961	7.518738								6.90135	6.93868	6.733417		7.564149						6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT7	INCHIKEY:NABVFHUVYXEKSQ-NOJITZFGSA-N	C 11H 18O 8	278.1	12.14	0.68
3,4-Dihydroxymandelaldehyde_RT3		7.179482	6.927061									8.357844													3,4-Dihydroxymandelaldehyde_RT3	HMDB:HMDB06242	C 8H 8O 4	168	4.04	0.45
1-Hydroxyvitamin D3 3-D-glucopyranoside_RT3	8.437159	8.381179	8.752563	8.518517	8.195002	8.09165	8.318265							8.499244	8.057562	7.941496		8.112327			8.255434			8.128499	1-Hydroxyvitamin D3 3-D-glucopyranoside_RT3	INCHIKEY:HVQXEPIFQWOABC-IORSAUDJSA-N	C 33H 52O 8	576.4	9.62	0.04
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT6							7.757046																		1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT6	HMDB:HMDB29704	C 16H 24O	232.2	24.59	0.47
27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol	7.782218			7.911164		7.720242	7.755432		7.90805	7.099473	6.873382	6.799795		8.455338	8.333907		7.400167	7.33512	7.272856	6.903718	6.903408	7.033232	7.065057	7.127553	27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol	INCHIKEY:GWRUYSBVTMSIKL-OIOANXOXSA-N	C 27H 48O 9	516.3	13.3	0.73
Lactosamine_RT5			6.571837						6.851656		6.885783									7.255147	7.200829		7.004173		Lactosamine_RT5	HMDB:HMDB06591	C 12H 23NO 10	341.1	12.35	0.26
5,6,7,3',4'-Pentahydroxyisoflavone_RT2	6.989129	6.966166	7.079803	7.274888	7.146833	7.228725	6.747876	6.937264	6.757909	7.173847	6.914983	6.681126	6.706614	7.008773	6.991758	6.64108	6.618137	6.507799	6.602188	6.095551	4.746621				5,6,7,3',4'-Pentahydroxyisoflavone_RT2	HMDB:HMDB41687	C 15H 10O 7	302	6.63	0
19Z-docosenoic acid_RT2		6.190162	6.224302	6.479582	7.110168	5.768145	6.98758	6.745057	6.994968	5.245436			7.308715	7.533976	7.290202	7.05313	6.990175	6.59278	7.362996	7.123543	7.394828	7.259881	7.045582	7.052326	19Z-docosenoic acid_RT2	INCHIKEY:ZGJQAPUAARZOCF-ARJAWSKDSA-N	C 22H 42O 2	338.3	13.34	0
Propylene glycol alginate_RT2		7.377832	7.629174	7.729107	8.163735	7.852618	7.563233	7.767926	7.53323	8.210269	7.419679	7.619599	7.728932		7.638022	7.166531	7.640775	7.604527		6.970203	7.90111	7.338224	7.732551	7.863971	Propylene glycol alginate_RT2	HMDB:HMDB39860	C 17H 28O 13	440.2	9.79	0.38
3-hydroxyarachidonoylcarnitine_RT1																4.652452		6.276863							3-hydroxyarachidonoylcarnitine_RT1	INCHIKEY:OWZBCUNEIOMYKW-SNPVRQPZSA-N	C 27H 45NO 5	463.3	9.01	0.22
(22Z)-1beta-hydroxy-22,23-didehydrovitamin D3 / (22Z)-1beta-hydroxy-22,23-didehydrocholecalciferol_RT1	6.278662	6.320232	6.485918	6.445778	6.566006	6.460927	6.857306	6.897447	6.768992	6.879507	6.780388	7.195892	6.579171	6.922505	7.0661	6.670954	6.682663	6.611596	7.045415	7.299852	7.439601	7.141316	6.988137	6.830659	(22Z)-1beta-hydroxy-22,23-didehydrovitamin D3 / (22Z)-1beta-hydroxy-22,23-didehydrocholecalciferol_RT1	INCHIKEY:ZSUIJCISCOHNAH-TYPXUNACSA-N	C 27H 42O 2	398.3	9.64	0
7-methyl-6E-hexadecenoic acid_RT8	5.540588	6.040452	7.089783	6.73366	6.750104		7.271766	7.340912	7.280395	7.157568	6.608463	7.102637	7.174446	7.240984	7.060698	7.105752	6.72701	7.006709	7.277296	7.249136	7.210256	7.222963	6.925138	7.110285	7-methyl-6E-hexadecenoic acid_RT8	INCHIKEY:DINXWFVSXJCVPK-JQIJEIRASA-N	C 17H 32O 2	268.2	15.89	0.04
1-Heptanamine_RT1	8.104609	8.165688		8.079077	8.151039	7.920482	8.154041	8.198202	8.140619	8.315143	8.03228	8.141195	8.003866	8.090034	8.155003	8.098602	8.366734	8.275078	8.301071	8.363399	8.248385	8.253131	8.171155	8.111326	1-Heptanamine_RT1	CASNO:111-68-2	C 7H 17N	115.1	14.92	0.15
Catalpic acid_RT6		8.057266	9.138812		9.199506	8.566488		8.763561	8.498335	9.061362	8.418509		7.686439	8.457676	8.194561	8.23849	9.125924	8.634639	8.94659	8.828967	8.859309	8.774777	8.635674		Catalpic acid_RT6	INCHIKEY:CUXYLFPMQMFGPL-WJTNUVGISA-N	C 18H 30O 2	278.2	11.01	0.87
karalicin_RT1	6.732939	7.198283	7.013328	7.344818	7.165624	7.412348	7.183745	7.387126	7.240768	6.822071	6.935803	7.039966	7.249462	6.916018	6.898602	7.311347	7.180955		7.164514	7.083768	7.189641	6.949616	7.283553	7.279935	karalicin_RT1	INCHIKEY:JATBUOZGJQJSGA-UHFFFAOYSA-N	C 14H 20O 6	284.1	7.67	0.34
C14 sphingosine_RT4		7.023414			7.155049		6.744463	7.490067	6.684621	7.149273	7.107677					7.000038			7.164554		6.89234	7.322539	7.067614	6.984156	C14 sphingosine_RT4	INCHIKEY:VDRZDTXJMRRVMF-NXFSIWHZSA-N	C 14H 29NO 2	243.2	11.88	0.29
(4E,6E,d14:2) sphingosine_RT2	7.19597	7.096626	7.099383	7.096462	7.03597	6.922873	6.875859	6.806801	6.728897	7.066103	6.751699	6.834191	6.642139	6.983211	7.08512	7.047398	7.332178	7.213172	7.103089	7.215149	7.166783	7.155252	6.994182	6.90912	(4E,6E,d14:2) sphingosine_RT2	INCHIKEY:UWJZVNRNKDOZCA-LNFMSFKKSA-N	C 14H 27NO 2	241.2	12.27	0.02
Moracin J_RT4		7.427843		7.308238	7.524972		6.926369	6.801706						7.458477	7.211611		7.086767	6.740776							Moracin J_RT4	HMDB:HMDB33308	C 15H 12O 5	272.1	7.62	0.24
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE_RT3	8.124444	8.06606	8.203739	8.012322						8.399571			7.706863	8.123772	8.248496	8.041364	8.406103	8.401616	8.592653	8.475471		8.473774	8.412192		NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE_RT3	INCHIKEY:MXNRLFUSFKVQSK-UHFFFAOYSA-N	C 9H 20N 2O 2	188.2	2.62	0.18
12S-HOME(10E)_RT12	8.345408	7.853106	8.079456			8.428555	8.377847		8.397799		7.476835								8.393855	7.991227				7.787071	12S-HOME(10E)_RT12	INCHIKEY:KQSRBPJISPYLOS-VMEIHUARSA-N	C 18H 34O 3	298.3	16.37	0.11
6-hydroxysphingosine_RT3		8.023577			7.250766			7.17068		8.266886			8.19452	8.12558	6.85834		8.740405	8.437607	8.364874			8.237793			6-hydroxysphingosine_RT3	INCHIKEY:LUZYTSCABOWJAC-HLJNGVMWSA-N	C 18H 37NO 3	315.3	11.4	0.69
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone_RT4						7.443305	7.101698	7.568064		7.994964		6.52058		7.507536	7.075174			7.680636		7.854606		8.013306		7.510215	1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone_RT4	HMDB:HMDB32589	C 13H 16O 3	220.1	14.32	0.85
N-palmitoyl threonine_RT3	7.771882	7.275738	6.917816			7.052134	7.194878	6.815277	7.084717					7.413818	6.921398	7.31211	7.747597	7.664693	7.11306		7.599772	6.477085			N-palmitoyl threonine_RT3	INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N	C 20H 39NO 4	357.3	10.95	0.01
Smilanippin A_RT1	7.065507	6.987526		6.938908	6.794747	6.851492		6.782981		6.894366	6.917833	7.241632	6.616699			7.003635	6.857541	6.842407	6.947579	7.692766	7.306029	7.29566	7.056746	7.054098	Smilanippin A_RT1	HMDB:HMDB41354	C 39H 64O 12	724.4	9.76	0
Cystophorene_RT2		7.786242		7.662364	7.600973	7.699354	7.80067	7.829854	7.699241		7.611579	7.694437	7.616709	7.733175	7.856228	7.673789	8.035031	8.051245	8.081972		7.860866	7.971047	7.920618	7.754007	Cystophorene_RT2	HMDB:HMDB30944	C 11H 18	150.1	8.96	0.19
NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT2	7.191311	6.65193	6.884102	7.421216	7.473048	7.045335		6.809347	6.582302	7.357362	6.660688			7.12797	7.457878	6.531676	7.254118	7.52116			6.83938			6.77307	NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT2	INCHIKEY:YTCVPMVUPQABQB-UHFFFAOYSA-N	C 12H 16O 7	272.1	9.89	0.16
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran_RT3	6.434388	6.575119			6.438225	6.276978	5.082059	8.229815	7.150147	7.217004	6.775061	5.819938	6.637051	6.759223	6.730778		7.115789	7.214345	6.760477	7.207989	7.013907	6.523605	6.962318	8.122091	2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran_RT3	HMDB:HMDB40928	C 21H 30O 3	330.2	13.66	0.63
15-Octadecene-9,11,13-triynoic acid_RT2	7.373017	7.778557	7.819916	7.466745		6.971159		7.878824		7.963929	7.573974		7.212081	7.60293			7.855274	7.84677				7.867541	7.846479		15-Octadecene-9,11,13-triynoic acid_RT2	HMDB:HMDB32673	C 18H 22O 2	270.2	16.14	0.44
MG(18:3(9Z,12Z,15Z)/0:0/0:0)_RT9		8.273365	8.71582		8.553246		8.340447	8.183729	8.640937	8.642989	8.008859	8.320394	8.5764	8.595447	8.886605	8.654594				8.782322		8.713937	8.293447	8.136296	MG(18:3(9Z,12Z,15Z)/0:0/0:0)_RT9	HMDB:HMDB11570	C 21H 36O 4	352.3	12.96	0.52
G1Cer 28:1_RT1		6.022789	6.192867	5.830154	5.842978	6.35577	5.750108		6.271092			5.627897			5.553163	6.438991			6.547747			6.340759	6.875868		G1Cer 28:1_RT1	INCHIKEY:FJTVYESVJVMALL-RGONQNGCNA-N	C 34H 65NO 8	615.5	11.13	0.61
17-hydroxy stearic acid_RT6			7.397855	6.902046		5.767747	7.70153	7.96634	7.837645	7.595155	7.090628	7.368212				6.758247		7.447176		7.716229	7.977396		7.77515		17-hydroxy stearic acid_RT6	INCHIKEY:CKGPXFKOAGKQDN-UHFFFAOYSA-N	C 18H 36O 3	300.3	17.47	0.09
6-Prenylisocaviunin_RT1	6.460236	6.607916	6.260653	5.612521	6.933805	7.151295	6.567775	6.816044	6.623872	7.087497	6.719265	7.055408	5.649622	6.74069	6.492321	6.768006	6.139123	5.866823	7.186766	6.54991	6.847883	6.778514	6.51647	5.581332	6-Prenylisocaviunin_RT1	INCHIKEY:PIYOXJNPMRGPBI-UHFFFAOYSA-N	C 24H 26O 8	442.2	10.43	0.5
3-oxo-nonanoic acid_RT8									8.885984		9.060809					7.785694									3-oxo-nonanoic acid_RT8	INCHIKEY:KWMWMKVIKIREFA-UHFFFAOYSA-N	C 9H 16O 3	172.1	15.75	0.6
lysoDGTS 16:0	6.493477	6.99583	7.682747	6.611034			6.809201	7.255766	7.375679					6.826779	6.96922				7.467458	7.130607	7.791084				lysoDGTS 16:0	INCHIKEY:OLQBJTALXNGBNR-UHFFFAOYNA-N	C 26H 51NO 6	473.4	13.55	0
15S-HETrE_RT2		7.88577	7.955159	7.812294	7.691173	7.728212		8.517219		7.180702		7.236439		7.235879	7.593161		8.609962	7.521642		8.648504	8.654894	6.937389	8.532864	6.951966	15S-HETrE_RT2	INCHIKEY:IUKXMNDGTWTNTP-OAHXIXLCSA-N	C 20H 34O 3	322.3	10.41	0.85
5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside_RT1			6.898335		7.319893				7.027744					7.251497	7.32162		7.327488								5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside_RT1	HMDB:HMDB34812	C 28H 34O 12	562.2	7.97	0.44
5,6-Dihydroxy-7,8,4'-trimethoxyflavanone_RT3	5.999077	8.759507	6.316292	5.496246	6.43913	6.239172								5.879247	6.708232	5.753148	5.363761	6.255159	5.067161	4.839707	5.39225	4.861066			5,6-Dihydroxy-7,8,4'-trimethoxyflavanone_RT3	INCHIKEY:XEIQAZDFOBLNSU-UHFFFAOYSA-N	C 18H 18O 7	346.1	10.91	0.01
Terniflorin_RT9										8.142138						8.375379									Terniflorin_RT9	HMDB:HMDB37347	C 30H 26O 12	578.1	15.57	0.54
24,25-Dihydroxyvitamin D_RT2	6.932351	6.929796	6.903424	7.220532		6.883846	7.282718			7.117591	6.843863		7.075133	6.960801			6.951132		7.242015	7.853528					24,25-Dihydroxyvitamin D_RT2	HMDB:HMDB00430	C 27H 44O 3	416.3	10.95	0.49
PS(17:1(9Z)/0:0)_RT3		7.113431	7.070131				6.474921	6.717139	5.307683	5.415591	7.190687	5.459988	7.044248				5.246909		5.794948	6.751657		6.487	6.251626	5.970565	PS(17:1(9Z)/0:0)_RT3	INCHIKEY:HMEVUVNQDXCEJS-JLHSHEGMSA-N	C 23H 44NO 9P	509.3	12.33	0.33
2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, (E)-_RT7						7.986652	6.786798	6.780035	5.645638	6.619621	6.617911	7.055847							6.973679	6.825877	6.772632		6.431583	6.884642	2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, (E)-_RT7	CASNO:16909-09-4	C 11H 12O 4	208.1	11.04	0.04
5,7,8-Trihydroxyflavone 7-galactoside_RT10		7.567393				7.723854										7.831348									5,7,8-Trihydroxyflavone 7-galactoside_RT10	INCHIKEY:ULDCQOGUZAZBFB-VZGDDYOSSA-N	C 21H 20O 10	432.1	14.27	0.64
Halaminol A_RT4	7.453998		7.718531			7.101602				7.927229	7.849342	8.102907		7.340621	7.179965	7.212249	7.814156		7.935835	8.164274	7.911833	7.775654	8.01374	7.860648	Halaminol A_RT4	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	15.81	0
18-bromo-9E,17E-octadecadien-5,7,15-triynoic acid_RT3							7.132801	6.736685	7.018561	7.996735	7.44432	7.769142				6.712142									18-bromo-9E,17E-octadecadien-5,7,15-triynoic acid_RT3	INCHIKEY:FBQBLKRYQBDOAU-UUUWWEMDSA-N	C 18H 19BrO 2	346.1	7.5	0
7E,9E,11-Dodecatrienyl acetate_RT4	8.080509	8.071911							8.076659			8.076424	6.704546				8.390512						8.209526		7E,9E,11-Dodecatrienyl acetate_RT4	INCHIKEY:MJZHEIHTZZJYOP-YTXTXJHMSA-N	C 14H 22O 2	222.2	9.47	0.68
Tetradecanal_RT2							7.955076		7.605736										8.079362		8.031641				Tetradecanal_RT2	HMDB:HMDB34283	C 14H 28O	212.2	1.9	0.03
5-(1-hydroxypropan-2-yl)isolongifol-4-ene_RT9							7.191877	7.059588	7.245252					7.628045	6.916225	7.640105								6.656172	5-(1-hydroxypropan-2-yl)isolongifol-4-ene_RT9	INCHIKEY:LJYDKYKZGGROIV-BGSKQBQJSA-N	C 18H 30O	262.2	13.27	0.06
2,3,5-Tri-O-benzoyl-D-xylitol_RT3	5.606733			4.825918			7.548398	7.09838	7.5132	7.696799		8.528779		4.263123	4.218588		6.235461	6.583669	7.564285		7.616297		7.764329	6.944073	2,3,5-Tri-O-benzoyl-D-xylitol_RT3	CASNO:200807-22-3	C 26H 24O 8	464.1	11.32	0.11
(R)-Heraclenol 2'-(3-methylbutanoate)_RT3	7.217933	7.880137			7.156157	7.481363					7.578497	7.905369	7.076906			7.390233	7.267622		7.719263	7.393166		7.625641			(R)-Heraclenol 2'-(3-methylbutanoate)_RT3	HMDB:HMDB39059	C 21H 24O 7	388.2	9.92	0.58
Japonicumins A_RT2		6.975903		7.814476	7.395709	7.672877		5.666463	6.853262	6.371571				7.985716	8.419511	8.487562	7.815764	8.408375	6.755926				4.607664		Japonicumins A_RT2	INCHIKEY:IBNJDPMGYWBTDV-IOSCOXFYSA-N	C 31H 50O 3	470.4	11.73	0.02
Cluster of Hericenone E_RT1	7.099122	6.718984	6.687388	7.381602	6.731437	7.10548	6.985451	6.240493	5.13975	5.611068			6.23054	6.836584	6.282372	6.84781	7.052551	7.334625		5.13258	6.04556				Cluster of Hericenone E_RT1	HMDB:HMDB39140	C 37H 54O 6	594.4	10.61	0
Hericenone E_RT1	7.099122	6.718984	6.687388	7.381602	6.731437	7.10548	6.985451	6.240493	5.13975	5.611068			6.23054	6.836584	6.282372	6.84781	7.052551	7.334625		5.13258	6.04556				Hericenone E_RT1	HMDB:HMDB39140	C 37H 54O 6	594.4	10.61	0
7,8-Didehydroastaxanthin							6.985451	6.240493		5.231083			6.23054	6.836584	6.242783					3.818238	5.298958				7,8-Didehydroastaxanthin	INCHIKEY:BZQRJBLJDFPOBX-AKKQMVQHSA-N	C 40H 50O 4	594.4	10.67	0
Procyanidin B3_RT4				7.289118											7.704795										Procyanidin B3_RT4	HMDB:HMDB33974	C 30H 26O 12	578.1	9.59	0.53
Chlorogenoquinone_RT3									6.033815		7.817959	7.328543							6.959637	7.316608	6.97728			7.06088	Chlorogenoquinone_RT3	HMDB:HMDB29383	C 16H 16O 9	352.1	4.03	0.01
Patulin_RT1	7.037555	7.732514	7.910923	6.541928	6.609618	6.755984	5.069066	5.620123	5.967201	6.15686	5.112209	6.777023	5.895212	6.482916	7.013234	6.971998	7.147696	6.466367	7.908117	8.004721	7.845483	7.353826	6.814922	6.63765	Patulin_RT1	HMDB:HMDB34299	C 7H 6O 4	154	1.16	0
1alpha,25-Dihydroxy-previtamin D3_RT7																					4.478281		7.290635		1alpha,25-Dihydroxy-previtamin D3_RT7	INCHIKEY:DOIZGAFWGREMOD-BJGFKTPISA-N	C 27H 44O 3	416.3	19.12	0.48
Penaresidin A_RT5	5.038337	4.804722		6.10572	6.176463	4.890547	6.927072	7.130327	6.726722	6.877851		6.032895			5.574635		6.504375	6.173706	5.875243	5.522447	6.141548	6.286602	6.631178	5.982588	Penaresidin A_RT5	INCHIKEY:VVMSPNITCDMCDP-IQYADAHOSA-N	C 19H 39NO 3	329.3	20.75	0.03
1-Hydroxyvitamin D3 3-D-glucopyranoside_RT2		8.021381				8.216192		8.303898	7.989626		8.144739		8.355211			8.34294	8.447845		8.018661	8.141836			8.132339		1-Hydroxyvitamin D3 3-D-glucopyranoside_RT2	INCHIKEY:HVQXEPIFQWOABC-IORSAUDJSA-N	C 33H 52O 8	576.4	9.53	0.86
10-hydroxy-8E-Decene-2,4,6-triynoic acid_RT8	8.82224	8.900173																							10-hydroxy-8E-Decene-2,4,6-triynoic acid_RT8	INCHIKEY:XHUBNORIRAJQLO-UHFFFAOYSA-N	C 10H 8O 3	176	25.54	0.01
Stearoyl-EA_RT2	6.913555	7.013092	6.769919	6.908037	6.527965	5.930577	6.784716	6.906445	6.577711	7.039093	6.25625	6.919733	6.84935	7.153515	6.86766	6.811034	7.042552	6.918484	7.3026		7.272549	7.117251	7.20953	7.167688	Stearoyl-EA_RT2	INCHIKEY:OTGQIQQTPXJQRG-UHFFFAOYSA-N	C 20H 41NO 2	327.3	16.46	0.65
3,4-Methylenedioxybenzoic acid_RT7	6.851997	6.668308	7.461896	7.031303	6.79961		7.490544	7.338858	7.623736	6.994909	7.561112	6.585118	8.363837	7.305316	7.092486	7.343792	7.667194	7.740801	7.310037	7.561324	7.349289	7.032876	6.65133	7.672889	3,4-Methylenedioxybenzoic acid_RT7	HMDB:HMDB32613	C 8H 6O 4	166	8.76	0.15
3-Hexenedioic acid_RT4	7.368531			7.379177	7.408229				7.626337		7.582394		7.660779		7.529893	7.066692	8.134445		7.390069		8.291705				3-Hexenedioic acid_RT4	HMDB:HMDB00393	C 6H 8O 4	144	9.89	0.73
10-hydroxy-16-oxo-hexadecanoic acid_RT2	7.501242	7.333705	7.285599											7.405917					6.903833	7.411311					10-hydroxy-16-oxo-hexadecanoic acid_RT2	INCHIKEY:VGISDMZERQFDDQ-UHFFFAOYSA-N	C 16H 30O 4	286.2	10.55	0
PGI3_RT5	7.640811		7.944549		7.381116	9.043251									7.271872	7.961464		7.576717							PGI3_RT5	INCHIKEY:NCYSTSFUYSFMEO-OBLTVXDOSA-N	C 20H 30O 5	350.2	12.39	0.23
DGDG 30:8_RT2	6.854208	6.466132	6.490445	6.654901	6.146384	6.51479	5.658591	5.675568	5.544235	5.22908	5.159291		6.388325	6.609325	6.464801	6.366278	6.325775	6.480537	5.905384	6.075182	5.861578	5.62588	6.054718	5.4989	DGDG 30:8_RT2	INCHIKEY:CMCJJEOEFNZCJW-YMUFDKIWSA-N	C 45H 68O 15	848.5	9.92	0
G1Cer 31:2_RT1								5.718145		6.804393	6.906502	7.423091					4.225202		4.818695	6.494555	6.601007	6.843873	7.456882	6.348968	G1Cer 31:2_RT1	INCHIKEY:YMYIPVATCUBYBQ-CFEUFNTONA-N	C 37H 69NO 8	655.5	11.48	0
17-octadecenoic acid_RT7		8.796487	8.764696						9.299324				9.008434	8.905641											17-octadecenoic acid_RT7	INCHIKEY:CYSXFFUIJWHWRH-UHFFFAOYSA-N	C 18H 34O 2	282.3	16.29	0.26
Tyr-Pro-Lys_RT1	7.278374	7.273318	7.624906	7.376236	7.272484	7.079473							7.197331	6.123999	7.347535		5.89313	6.829103							Tyr-Pro-Lys_RT1	INCHIKEY:MNWINJDPGBNOED-UHFFFAOYSA-N	C 20H 30N 4O 5	406.2	6.43	0
p-Hydroxymandelic acid_RT9						7.050123			7.415219									7.647334	7.086825						p-Hydroxymandelic acid_RT9	HMDB:HMDB00822	C 8H 8O 4	168	13.1	0.7
Halaminol A_RT2																7.11129									Halaminol A_RT2	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	13.16	0.47
4E-Tridecenyl acetate_RT3							7.283849		7.26552												7.268346	6.720953	7.200126		4E-Tridecenyl acetate_RT3	INCHIKEY:DUCVQKMNGSZPAV-ZHACJKMWSA-N	C 15H 28O 2	240.2	14.75	0.14
5Z-undecenoic acid_RT4	7.234807		6.811243	7.359287	7.39309			8.177842					7.695442						8.671221	8.746879	8.186115		8.206635	8.17532	5Z-undecenoic acid_RT4	INCHIKEY:JFQMKACNTNIVEM-SREVYHEPSA-N	C 11H 20O 2	184.1	10.81	0.01
(R)-2-methoxyhexadecanoic acid_RT4	7.518124	7.880571	7.361193	7.599102		7.582839	7.537173	7.4979	7.561428		6.673176			7.446935		7.795145	7.632326	7.740311	7.595085	7.600941		7.664903	7.724885		(R)-2-methoxyhexadecanoic acid_RT4	INCHIKEY:YNBIUHDYZWCBSF-MRXNPFEDSA-N	C 17H 34O 3	286.3	11.44	0.1
NCGC00180117-02!4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol_RT3	7.332701			7.854868	7.901067	7.110248	8.210956	8.134573	7.872353	8.655262	8.089393		7.458531	8.157969	7.343417	7.313662	6.581875	6.578401	8.33148	8.035082	8.156456	8.21236	7.204233	7.326796	NCGC00180117-02!4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol_RT3	INCHIKEY:HGXBRUKMWQGOIE-AFHBHXEDSA-N	C 20H 22O 6	358.1	10.09	0.06
Phenethyl rutinoside	6.835359	6.903973	7.242065	7.106415	6.919847	7.075199	6.082945	4.845279	5.32818				5.974635	6.228527	6.772982	5.78704	6.487023	6.75861	5.635801	5.204394		5.002385			Phenethyl rutinoside	HMDB:HMDB32622	C 20H 30O 10	430.2	1.2	0
17-hydroxy-linolenic acid_RT13			7.686445			7.464726											7.659638								17-hydroxy-linolenic acid_RT13	INCHIKEY:NUDXOGPEQRPSKT-MVOZTAHOSA-N	C 18H 30O 3	294.2	13.78	0.65
6-Oxa-3,9-dithiaundecane-1,11-diol_RT6	5.961628	6.898767	6.907974	7.334243	6.971873	6.439608	7.881968	8.04055	7.582491	7.882185	7.964468	7.735394	5.089567	7.626593		7.527762	7.984396	7.808545	8.233091	7.902863	7.885573	8.140728		7.972871	6-Oxa-3,9-dithiaundecane-1,11-diol_RT6	CASNO:7426-02-0	C 8H 18O 3S 2	226.1	15.26	0.1
MG(16:0/0:0/0:0)_RT4	7.247802			7.466353						7.512277		7.227624		7.166296		7.756255	7.228652		7.284096	7.729726	7.397283				MG(16:0/0:0/0:0)_RT4	HMDB:HMDB11564	C 19H 38O 4	330.3	12.54	0.12
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid_RT3	8.446636						7.348141	7.24767			7.111197	7.335668	7.599617				7.908375	8.299673		7.508145					5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid_RT3	HMDB:HMDB30989	C 10H 16O 4	200.1	10.61	0.49
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,23-tetrol_RT2	7.796929	7.673657	7.892105	7.834997	7.681894	7.87662							7.648339	7.204941	7.458164	7.217339		7.503413							24-Nor-5beta-cholane-3alpha,7alpha,12alpha,23-tetrol_RT2	INCHIKEY:SLNNQUHVOGVMBG-ZTSBSJDLSA-N	C 23H 40O 4	380.3	10.6	0
11,14,17-eicosatrienoic acid_RT7	6.934815		7.068063	6.437988	6.603734	7.165471	7.16738	7.317855	7.159634	7.236044	6.91864	6.901053	5.917756	7.078989	7.360294		7.325788				8.20048	7.095923	6.97215	6.814552	11,14,17-eicosatrienoic acid_RT7	INCHIKEY:AHANXAKGNAKFSK-IUQGRGSQSA-N	C 20H 34O 2	306.3	16.4	0.77
5'-Methoxy-O-desmethylangolensin_RT1							6.690544	7.504897	7.060332	7.342624	7.029728	6.679727	6.814445	5.272697	5.248293		5.496939		7.165914	7.64501	6.78511	6.562531	6.557195	6.267081	5'-Methoxy-O-desmethylangolensin_RT1	HMDB:HMDB41686	C 16H 16O 5	288.1	8.83	0
Bupropion_RT1												6.277792												6.536978	Bupropion_RT1	CASNO:34911-55-2	C 13H 18ClNO	239.1	14.12	0.54
L-Palmitoylcarnitine_RT6	7.799219		8.383239	7.45823	7.924018	7.903061	7.855278	7.978065	7.933152	7.787523	7.321134	7.281069				8.159625	7.774997	7.658449	7.924898	7.467876	7.671005	7.551282	7.61216	7.476249	L-Palmitoylcarnitine_RT6	INCHIKEY:BCZXLGKYFZTAJX-GGYWPGCISA-N	C 21H 39NO 5	385.3	15.27	0.04
Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT2													7.672758					7.188498		7.907743			7.66713		Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT2	HMDB:HMDB41514	C 18H 26O 10	402.2	7.45	0.72
Cluster of Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT1	8.057327	8.077166	8.124051		8.119227	7.795681	8.46912	8.7421	8.437108	8.698974	8.62477	8.593684	8.483591	8.386144	8.450911	8.18193	8.309339	8.413617	8.629425	8.772342	8.671208	8.785128	8.701545	8.651284	Cluster of Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT1	INCHIKEY:FHBWUJAADRENKL-YYBMTHDGSA-N	C 25H 26O 12	518.1	1.28	0
Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT1	8.057327	8.077166	8.122956		8.11049	7.795681	8.445467	8.715952	8.425655	8.667854	8.614267	8.581235	8.476359	8.382086	8.448025	8.179875	8.301833	8.249804	8.614402	8.760637	8.663911	8.753948	8.683807	8.638471	Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT1	INCHIKEY:FHBWUJAADRENKL-YYBMTHDGSA-N	C 25H 26O 12	518.1	1.28	0
Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT2			5.525079		6.418453		7.193449	7.347575	6.852536	7.322822	7.003035	7.044834	6.701444		6.272013	5.855812	6.543178		7.160927	7.197062	6.892955	7.460195	7.303801	7.114774	Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT2	INCHIKEY:FHBWUJAADRENKL-YYBMTHDGSA-N	C 25H 26O 12	518.1	1.32	0
9R,10S-dihydroxy-stearic acid_RT2																				6.430799					9R,10S-dihydroxy-stearic acid_RT2	INCHIKEY:VACHUYIREGFMSP-DLBZAZTESA-N	C 18H 36O 4	316.3	9.78	0.47
Troleandomycin	5.612184	5.556118	5.96839	5.542145	5.310947	5.505966	6.606115	5.897789	6.710072	5.80618	6.386814	6.258848		5.151949	6.120946	5.501567	5.472104	4.968454			5.274983	6.456733	5.698959	5.422694	Troleandomycin	HMDB:HMDB15448	C 41H 67NO 15	813.5	10.12	0.01
4-hydroxy-8cis-sphingenine_RT4	8.334175		8.250394				8.389231		8.64847		8.087141							8.130661		8.282444			8.528504		4-hydroxy-8cis-sphingenine_RT4	INCHIKEY:CQKNELOTFUSOTP-OGAXSGQXSA-N	C 18H 37NO 3	315.3	11.43	0.4
Citpressine II	6.81502	6.900141	6.485827	6.979433	6.676596	6.454716	6.541869	5.518609	6.522801	6.448906		5.255269	5.498198	6.209231		6.560771	6.541659	5.592956	6.411811	6.120155					Citpressine II	HMDB:HMDB29324	C 17H 17NO 5	315.1	7.66	0.01
Cluster of Phenylethyl primeveroside_RT1	7.819896	7.70472	7.987209	6.851485	7.386523	6.82476	5.492669	7.388671		6.875307	4.97187	7.062946	6.731639	7.210063	8.479446	6.266452	5.811301	6.205062	6.97249	7.084655	5.239599	6.652704	5.065609		Cluster of Phenylethyl primeveroside_RT1	HMDB:HMDB41274	C 19H 28O 10	416.2	7.27	0.06
Phenylethyl primeveroside_RT1	7.819896	7.669007	7.984102	6.851485	7.350534	6.82476	5.492669	7.388671		6.875307	4.97187	7.062946	6.731639	7.210063	8.479446	6.266452	5.811301	6.205062	6.97249	7.084655	5.239599	6.652704	5.065609		Phenylethyl primeveroside_RT1	HMDB:HMDB41274	C 19H 28O 10	416.2	7.27	0.06
Munetone_RT2	7.118681	7.000952	7.006	6.851485	6.854935	6.82476	5.492669	5.547415			4.97187		6.309869	6.698928	6.486324	6.266452	5.811301	6.205062	4.672625		5.239599	4.342266	5.065609		Munetone_RT2	INCHIKEY:JANOATQYNVFIDV-UHFFFAOYSA-N	C 26H 24O 5	416.2	7.25	0
Calophyllolide_RT3		6.602036	5.840273		6.287035			7.382367		6.875307		7.062946	6.524981						6.970307	7.084655		6.650574			Calophyllolide_RT3	INCHIKEY:PMBLOLOJQZPEND-GIDUJCDVSA-N	C 26H 24O 5	416.2	7.25	0.64
8-Acetoxypinoresinol_RT2		6.602036	5.840273		6.287035																				8-Acetoxypinoresinol_RT2	HMDB:HMDB33280	C 22H 24O 8	416.1	7.2	0.25
12-hydroxy-10-octadecynoic acid_RT11									7.088565	6.903372		6.492524	7.032318						7.598789		7.636535			7.218284	12-hydroxy-10-octadecynoic acid_RT11	INCHIKEY:JPDJPWVEHMJDNA-UHFFFAOYSA-N	C 18H 32O 3	296.2	13.01	0.26
10-Hydroxy-2,8-decadiene-4,6-diynoic acid_RT10			8.975497				9.029436		8.928494			8.948249	8.711935									9.012455	9.018805		10-Hydroxy-2,8-decadiene-4,6-diynoic acid_RT10	HMDB:HMDB31054	C 10H 8O 3	176	26.26	0.28
Dukunolide A_RT1							6.031008	6.46441	6.142379	6.65132	6.163609	6.853864		5.757562	5.795347				6.826974	6.487947	6.455365	5.460558	5.661453	5.251134	Dukunolide A_RT1	HMDB:HMDB35683	C 26H 26O 9	482.2	11.12	0
Trovafloxacin_RT1	7.018921	6.96505		6.504026	7.128102	7.444362								7.105143	7.507734	6.973484	7.394567	7.410898							Trovafloxacin_RT1	HMDB:HMDB14823	C 20H 15F 3N 4O 3	416.1	6.69	0
Fasciculol E_RT2							7.082128	7.196529	6.866803	6.648712									7.295256	6.967384				6.706292	Fasciculol E_RT2	HMDB:HMDB35189	C 39H 65NO 11	723.5	14.42	0
(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT3								6.92828	7.34602	7.303821			7.150231	7.309084		7.293663	7.79471	6.997992	7.879136		7.385799	7.468379	7.094516	7.03194	(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT3	INCHIKEY:OCHZTELGZBWSJD-XHSDSOJGSA-N	C 16H 35NO 3	289.3	11	0.14
4-Hydroxy-6-pentacosanone_RT2	5.778487	7.385564	7.580492	7.542146	7.665073		8.027186	8.009663	7.76485	7.791664	7.067103	7.652364	7.937033	7.387656	7.744076	7.229543	7.360161		8.051457	8.005623	8.020206	8.001053	7.9904	7.994209	4-Hydroxy-6-pentacosanone_RT2	HMDB:HMDB35630	C 25H 50O 2	382.4	15.41	0.14
5-Acetylamino-6-formylamino-3-methyluracil_RT8	6.509864	6.784396	7.021107	7.155626	6.94453	6.80822	7.744829	7.514608	7.295665	7.436978	7.516211	7.248804	6.865585	7.240315	7.354697	7.305046	7.461115	7.47955	8.468326	7.540805	7.431455	7.753727	8.04518	7.667257	5-Acetylamino-6-formylamino-3-methyluracil_RT8	HMDB:HMDB11105	C 8H 10N 4O 4	226.1	20.8	0
Sarsasapogenin 3-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside]_RT2	6.141076		6.271733		6.066931	5.491302	6.214018	6.105588		4.428416			5.690431	6.356086	6.190427	6.074119	5.745256	5.330033	6.813403	6.636572	6.845003	7.212894	6.803211	6.386969	Sarsasapogenin 3-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside]_RT2	HMDB:HMDB34594	C 44H 72O 17	872.5	14.07	0.01
Yinyanghuo D_RT7								6.538565												5.892266				5.341889	Yinyanghuo D_RT7	INCHIKEY:PFQMUQWFRINBBG-UHFFFAOYSA-N	C 20H 18O 5	338.1	14.8	0.59
sn-3-O-(geranylgeranyl)glycerol 1-phosphate_RT1															5.979146						6.921405				sn-3-O-(geranylgeranyl)glycerol 1-phosphate_RT1	INCHIKEY:BJLPWUCPFAJINB-UAQSTNRTSA-N	C 23H 41O 6P	444.3	11.2	0.51
Calystegine C1_RT1	7.427851	7.422636	7.419846	7.386996	7.725141	7.37674	7.427586	6.806786	6.930895	7.062371	7.039636	6.951308	6.976876	7.206507	7.408467	7.526972	7.795989	7.271476	7.668293	7.251156	7.40035	7.057281	6.964733	6.850018	Calystegine C1_RT1	HMDB:HMDB31346	C 7H 13NO 5	191.1	1	0.01
(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT8		9.180407							9.193997	9.429508	9.065132	9.284527						9.214472			9.460094	9.422071		9.245737	(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT8	INCHIKEY:LZTXMVHOUSVQPL-XLDAUDPLSA-N	C 26H 42O 4	418.3	16.16	0.26
4,8 Dimethylnonanoyl carnitine_RT2	8.258381		8.74304										8.1126		8.27553	8.445386	8.638001	8.266264							4,8 Dimethylnonanoyl carnitine_RT2	HMDB:HMDB06202	C 18H 35NO 4	329.3	8.55	0
Isoleucyl-Proline_RT1											8.519115			9.092443	9.23595									8.682711	Isoleucyl-Proline_RT1	HMDB:HMDB28915	C 11H 20N 2O 3	228.1	1.22	0.04
Dinoprost Tromethamine_RT2	6.927488	6.788372	6.911112	6.975955	7.009246	7.148864	6.831545	6.468667	6.811327	6.472062		4.556587	6.861377	7.169043		7.232069		6.559451	6.508686	6.392483	6.080507	6.184008	6.155965		Dinoprost Tromethamine_RT2	HMDB:HMDB15291	C 24H 45NO 8	475.3	9.87	0.28
Cluster of PC 35:10_RT4	6.748168	5.044928	7.177221	5.63398	7.24229	5.150829	7.253806	7.644955	7.307488	7.319701	7.577303	7.472434	6.859526	6.074039	6.996612	6.893203	7.020697	7.429251	6.999742	7.625916	7.663579	7.490689		7.368021	Cluster of PC 35:10_RT4	INCHIKEY:MAQUOWFEZMGGGN-VYQTWAKINA-N	C 43H 66NO 8P	755.5	12.73	0.27
PC 35:10_RT4	6.748168	5.044928	7.177221	5.63398	7.24229	5.150829	7.253806	7.644955	7.307488	7.319701	7.577303	7.472434	6.859526	6.074039	6.996612	6.893203	7.020697	7.429251	6.999742	7.625916	7.663579	7.490689		7.368021	PC 35:10_RT4	INCHIKEY:MAQUOWFEZMGGGN-VYQTWAKINA-N	C 43H 66NO 8P	755.5	12.73	0.27
PE 38:10_RT4	6.748168	5.044928	7.177221	5.63398	7.24229	5.150829	7.253806	7.644955	7.205655	7.213939	7.515812	7.472434	6.842524	6.074039	6.996612	6.893203	7.020697	7.429251	6.999742	7.515407	7.445012	7.490689		7.187589	PE 38:10_RT4	INCHIKEY:YAAKSDUNSVRAPY-XPGNTNPONA-N	C 43H 66NO 8P	755.5	12.54	0.3
Dehydrophytosphingosine_RT7	6.069954	6.071828	6.049638	6.359629	5.777834	6.052414	6.652994	6.389542	6.766082	6.431687	5.556641	6.296588		5.613018	5.864289	6.119626	6.436457	6.496279	6.242817	6.11349	6.428202	6.558635	6.212332	6.425971	Dehydrophytosphingosine_RT7	HMDB:HMDB38057	C 18H 37NO 3	315.3	20.78	0.01
Isorhamnetin 3-(6''-malonylglucoside)_RT1	7.19562	7.020738	7.3533	7.531743	7.491425	7.276852						5.822211	7.016674	7.186934	7.259296	7.17019	7.125294	7.002386		5.353511					Isorhamnetin 3-(6''-malonylglucoside)_RT1	HMDB:HMDB38820	C 25H 24O 15	564.1	6.47	0
7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran_RT4					7.76723								7.880967			7.755195	8.643605								7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran_RT4	HMDB:HMDB29774	C 14H 16O 4	248.1	8.69	0.23
N-Dodecanoyl-DL-homoserine lactone_RT4			7.921302	7.553548	7.860372	7.214168	7.703379	7.459998	7.656846	7.736963			7.350406	7.596395	8.172357	7.485428	8.094604	7.961151	8.065419			7.901464			N-Dodecanoyl-DL-homoserine lactone_RT4	CASNO:18627-38-8	C 16H 29NO 3	283.2	13.94	0.56
PS(20:1(11Z)/18:2(9Z,12Z))			6.120605				7.381863	7.259211	7.525527	7.270223	5.762615	6.987182		6.25966			4.583521	4.707548	7.120008	8.004129	7.738191		7.432584	7.452954	PS(20:1(11Z)/18:2(9Z,12Z))	INCHIKEY:FCLNGSFLMPNUCH-UCOHOOIHSA-N	C 44H 80NO 10P	813.6	15.79	0
(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT13			8.99935			8.800836		9.182435		9.144591				8.863219	8.899066			9.022485			9.238447			9.100818	(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT13	INCHIKEY:LZTXMVHOUSVQPL-XLDAUDPLSA-N	C 26H 42O 4	418.3	27.43	1
NCGC00385892-01!9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one_RT2	5.563536	5.054228	5.305875	5.168186	6.030122	4.936576	6.305646	5.660523	6.142241	6.410943	5.445116	5.179263	5.921356	5.973254	6.237473	5.734492	5.355973	5.154698	6.672339	5.928156	6.449205	6.228687	5.01099	5.065708	NCGC00385892-01!9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one_RT2	INCHIKEY:PKRPFNXROFUNDE-UHFFFAOYSA-N	C 17H 18O 7	334.1	9.58	0.09
Stearyl citrate	6.848713	7.064313	7.060142	7.314542	7.599874	7.504781	6.232154		7.575868	4.542619			7.288362		7.22683	7.845988	7.37283	7.338823	6.075459	7.172748	7.229814	6.742751	5.739905	5.636718	Stearyl citrate	HMDB:HMDB32521	C 24H 44O 7	444.3	14.88	0.01
Artemoin B	6.349373	6.541626	6.363912	6.634006	5.931374	5.174952	5.949677	6.385637	5.110133							5.954959	5.038587	6.543448	7.421179	7.085327	7.094398	6.984331	6.63705	5.396251	Artemoin B	HMDB:HMDB33605	C 35H 66O 4	550.5	14.79	0
Estrane skeleton_RT1			7.201915				7.534731																		Estrane skeleton_RT1	INCHIKEY:GRXPVLPQNMUNNX-MHJRRCNVSA-N	C 18H 30	246.2	16.28	0.54
ent-16a-Hydroxy-17-acetoxy-19-kauranal_RT6								10.59307																	ent-16a-Hydroxy-17-acetoxy-19-kauranal_RT6	HMDB:HMDB41495	C 22H 34O 4	362.2	12.77	0.47
Dibenzylamine_RT2	6.017951	5.631241	7.121373		5.020448	5.228761	7.151891	7.848254	7.186421	6.979995		6.861954	7.429533	7.63623	7.565051	5.293417	6.600619	6.911879		8.472378	8.383793	7.359759	6.839331		Dibenzylamine_RT2	CASNO:103-49-1	C 14H 15N	197.1	16.49	0.17
N-stearoyl serine_RT4	9.192681	9.120543	9.766699	9.131087	9.469015		9.560482	9.888465				9.437292			9.54922	10.12312								9.437508	N-stearoyl serine_RT4	INCHIKEY:CLHUCXCVFSEJRR-IBGZPJMESA-N	C 21H 41NO 4	371.3	15.72	0.73
Zalcitabine_RT1	7.531578	7.586894	7.342947	7.525598	7.443012	7.293905	7.543069	7.547143	7.531717	7.683971	7.527946	7.616998	7.273453	7.450592	7.543476	7.693324	7.785207	7.554153	7.764268	7.670154	7.681281	7.585177	7.383309	7.384227	Zalcitabine_RT1	HMDB:HMDB15078	C 9H 13N 3O 3	211.1	1.21	0.02
alpha-Ionene_RT5	7.297691	7.357185	7.776907	7.589097	7.099591									7.543174	7.732315	6.575981									alpha-Ionene_RT5	HMDB:HMDB59826	C 13H 18	174.1	7.04	0
1alpha,25-dihydroxy-14-epivitamin D3 / 1alpha,25-dihydroxy-14-epicholecalciferol_RT5							7.186248	8.61517		6.857311	6.726268	6.759702			6.807232				6.846499	7.849219	7.977868		7.923341		1alpha,25-dihydroxy-14-epivitamin D3 / 1alpha,25-dihydroxy-14-epicholecalciferol_RT5	INCHIKEY:GMRQFYUYWCNGIN-QSWBGIMISA-N	C 27H 44O 3	416.3	14.75	0.11
7-Ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene_RT1	6.669888	6.614774	6.719289	6.965295	5.051252	6.65052	6.29169	6.261765	6.552401	6.160103	5.79669	6.043584	6.420673	6.825581	4.907664	6.884286	6.8575	6.657259	6.600526	6.470914	6.604215	6.68991	6.345945	6.051928	7-Ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene_RT1	INCHIKEY:LPHPRLLVGKQFEL-NWFDBUFXSA-N	C 16H 26	218.2	11	0.56
Tridecanamide_RT1		6.772637	6.785673	6.75294	6.878871	6.806449	6.839294		6.819623	7.131851	7.268384	7.285023	6.608823	6.795331	6.770504	6.857402	7.022689	6.928454	7.165677	7.403699	7.269943	7.150901	7.458935	7.163943	Tridecanamide_RT1	INCHIKEY:RSSGSPAYFRXVKG-UHFFFAOYSA-N	C 13H 27NO	213.2	13.96	0
Tsuzuic acid_RT5										6.535347		6.638927							6.991373			7.092544		7.310956	Tsuzuic acid_RT5	HMDB:HMDB05051	C 14H 26O 2	226.2	16.18	0.08
NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol_RT5	7.276118	7.506937	7.322732	6.831373	7.378453	6.681561	7.397363	7.483502	7.431429	7.554093	6.705224	7.456655		4.837063	6.414985	7.352204	7.070348	6.991788	7.648549	7.546709	7.269944	7.33149	7.092388	7.188159	NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol_RT5	INCHIKEY:ZSTCCLUBWBHJMP-UHFFFAOYSA-N	C 12H 18O 5	242.1	16.03	0
Persicogenin_RT7															7.324908					7.242904	6.743797		7.293035		Persicogenin_RT7	INCHIKEY:LWBHKKLWSUFUNZ-UHFFFAOYSA-N	C 17H 16O 6	316.1	12.58	0.48
5,8,12-TriHOME(9)_RT10								7.343488		7.099782		6.630418								7.64094					5,8,12-TriHOME(9)_RT10	INCHIKEY:LGADJSRSYLFTSG-UXBLZVDNSA-N	C 18H 34O 5	330.2	17.49	0.55
3-Methyluridine_RT1		7.220384	7.012692	7.348465		7.051546	7.223423	6.721313	6.949737	7.026656	6.443503	6.13916	6.959513		7.633615	7.952533		7.594848	9.335193	7.399404	7.343371	7.185036	6.760708	6.130473	3-Methyluridine_RT1	HMDB:HMDB04813	C 10H 14N 2O 6	258.1	1	0.45
N-Decanoylglycine_RT4	7.197306		7.10218	7.216741			7.320429				7.158948	7.19031		7.596878	7.684985	7.010971	7.218697		7.7358	8.012098				7.174959	N-Decanoylglycine_RT4	HMDB:HMDB13267	C 12H 23NO 3	229.2	10.74	0.48
NCGC00169840-02![2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate		5.026292			5.636822		6.497356	6.69686	6.360994	6.906204		6.896575		4.938951	5.630569				6.866003		6.785304	6.564749	6.295803	6.298948	NCGC00169840-02![2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	INCHIKEY:ZNVUQZAVBXKEGF-WUXMJOGZSA-N	C 29H 30O 8	506.2	11.71	0.01
Caryophyllene alpha-oxide_RT7		8.054191	8.114352	7.94805				8.124993	8.035016	8.158279		7.894197	7.480536		7.933793		8.284102	8.477094				8.178314		8.009665	Caryophyllene alpha-oxide_RT7	HMDB:HMDB36789	C 15H 24O	220.2	25	0.59
(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid_RT2	7.404161	7.335768	7.272067	7.551654		7.132106	8.55735		7.173728	7.208045			6.73588						8.700094						(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid_RT2	HMDB:HMDB34099	C 10H 14O 4	198.1	7.3	0.39
Auroxanthin_RT1		8.153612																							Auroxanthin_RT1	HMDB:HMDB36876	C 40H 56O 4	600.4	16.24	0.47
MG(0:0/22:1(13Z)/0:0)			6.408901	6.112728	6.070324	5.291023	7.834453	8.420477	7.808623	8.163077	7.323932	7.810397	8.298558	7.229795	7.132628		8.754	7.89859	7.937276	8.155286	7.808118	6.915594	7.846817		MG(0:0/22:1(13Z)/0:0)	HMDB:HMDB11552	C 25H 48O 4	412.4	15.72	0.03
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)_RT3																							6.909646		PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)_RT3	INCHIKEY:IMFPBXPIQWOCJJ-AOXDHDBISA-N	C 46H 80NO 8P	805.6	16.69	0.47
3-Caffeoyl-1,5-quinolactone_RT15								8.351298	7.97828	8.127986	8.433531	8.332571								8.021415			7.265057	8.003822	3-Caffeoyl-1,5-quinolactone_RT15	HMDB:HMDB29287	C 16H 16O 8	336.1	15.87	0
N-Butylscopolaminium cation_RT1	7.140387	7.178786	7.36911	7.68417	7.674269	7.355512	6.268822		7.327829	7.037339		7.227131	7.55892	9.376026	7.450655	7.273238	7.551257	7.642801	7.204269	6.99756	6.668341	7.251709	7.417187	7.187506	N-Butylscopolaminium cation_RT1	CASNO:7182-53-8	C 21H 30NO 4	360.2	7.6	0.05
15(16)-EpODE_RT5	8.374061					8.253408	7.493593	7.963607		7.768957				8.288811						8.129853	8.2614			7.946268	15(16)-EpODE_RT5	HMDB:HMDB10206	C 18H 30O 3	294.2	9.65	0.87
Verbasoside_RT3					6.492302		7.152858	7.398606	7.29566	6.911001	7.529231	6.791555	6.468673				5.977904	6.03988	7.209716	7.805204	7.789659	6.958841	7.854911	7.135605	Verbasoside_RT3	HMDB:HMDB39233	C 20H 30O 12	462.2	7.39	0
Dichotellate B_RT5														9.04403		9.171551									Dichotellate B_RT5	INCHIKEY:OKHPUUNJBPCHEJ-WFYRLPSZSA-N	C 26H 42O 4	418.3	5.67	0.55
13-Deoxydaunorubicin_RT1							6.604848	6.736624	6.713367	7.098498	7.033748	7.099039	5.866922	6.309528	5.393233		4.962218		6.940583	6.615547	6.613274	6.461794	6.630383	6.185957	13-Deoxydaunorubicin_RT1	INCHIKEY:XAMIMZAWZUSOPA-JIGXQNLBSA-N	C 27H 31NO 9	513.2	10.31	0
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT7	7.547893	7.375548		7.389169	7.77184	7.08126	7.398634	7.414433	7.289129	7.571287	5.158586	6.83883	5.075911		7.536391	7.465151	7.825389	7.832185		7.795818	7.625631	7.705322	7.412125	7.28529	5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT7	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	25.56	0.42
9-hydroxy-10E,14Z-octadecadien-12-ynoic acid_RT6		8.990352		8.188981	9.253121	9.257241		8.350091					9.015202	8.870356	8.796893	9.20912		9.052097		9.119503	8.538827		8.565442	8.522333	9-hydroxy-10E,14Z-octadecadien-12-ynoic acid_RT6	INCHIKEY:DFVZVNJGUDAZDP-UZWKOAOVSA-N	C 18H 28O 3	292.2	9.37	0.15
1,4-Benzodioxin-2(3H)-one_RT8							6.47155	6.634106	6.167187	6.964	6.788392	6.906103						4.406424	6.546425	6.733248	6.787924	6.900983	6.81543	6.726059	1,4-Benzodioxin-2(3H)-one_RT8	HMDB:HMDB40528	C 8H 6O 3	150	12.69	0
1-Isothiocyanato-7-(methylsulfinyl)heptane_RT4	6.298349	5.923994	5.816109	5.945464	5.690257	6.374289	6.401694	7.86657	6.527373	6.680329	6.739553	7.782125		5.21475		6.297369	6.685126	6.272962	8.092941	6.475154	7.936411	8.011642	7.898754	6.333089	1-Isothiocyanato-7-(methylsulfinyl)heptane_RT4	HMDB:HMDB38441	C 9H 17NOS 2	219.1	20.72	0
MLS001075905-01!_RT2								6.727015	6.899687					6.596358	6.569402	6.874139									MLS001075905-01!_RT2	INCHIKEY:JGOUIELVSPTAER-TZMCWYRMSA-N	C 19H 18FN 3O 2S	371.1	15.72	0.14
Galactosylceramide (d18:1/12:0) _RT5																			6.767284						Galactosylceramide (d18:1/12:0) _RT5	HMDB:HMDB12320	C 36H 69NO 8	643.5	15.52	0.47
NCGC00384875-01!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one_RT3	5.93013	6.144899	6.193176	6.033085		5.216616									6.537155										NCGC00384875-01!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one_RT3	INCHIKEY:DQBVFTJNUYZVQL-ACWCUXQPSA-N	C 26H 28O 14	564.1	8.18	0.02
Cyclotetrasiloxane, octamethyl-_RT12								7.145791											7.054705	7.362819	7.302325	7.442659		6.83195	Cyclotetrasiloxane, octamethyl-_RT12	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	15.7	0.01
Mono-trans-p-coumaroylmesotartaric acid	8.079453	6.717826	8.818335	8.63663	8.799002	8.616078							5.527868	6.375485	5.960765	6.295439	6.227555	6.189737							Mono-trans-p-coumaroylmesotartaric acid	HMDB:HMDB29783	C 14H 14O 8	310.1	5.87	0
Cluster of NCGC00347745-02!_RT2	5.696888	6.737264	6.282086	6.536808	6.551999	6.772056	7.314737	7.297187	7.407281	7.506179	7.003857	7.378304	6.603526	6.491788	6.615859	5.288374	6.116722	5.543506	7.273394	7.326663	7.596336	6.15243	7.130567	7.114089	Cluster of NCGC00347745-02!_RT2	INCHIKEY:XQJFWXFZEDKVQR-UHFFFAOYSA-N	C 30H 32O 10	552.2	8.7	0
NCGC00347745-02!_RT2		6.667486		6.341555		6.772056			7.132498	6.310036	6.42013	6.78941	5.502291	6.423398							6.822957	6.15243	6.818821	6.188231	NCGC00347745-02!_RT2	INCHIKEY:XQJFWXFZEDKVQR-UHFFFAOYSA-N	C 30H 32O 10	552.2	8.7	0.44
Prupaside	5.696888	5.908777	6.282086	6.095646	6.551999		7.314737	7.297187	7.078314	7.477613	6.872632	7.248886	6.567688	5.655249	6.615859	5.288374	6.116722	5.543506	7.273394	7.326663	7.516194		6.839994	7.059254	Prupaside	HMDB:HMDB38951	C 27H 36O 12	552.2	8.76	0.01
Deoxycholic acid disulfate_RT1	5.696888	6.737264	6.282086	6.536808	6.551999	6.772056	7.314737	7.297187	7.407281	7.506179	7.003857	7.378304	6.603526	6.491788	6.615859	5.288374	6.116722	5.543506	7.273394	7.326663	7.596336	6.15243	7.130567	7.114089	Deoxycholic acid disulfate_RT1	HMDB:HMDB00659	C 24H 40O 10S 2	552.2	8.73	0
Ethyl 3-O-beta-D-glucopyranosyl-butanoate_RT2	7.786338				7.587635	7.715681	7.488397	7.699506		7.588163	7.228427	6.939085	7.726778	7.858119	7.395963	7.565883		7.381608	7.258226	7.352241	7.533264	7.440009	6.974342	7.442458	Ethyl 3-O-beta-D-glucopyranosyl-butanoate_RT2	INCHIKEY:HEBPYQNXDMDRKR-DSVRHLDHSA-N	C 12H 22O 8	294.1	9.39	0.83
Wybutoxine	6.960969	6.819097	7.721082	7.248133	7.413966	7.280883	5.923522	5.950838	6.002447	6.008243	5.836409	5.276968	6.964354	6.698294	6.860192	6.791785	6.719344	6.968551	5.99972	5.28644	5.607812	5.856754	5.732763	5.695182	Wybutoxine	HMDB:HMDB39126	C 16H 20N 6O 7	408.1	7.98	0
Homoavicholic acid_RT2	8.01958	7.803311	8.171988	7.479762		7.946477		6.949146					7.440059		7.179344	7.427694		7.869224				6.522504		7.090277	Homoavicholic acid_RT2	INCHIKEY:NKSUISQSQREBOX-UKYLPQCDSA-N	C 25H 42O 5	422.3	15.41	0.01
cholesta-5,7,8(14),22E-tetraen-3-one_RT3			7.464862	6.949951										7.027997		7.330395	7.090799	7.365613	7.905461		7.682765		7.421532		cholesta-5,7,8(14),22E-tetraen-3-one_RT3	INCHIKEY:AJRNPFZYKICTEM-AQAVSRJYSA-N	C 27H 38O	378.3	12.22	0.12
(S)-4',5,7-Trihydroxy-3'-prenylflavanone_RT7					7.43533						7.482918			7.397092	7.314406			6.944796			8.59913				(S)-4',5,7-Trihydroxy-3'-prenylflavanone_RT7	HMDB:HMDB29866	C 20H 20O 5	340.1	11.38	0.64
17-octadecen-9-ynoic acid_RT2									8.132383	7.942754				7.020795	6.893899		8.439686	8.046591	7.758912						17-octadecen-9-ynoic acid_RT2	INCHIKEY:JSDJDUFIGGRVBJ-UHFFFAOYSA-N	C 18H 30O 2	278.2	8.39	0.37
cis-Mulberroside A_RT1	6.72366	6.662737	5.735514	6.803425	6.22922	6.548672	5.366458		5.146523				6.791739	6.840425	6.494302	6.083817	6.124491	5.795254	5.511936						cis-Mulberroside A_RT1	HMDB:HMDB31726	C 26H 32O 14	568.2	6.91	0
13Z-Octadecen-1-ol_RT6	6.665808	6.247414	6.176852	5.51492	6.314453	6.450991	6.393976	6.687559	6.200739	6.510006	6.722623	6.423646	5.865144	6.319463	6.254017	6.252039	6.679063	6.538763	6.715739	6.679567	6.664579	7.173089	6.565862	6.610823	13Z-Octadecen-1-ol_RT6	INCHIKEY:XHJRPRSNHKNGLW-WAYWQWQTSA-N	C 18H 36O	268.3	15.36	0.09
5-(1-hydroxypropan-2-yl)isolongifol-4-ene_RT6	7.893744	8.104088	7.867917		7.459506	7.816281	6.99402	7.603078	7.105982		7.720249	7.901748	8.108248	7.135235			8.113902	6.909997	8.018261	7.723633	7.940022	7.908337		6.674425	5-(1-hydroxypropan-2-yl)isolongifol-4-ene_RT6	INCHIKEY:LJYDKYKZGGROIV-BGSKQBQJSA-N	C 18H 30O	262.2	11.21	0.57
iso (4E,15-methyl-d16:1) sphingosine_RT5		7.171044	7.349086		6.572203				7.245804										7.066034						iso (4E,15-methyl-d16:1) sphingosine_RT5	INCHIKEY:LZKPPSAEINBHRP-KORIGIIASA-N	C 17H 35NO 2	285.3	16.43	0.23
Linoleamide_RT2						7.233906		7.500175	7.422047	7.45334	7.026088	7.38653	6.673993	6.627384		7.459693									Linoleamide_RT2	INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N	C 18H 33NO	279.3	15.83	0.05
1-Isopropyl-3-methylbenzene_RT1			8.773785				8.676342	8.789095			8.495422	8.56987	8.28706	8.498663	8.61068				8.847738		8.890339				1-Isopropyl-3-methylbenzene_RT1	HMDB:HMDB37051	C 10H 14	134.1	7.6	0.14
Cluster of (+/-)-Methyl 5-acetoxyhexanoate_RT9			6.700827						7.832208		7.305694												8.657502		Cluster of (+/-)-Methyl 5-acetoxyhexanoate_RT9	INCHIKEY:XZGQJRXRXRYNRI-UHFFFAOYSA-N	C 9H 16O 4	188.1	15.95	0.66
(+/-)-Methyl 5-acetoxyhexanoate_RT9			6.700827						7.832208		6.789059												8.657502		(+/-)-Methyl 5-acetoxyhexanoate_RT9	INCHIKEY:XZGQJRXRXRYNRI-UHFFFAOYSA-N	C 9H 16O 4	188.1	15.95	0.62
Azelaic acid_RT9									7.832208		6.789059												8.657502		Azelaic acid_RT9	CASNO:123-99-9	C 9H 16O 4	188.1	15.73	0.58
6-[5]-ladderane-1-hexanol_RT16		8.255386		8.008543					7.735944			7.282629	8.245873		8.145508	8.525097	8.046978		7.814817					7.356101	6-[5]-ladderane-1-hexanol_RT16	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	15.13	0.59
5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT5			6.373075						7.587279	6.818959		6.596182			7.063132						7.56871	6.67676	6.908748		5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT5	INCHIKEY:XOJWEJLMDBNZEF-ZHRDEZJISA-N	C 26H 30O 15	582.2	7.49	0.79
3-Oxochola-1,4,6-trien-24-oic Acid_RT2	6.864045	6.708542	7.06867	6.770048	7.113191	7.464686									6.77936	7.527639	7.038971								3-Oxochola-1,4,6-trien-24-oic Acid_RT2	INCHIKEY:GFECBJJQSLNADT-IHMUCKAYSA-N	C 24H 32O 3	368.2	13.55	0.01
(S)-2-(4-Methoxyphenoxy)propanoic acid_RT5				7.544182		7.503077		7.782063	7.848475	8.547822	7.72949	7.988215				8.439514		8.060146			7.327302		7.499856	7.480572	(S)-2-(4-Methoxyphenoxy)propanoic acid_RT5	HMDB:HMDB40256	C 10H 12O 4	196.1	6.12	0.02
Diacetone-D-galacturonic acid_RT8							7.475205					7.280825				7.082175	7.034647								Diacetone-D-galacturonic acid_RT8	CASNO:25253-46-7	C 12H 18O 7	274.1	12.12	0.49
PC(O-16:0/3:1(2E))_RT1	7.58038	8.212093		7.50852		7.417021		8.191159	8.218929							8.478663	7.381143								PC(O-16:0/3:1(2E))_RT1	INCHIKEY:FZTHXYOLVRRAMJ-AREMUKBSSA-N	C 27H 54NO 7P	535.4	13.74	0.17
21-hydroxyallopregnanolone_RT8			8.575814		7.983383	7.856612				7.296265					8.264135	7.912591		7.369495							21-hydroxyallopregnanolone_RT8	INCHIKEY:CYKYBWRSLLXBOW-CSFFQSOUSA-N	C 21H 34O 3	334.3	15.16	0.55
PE(6:0/6:0)_RT3	6.459902	4.765268	6.572648		5.070792		7.17256	7.48281	7.739564	7.194614	6.717603	7.02728	5.581063	5.002904	4.620527	6.788557	6.238776		7.158005	7.26722	6.80258	7.262807	6.953586	6.819173	PE(6:0/6:0)_RT3	INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N	C 17H 34NO 8P	411.2	12.51	0
Tetradecanoylcarnitine_RT3										9.687811	9.127437		9.556802				9.811942	9.600084	9.784977	9.715395	10.21185	9.873327	9.238052	9.484052	Tetradecanoylcarnitine_RT3	HMDB:HMDB05066	C 21H 41NO 4	371.3	15.72	0.01
(2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-p-coumaroylglucoside)_RT3	8.338356															8.055699			7.948189						(2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-p-coumaroylglucoside)_RT3	INCHIKEY:OGVBUVNWHBXNFL-UNTJOBKYSA-N	C 30H 28O 13	596.2	7.68	0.63
3-oxo-eicosanoic acid_RT1	7.502323	7.367567	7.514543	7.464684	7.339105	7.363374	7.54475	7.575776	7.53728	7.582269	7.298973	7.486916	7.348492	7.356865	7.446746	7.497159	7.644507	7.559079	7.769179	7.767087	7.451605	7.64802	7.556959	7.513187	3-oxo-eicosanoic acid_RT1	INCHIKEY:MZPZMTFDSVTILM-UHFFFAOYSA-N	C 20H 38O 3	326.3	10.86	0.03
Rhamnazin 3-galactoside_RT9	6.208919	5.830575	6.347627	6.372075	6.568857	6.762563								5.790259	6.003275	6.365668	6.721464	6.610161	4.213109						Rhamnazin 3-galactoside_RT9	INCHIKEY:NULDUMWEBSEHPR-YLIXCCKKSA-N	C 23H 24O 12	492.1	20.81	0
Gravacridonetriol glucoside_RT2	5.094794		5.373296	4.881287	5.081537	5.661104								4.835985	4.852014	6.346751	6.128512	6.611052							Gravacridonetriol glucoside_RT2	HMDB:HMDB29331	C 25H 29NO 11	519.2	7.26	0
PC(14:0/18:4(6Z,9Z,12Z,15Z))	6.314364	6.66157						6.69848																	PC(14:0/18:4(6Z,9Z,12Z,15Z))	HMDB:HMDB07877	C 40H 72NO 8P	725.5	14.7	0.23
NCGC00385249-01![(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate_RT1	6.958183	6.952053	7.395582	6.779003	7.509069	6.918048					5.821797		5.69176	6.253433	6.000929	6.636792	9.237926	7.115027							NCGC00385249-01![(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate_RT1	INCHIKEY:KAJMZANRKFVVKV-RGXKZFLBSA-N	C 36H 36O 17	740.2	7.76	0
10-Hydroxymyristic acid methyl ester_RT1							6.995381	7.33812					6.828344						7.358838	7.435592					10-Hydroxymyristic acid methyl ester_RT1	HMDB:HMDB31061	C 15H 30O 3	258.2	10.25	0.04
Hydroxyhomodestruxin B_RT2	6.933265	7.37091	7.00497	7.210107	7.515343	7.466742		6.260037	8.202516	6.708258			7.609409	7.927468		8.055562	7.129803	7.204868	6.916433	7.178011	7.398354	7.691157	6.849527	6.072916	Hydroxyhomodestruxin B_RT2	HMDB:HMDB39897	C 31H 53N 5O 8	623.4	13.53	0.43
10-hydroxy-16-oxo-hexadecanoic acid_RT6	8.012882	8.436834	8.457514	7.269622	7.543539	7.811774	8.018139	8.320315	8.200994	8.446147	7.811607	8.534748	6.562817		6.755118	8.027308	7.959785	7.992964	8.194544	8.623216	8.199635	8.369761	8.093165	8.193482	10-hydroxy-16-oxo-hexadecanoic acid_RT6	INCHIKEY:VGISDMZERQFDDQ-UHFFFAOYSA-N	C 16H 30O 4	286.2	16.17	0
13Z,15Z-Octadecadienal_RT5		8.270355					7.009641	7.101174	7.026592	6.899935	6.824347							6.824282							13Z,15Z-Octadecadienal_RT5	INCHIKEY:FBDDFYNEFSLFGI-OUPQRBNQSA-N	C 18H 32O	264.2	15.71	0.31
Stearaldehyde_RT9						7.544393						7.778712				7.88885							7.99897		Stearaldehyde_RT9	HMDB:HMDB02384	C 18H 36O	268.3	27.13	0.73
tuberculosinyl diphosphate_RT2	5.691984	5.654011	6.581033	5.704408	5.741158	5.723025				6.66033		6.605319	5.527904			5.190671	5.827614	6.444125		6.920715	6.885345	6.425484	6.907934	7.003157	tuberculosinyl diphosphate_RT2	INCHIKEY:BPSHPRCHMGHBGC-AHKHSGQUSA-N	C 20H 36O 7P 2	450.2	7.77	0.05
2-Dodecylbenzenesulfonic acid_RT1	8.988829	8.952785	9.269185	8.888567	9.398256	8.834254	8.842846	9.018227	8.894865	8.893092	8.578504	9.284929	8.371378	8.498828	8.851367	9.091228	8.909046	8.935097	8.674936	9.144855	9.228648	9.015261	8.789422	8.699576	2-Dodecylbenzenesulfonic acid_RT1	HMDB:HMDB31031	C 18H 30O 3S	326.2	10.74	0.29
Digoxin_RT1	6.468622	6.260235	6.068768	6.091553	6.46944	5.171013	6.4349	6.78769	6.407215	5.68074	6.599671	6.303556		6.867193	6.794751	6.028637	6.574264	5.625414	5.024225	6.836648	7.132202	6.549695	6.704309	6.363649	Digoxin_RT1	INCHIKEY:LTMHDMANZUZIPE-FIENGTNBSA-N	C 41H 64O 14	780.4	10.84	0.94
PS(O-20:0/13:0)_RT3							6.100301	7.274763	6.51931	5.113632			5.253786	6.503603					6.443887	7.347855	7.578638	6.519452	7.622485	6.654906	PS(O-20:0/13:0)_RT3	INCHIKEY:BJYDKVDBVMSMSX-AARKOHAPSA-N	C 39H 78NO 9P	735.5	17.53	0
PGF2alpha-dihydroxypropanylamine_RT2		6.889452	6.772604			6.810573								6.596045											PGF2alpha-dihydroxypropanylamine_RT2	INCHIKEY:IRAOUIWKWHBHDC-GKUWGJHRSA-N	C 23H 41NO 6	427.3	16.18	0.15
PI(16:1(9Z)/0:0)	6.808084	6.758788	6.941991	6.911709	6.90419	7.064323	7.58331	7.171963	7.343137	8.020945	7.261334	7.585015	6.538883	7.062119	6.789729	6.838206	6.651097	6.491383	7.705695	7.413039	7.395366	7.377875	7.578595	6.710434	PI(16:1(9Z)/0:0)	INCHIKEY:VPFGUPHJCAHVJV-IESOKFLNSA-N	C 25H 47O 12P	570.3	8.49	0
Repandiol_RT6	7.686651	8.091149	7.661969	7.500089	7.544302	7.908933	6.904203	7.081552	7.140518		7.250464	6.958959	7.639154	7.857973	7.816906	7.55326	9.326413	7.63877			7.111939		7.064636	6.997717	Repandiol_RT6	HMDB:HMDB39606	C 10H 10O 4	194.1	7.24	0
Isoricinoleic Acid_RT13			8.207634	8.313808	8.179637		8.145511	8.477708		8.518275	7.836994					8.382691					8.751247			8.137464	Isoricinoleic Acid_RT13	INCHIKEY:BNZYDQIAPCVNAT-VURMDHGXSA-N	C 18H 34O 3	298.3	16.41	0.87
2'-Hydroxygenistein 7-(6''-malonylglucoside)_RT2				6.666194		6.335338									6.384292										2'-Hydroxygenistein 7-(6''-malonylglucoside)_RT2	HMDB:HMDB39247	C 24H 22O 14	534.1	4.59	0.1
25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrovitamin D3 / 25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrocholecalciferol_RT5		7.094887						7.557563	7.669585	7.470118			8.1435	6.781431	7.249383	7.253096	7.662159	7.955412							25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrovitamin D3 / 25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrocholecalciferol_RT5	INCHIKEY:ORSCSDHDFAIZJY-PNPXQVCKSA-N	C 28H 42O 3	426.3	16.23	0.02
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT12					6.892231	7.036743	6.797664	7.42	7.024837	7.008804			6.822113			7.001883			7.653513	7.927526	7.017648	7.002978	6.976079	6.953156	1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT12	HMDB:HMDB59696	C 13H 18	174.1	15.67	0.01
Kaempferol 3-(6G-malonylneohesperidoside)_RT7			4.79428	5.453714	5.093791	5.514728											6.358715	5.487196							Kaempferol 3-(6G-malonylneohesperidoside)_RT7	INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N	C 30H 32O 18	680.2	6.66	0.01
3-(3,4-Dimethoxyphenyl)-7-methoxy-4-methylcoumarin_RT1	4.96459	5.789991			5.376871		6.959507	6.89952	6.9327	6.689746	6.882985	6.879762		5.734147			5.52957	5.940844	7.172213	6.810174	6.821512	6.157073	6.743833	6.383755	3-(3,4-Dimethoxyphenyl)-7-methoxy-4-methylcoumarin_RT1	CASNO:720674-23-7	C 19H 18O 5	326.1	8.12	0
1-(2,3,6-Trimethylphenyl)but-1,3-diene_RT1	7.600125	7.409289	7.649153	7.376222	7.404963	7.516849	5.577273	5.844904	6.42102	6.84866	5.576595	6.468014	6.879378	7.435835	7.642547			7.558064					7.097368	5.869661	1-(2,3,6-Trimethylphenyl)but-1,3-diene_RT1	INCHIKEY:CBIAGJZZVUQDOC-VOTSOKGWSA-N	C 13H 16	172.1	8.33	0
Valafolone_RT3	7.815281	7.613947	7.838624	7.71367	7.614161	7.2229	7.358713		7.594085					7.754579	7.248617	7.492807	7.964052	7.641234	7.825916	7.372916	7.136932		7.063602		Valafolone_RT3	INCHIKEY:YABVHCBUBNHULG-ZHACJKMWSA-N	C 22H 24O 7	400.2	8.85	0.01
(-)-12-hydroxy-9,10-dihydrojasmonic acid_RT3		8.517945				8.425216	8.444504	8.213923	7.733775	7.426991	7.527396	8.032589		8.234263	8.142208		8.319442		8.121499	8.922821	8.034648	8.320489		8.409955	(-)-12-hydroxy-9,10-dihydrojasmonic acid_RT3	INCHIKEY:SXFKEAKOXUOQGN-NXEZZACHSA-N	C 12H 20O 4	228.1	10.86	0.66
Chlorophyll c_RT1	6.522222	6.513489		6.487546												6.219223									Chlorophyll c_RT1	HMDB:HMDB31147	C 35H 32N 4O 5	588.2	11.84	0.13
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate_RT2	6.578483	6.494204	6.534723	6.52472	6.683644	6.325832	6.40723	6.525232		6.634857	6.589959	6.549058	6.607823	6.557998		6.564891			6.604621	7.964119	6.543064	6.352907	6.253856	6.446607	2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate_RT2	HMDB:HMDB39137	C 19H 22O 8	378.1	7.7	0.2
4E,6Z-Hexadecadienal_RT1								6.749517																	4E,6Z-Hexadecadienal_RT1	INCHIKEY:MOVXSJUPKNHSBK-JPYSRSMKSA-N	C 16H 28O	236.2	9.18	0.47
22Z-dehydrocholesterol_RT1			6.445467				5.11369																		22Z-dehydrocholesterol_RT1	INCHIKEY:UPGTYLFCVNHBTN-MMEGKJBPSA-N	C 27H 44O	384.3	14.43	0.5
Myristoylglycine_RT1	6.748006				6.851962				6.798518	6.495286				6.8164	6.856966		7.853764								Myristoylglycine_RT1	HMDB:HMDB13250	C 16H 31NO 3	285.2	10.26	0.73
4,5-(methanoxyethano)isolongifol-4-ene_RT4	7.045622									7.775774							6.957047								4,5-(methanoxyethano)isolongifol-4-ene_RT4	INCHIKEY:OPHJYEFTOHTQHT-LWSHRDBSSA-N	C 18H 28O	260.2	10.44	0.58
Coniferyl aldehyde_RT3							6.478156		7.698889	8.102614	8.284152	8.052134	5.296389						6.821674	7.569921	8.031756	8.355847	7.539112	8.264399	Coniferyl aldehyde_RT3	CASNO:458-36-6	C 10H 10O 3	178.1	8.97	0
Afzelechin_RT2	6.742381	6.788496	6.659312				6.852828	7.475115	7.295223	7.227128							6.72278		7.058057	6.913601					Afzelechin_RT2	HMDB:HMDB30823	C 15H 14O 5	274.1	8.58	0.01
NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid_RT3	7.278589	6.732922	7.537729	6.745764	7.084648	7.251376					6.267982		6.707491	7.139158	6.760738	6.624983	6.412571	6.635548	5.363671	6.580255	5.985109	4.261215			NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid_RT3	INCHIKEY:MWZPHNZNPKKSEI-UHFFFAOYSA-N	C 29H 53NO 9	559.4	13.7	0
Eriodictyol 5,3'-di-O-glucoside_RT3	6.955186	6.784129		6.597116	6.913436									7.200933	7.063199			6.226907							Eriodictyol 5,3'-di-O-glucoside_RT3	INCHIKEY:HKQQKSZMCFFSJH-VCHUQILVSA-N	C 27H 32O 16	612.2	4.2	0.05
4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside_RT7		7.82303													7.486355										4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside_RT7	INCHIKEY:RSSFJTCTULDRID-XWXDNGEDSA-N	C 27H 30O 15	594.2	9.37	0.54
5,9,12-octadecatrienoic acid_RT13								8.516743	8.122772													8.109098		7.758846	5,9,12-octadecatrienoic acid_RT13	INCHIKEY:HXQHFNIKBKZGRP-JRVLCRGASA-N	C 18H 30O 2	278.2	15.08	0.04
Oleoside dimethyl ester_RT2											7.11947											6.934626			Oleoside dimethyl ester_RT2	HMDB:HMDB31350	C 18H 26O 11	418.1	6.42	0.55
Soyasapogenol D_RT1			7.019618											5.468895											Soyasapogenol D_RT1	HMDB:HMDB34507	C 31H 52O 3	472.4	11.45	0.49
anteiso (4E,14-methyl-d16:1) sphingosine_RT2		7.110579	6.759473	7.259559	6.883517	6.740205	7.023184	6.725454	6.972274	6.538865			6.689729	6.82475		7.640713	7.337605	7.397936	7.022656	7.145509		7.044801			anteiso (4E,14-methyl-d16:1) sphingosine_RT2	INCHIKEY:NJVGCHGRFMZTKV-KLVHAFEJSA-N	C 17H 35NO 2	285.3	11.37	0.03
Genipinic acid_RT1					7.107171		6.760375						6.959825							6.571395					Genipinic acid_RT1	HMDB:HMDB38126	C 11H 14O 6	242.1	5.41	0.72
2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid_RT1							6.782633		6.664881		6.824577				7.054292										2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid_RT1	INCHIKEY:IFPCWRDOHFTYMB-BWGKZPQXSA-N	C 20H 30O 2	302.2	9.82	0.43
Dhelwangin_RT3	8.044313	7.729949	7.97371		7.591322	7.755183	7.119551	6.359645	6.268818	6.816798	6.795862	6.970056		7.085651	6.780163	7.576177	7.582838	7.465208	7.417396	7.338911	6.594623	7.387655	7.219947	7.350788	Dhelwangin_RT3	HMDB:HMDB30703	C 12H 16O 4	224.1	10.19	0.04
1a,1b-dihomo-PGF2alpha_RT3	8.160814	7.997677	8.044205	8.160735	7.571491	7.956141		5.422879	6.862077	7.390069		6.959539		7.438537		7.560606			7.130611	7.577447	6.784057	7.355228	6.822831	5.642734	1a,1b-dihomo-PGF2alpha_RT3	INCHIKEY:ZCTAOAWRUXSOQF-GWSKAPOCSA-N	C 22H 38O 5	382.3	11.96	0.05
2',3'-Dihydro-phytomenadione_RT9	5.031041	5.650273	5.380055			5.176871			5.920444	5.072583			6.860389	5.73901		5.204731	5.486655	5.704974		4.337465			4.603919		2',3'-Dihydro-phytomenadione_RT9	HMDB:HMDB34839	C 31H 48O 2	452.4	20.69	0.13
Dieporeticenin_RT2	7.118493	7.166061	7.327226	7.210304	7.30904	7.077613		6.741902						7.570778			6.470486	6.990467	7.375853	7.43725	8.08145	6.882401	6.830124		Dieporeticenin_RT2	HMDB:HMDB29792	C 37H 64O 4	572.5	13.76	0.01
N-[(Ethoxycarbonyl)methyl)-p-menthane-3-carboxamide_RT1	7.314479	7.068584	7.16983	7.378692	7.126688	7.139949	6.557719	6.44348	6.928919	6.567448	6.508643	6.118435	7.085984	6.884079	7.175233	7.0418			6.867375	6.636066		6.097108	6.070653	5.8369	N-[(Ethoxycarbonyl)methyl)-p-menthane-3-carboxamide_RT1	HMDB:HMDB32255	C 15H 27NO 3	269.2	10.57	0.01
(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol_RT2	7.238435	7.008021	7.556969	7.019547	6.732914	7.092951	6.149878	6.673759	6.481811	6.541006			7.043391	6.922889	6.936213	6.847092	6.776697	6.978752		6.487012	6.710334	6.274788	5.973861	4.758629	(3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol_RT2	HMDB:HMDB32668	C 29H 46O 3	442.3	13.66	0.02
5-(2-hydroxyethyl)isolongifol-5-ene_RT2						7.230194		6.746249		7.077396		7.090294	6.956685				7.341471		7.422894	7.555484			7.577564	6.890962	5-(2-hydroxyethyl)isolongifol-5-ene_RT2	INCHIKEY:NFXJQOBAEPGJFX-GUYCJALGSA-N	C 17H 28O	248.2	9.75	0.53
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate_RT3	7.141241	6.932259		6.914428		6.984291			6.904651	7.216204		7.293253	7.184278	6.878066			8.150873	7.444771	7.277026	7.341763	7.336579	7.349196	7.404188	6.895696	3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate_RT3	INCHIKEY:ZGIGZINMAOQWLX-NCZFFCEISA-N	C 17H 28O 2	264.2	9.34	0.27
2-Hydroxy-3-methoxyestrone_RT2															5.521924						6.61379				2-Hydroxy-3-methoxyestrone_RT2	HMDB:HMDB11195	C 19H 24O 3	300.2	11.76	0.5
DGDG 36:5_RT4	6.826978	7.069847	6.801416	6.699924	6.990191	6.600858	6.034764	5.66468		4.960909			6.136676	6.528145	5.889117	6.722632	6.619273	6.853727	6.838679	4.607292	5.675724	6.063959	5.987472	5.728526	DGDG 36:5_RT4	INCHIKEY:LIYLOKRSBVFPKU-ZXZACETRSA-N	C 51H 86O 15	938.6	20.76	0
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide_RT1	7.350598	7.348979	7.650654	7.222139	7.337415	7.140528	7.759984	7.516024	7.32699	7.408395	7.245983	7.520886	7.641627	7.580171	7.562498	7.291813	7.254226	7.333616	7.579264	7.61343	7.370682	7.570291	7.068325	6.905016	4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide_RT1	HMDB:HMDB59972	C 18H 26O 12	434.1	6.26	0.09
N-oleoyl histidine_RT3	8.579285	7.896385	7.949521	7.890514	7.776062	7.799922	8.724074	8.133298	8.664124	8.878674	8.015945	8.076887	8.015762	8.55744	8.111802	7.868032	8.757783	7.858926	7.991974	8.907914	8.880424	8.903443	8.7617	8.064749	N-oleoyl histidine_RT3	INCHIKEY:QJFAABXOMYWNGP-DYYZXQNHSA-N	C 24H 41N 3O 3	419.3	17.06	0.33
2,4',5,7-Tetrahydroxyflavanone_RT1						6.990506						6.870408				8.107612		8.003747			6.693116		6.784146		2,4',5,7-Tetrahydroxyflavanone_RT1	HMDB:HMDB40314	C 15H 12O 6	288.1	2.57	0.04
NCGC00380472-01!4,7,8-trimethoxy-3,5-dimethylchromen-2-one_RT2	6.993667				6.813925										6.897782	6.653502		6.403288							NCGC00380472-01!4,7,8-trimethoxy-3,5-dimethylchromen-2-one_RT2	INCHIKEY:PKKTXAMCHLIVDS-UHFFFAOYSA-N	C 14H 16O 5	264.1	8.1	0.67
Palmitoylserinol_RT1	6.907638	6.774425	6.73592					6.859369		6.861049	6.752277				6.796244			7.149042	7.117867	7.098063					Palmitoylserinol_RT1	CASNO:126127-31-9	C 19H 39NO 3	329.3	10.65	0.31
3-Hydroxy-5, 8-tetradecadiencarnitine_RT2										6.606575	6.329181	6.881179							5.507081		5.181506	5.728144	5.823624	6.759995	3-Hydroxy-5, 8-tetradecadiencarnitine_RT2	HMDB:HMDB13332	C 21H 37NO 5	383.3	12.55	0
2-Hydroxymyristoylcarnitine_RT1	5.944982	6.027003	6.13952	6.182855	7.02558	6.179502			6.814026	6.437201		5.704272	6.415343	6.9478	6.962485	7.188891	6.70588	6.729344	6.947243	6.808858	6.970503	6.752164	6.760248	6.456161	2-Hydroxymyristoylcarnitine_RT1	HMDB:HMDB13166	C 21H 41NO 5	387.3	8.59	0.02
Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT4	6.703153	7.349664	6.663744	6.818913	7.227483	7.064112	6.625422	6.679789	6.305588	6.024149	6.637267	5.301883		6.484669	6.815787		6.605888	6.03895	6.251978	6.614961	6.744552			5.262265	Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT4	HMDB:HMDB35502	C 16H 19NO 8	353.1	5.5	0.01
Ergoloid mesylate_RT1										7.495556	8.004462	7.266743									6.66123				Ergoloid mesylate_RT1	HMDB:HMDB15183	C 30H 41N 5O 8S	631.3	9.23	0
Met(O)-Asp-Arg	5.722784	6.140474	6.329591	6.495523	6.232238		6.464952	6.656749	5.879963	5.466434	5.384055	5.909867	5.705363	6.004908			6.446296		7.063848	6.356516	5.276343	6.357465	5.327524	4.953969	Met(O)-Asp-Arg	INCHIKEY:SGFAZEXPGFCUGJ-UHFFFAOYSA-N	C 15H 28N 6O 7S	436.2	8.86	0.55
Cohibin A	6.702137	6.911859	7.025743	6.618778	6.552352	6.675966		6.381516					7.225752	7.189881	7.333234	6.473361	5.917117	6.537372	5.114546	6.218932	6.795774	6.62378	6.331164		Cohibin A	HMDB:HMDB31168	C 35H 64O 4	548.5	14.58	0
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z))							6.289755	6.775477											5.947063	6.710473	6.467472	6.360091	6.570327	6.410932	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z))	HMDB:HMDB09710	C 45H 76NO 7P	773.5	14.4	0
Halaminol A_RT3	8.257252	8.244576	8.271317		8.335594	7.57745	8.316676	8.379029	8.156617	8.530355	8.063566	8.341315		8.207375	8.344224	7.505113	8.374384	8.41441	8.50037	8.626278	8.631306	8.577243	8.524906	8.403391	Halaminol A_RT3	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	14.56	0.13
(+)-1(9),10-Pacifigorgiadiene_RT8					6.583312				6.530588					6.595905	6.79784	7.35607							7.465137		(+)-1(9),10-Pacifigorgiadiene_RT8	HMDB:HMDB37677	C 15H 24	204.2	14.8	0.69
1-(1-Methoxy-1-methylethyl)-4-methylbenzene_RT1				6.9541		6.705822	6.988818	6.933423	6.917305	7.112009			6.637056						7.190585		7.180308	7.175146	7.169363	6.891929	1-(1-Methoxy-1-methylethyl)-4-methylbenzene_RT1	HMDB:HMDB29653	C 11H 16O	164.1	0.45	0.02
2-Acetyloxazole_RT1	6.389635			4.845877			6.672948	6.589408	4.833132	6.777369	6.885662	6.133629	5.080993	6.509218	6.931719	6.483385	7.134583	7.081583	6.833041	7.044854	6.562953	6.810929	7.314979	7.070374	2-Acetyloxazole_RT1	HMDB:HMDB38175	C 5H 5NO 2	111	1.55	0
lysoPC 22:1_RT2	6.670279			6.564465													6.595209			6.475067					lysoPC 22:1_RT2	INCHIKEY:PAFOXYLFALKPOE-GSNOWZLBNA-N	C 30H 60NO 7P	577.4	13.54	0.76
Prosopinine_RT3	7.893294				7.334946	7.143377		7.052953			6.79589	7.588043		6.444001	7.590165			7.370127		7.396699					Prosopinine_RT3	INCHIKEY:SEUBYHFHBZVRCC-QGAIPKOMSA-N	C 16H 33NO 3	287.2	10.45	0.91
9Z,12Z-Octadecadienal_RT4			6.584288					5.519559	6.452097					5.02491	5.747867	6.001503		6.492966		6.431836					9Z,12Z-Octadecadienal_RT4	INCHIKEY:HXLZULGRVFOIDK-HZJYTTRNSA-N	C 18H 32O	264.2	11.93	0.49
9-nitro-9E-octadecenoic acid_RT8	8.272415			8.418468	8.049463		7.44785		7.633201	7.442371		7.047975				8.266173			7.571818		7.621431		6.985198		9-nitro-9E-octadecenoic acid_RT8	INCHIKEY:CQOAKBVRRVHWKV-SAPNQHFASA-N	C 18H 33NO 4	327.2	10.72	0.62
35-aminobacteriohopane-30,31,32,33,34-pentol_RT1	6.66098	5.791783	6.499074	7.482705	6.311506	6.65634				4.772854			6.148851		6.163611	7.309902	6.601421	7.137216							35-aminobacteriohopane-30,31,32,33,34-pentol_RT1	INCHIKEY:NSCULDDFRWOMLE-MBDNUQPFSA-N	C 35H 63NO 5	577.5	10.55	0
2Z-hexadecenal_RT10																						7.891356			2Z-hexadecenal_RT10	INCHIKEY:KLJFYXOVGVXZKT-PFONDFGASA-N	C 16H 30O	238.2	26.58	0.47
5-Hydroxy-2-furoic acid_RT1	6.893641	6.783643	6.946271	7.183543	7.428472	6.025304	7.699021	7.703958	7.727404	7.514222	7.90302	7.717288	7.040128	6.702116	7.096186	6.728912	8.180067	6.763571	7.143758	7.756159	6.633626	7.868922	6.956621	7.659246	5-Hydroxy-2-furoic acid_RT1	HMDB:HMDB59784	C 5H 4O 4	128	1.11	0.21
G1Cer 30:2_RT1					5.456423					7.098722	5.108989	7.816137		6.907563	6.70706	7.048047		6.822311	6.825183	7.317136	7.043392	7.584623	7.558495	7.527103	G1Cer 30:2_RT1	INCHIKEY:KYZLUSGQNGZBEV-ZTMXQTOBNA-N	C 36H 67NO 8	641.5	8.84	0
6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT6			7.471445		7.681109			8.029889	7.418435	8.047526	7.733541	7.789659		6.798776	6.78259		6.976501	7.429674		7.65192	7.963358	7.574583	7.842842	7.694092	6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT6	INCHIKEY:NABVFHUVYXEKSQ-NOJITZFGSA-N	C 11H 18O 8	278.1	12.08	0.13
Ne,Ne dimethyllysine_RT3	6.809638	6.869056		7.116798	7.083244	7.145377	7.465847	7.697431	7.648081		7.025983			6.586561		7.364275	7.519459	7.613868	8.047406	7.408323	7.223891	7.115976	7.686387		Ne,Ne dimethyllysine_RT3	HMDB:HMDB13287	C 8H 18N 2O 2	174.1	2.94	0
Oenanthoside A	6.899126	6.974337	7.042818	6.472342	7.092053	6.531889		6.301009	5.158354				6.663589	6.529217		6.634466	5.648294	6.023467							Oenanthoside A	HMDB:HMDB35441	C 16H 20O 8	340.1	6.55	0
Methyl (E)-2-dodecenoate_RT1							7.359442	6.114245		6.582136	5.040248	6.294174	5.6457						7.567231	7.83837	5.70333	7.703907	7.614831	7.470916	Methyl (E)-2-dodecenoate_RT1	HMDB:HMDB31028	C 13H 24O 2	212.2	8.25	0
Volubilin_RT1							6.514908	7.383456	6.674922	6.815339	6.60667	6.892983					4.205846	4.411564	6.620055	6.370265	6.668144	6.9758	6.71593	6.745779	Volubilin_RT1	INCHIKEY:DXJQWYBXEGXWSW-QMWIWVMZSA-N	C 23H 24O 9	444.1	10.73	0
Perilloside A_RT2			7.519442						7.740576			7.287985													Perilloside A_RT2	HMDB:HMDB38706	C 16H 26O 6	314.2	15.43	0.63
12,13-dihydroxy-11-methoxy-9-octadecenoic acid_RT6	7.809622	7.892694	7.769228	7.501456	7.721656	7.175312	8.129258	8.09978	8.042965	8.542419	8.46139	8.283296	7.022888	6.579053	7.010522	7.980284	7.617527	8.074956	8.110948	7.835516	8.282893	8.213929	8.150866	8.701613	12,13-dihydroxy-11-methoxy-9-octadecenoic acid_RT6	INCHIKEY:VLWJNSLOMXQTLE-SDNWHVSQSA-N	C 19H 36O 5	344.3	16.16	0
DGTS 20:1_RT1			5.287851				5.344733	6.589974	6.493406	5.815715	5.293263	5.261226	6.136818	5.795834	5.254882		5.853103	5.43679	6.666407	6.567142	6.733613	6.666229	6.65811	6.240429	DGTS 20:1_RT1	INCHIKEY:NQOCNGKYBJOUQT-JQIJEIRASA-N	C 30H 55NO 7	541.4	11.93	0
PC(16:0/15:1(9Z))_RT2		7.226633	6.831486		7.027118	7.086036	7.342872			5.888625	5.162879			6.518829	7.03739	6.940205	6.840796		6.83614		8.041732		7.376851	7.042006	PC(16:0/15:1(9Z))_RT2	INCHIKEY:UPVBGIUAKUZSSB-HTWJHTIYSA-N	C 39H 76NO 8P	717.5	15.88	0.93
Luteorin 7-(2''-sulfatoglucoside)_RT1	7.748082	7.866414		7.793466	7.10883	7.089026	7.771931	6.853369	7.304595	7.386144		6.981648	6.664133	7.817171	7.895088	7.819738	8.202465	7.109676	6.363771	6.825228		6.96426	6.958696	6.856852	Luteorin 7-(2''-sulfatoglucoside)_RT1	INCHIKEY:RADMEXUHLCJBEW-NFRVFMFJSA-N	C 21H 20O 14S	528.1	6.25	0.25
Ophiopogonin C'_RT4				7.045149	7.266019				7.559155	7.947976				7.580053	7.355513	7.295687			7.990695			8.048489			Ophiopogonin C'_RT4	HMDB:HMDB29312	C 39H 62O 12	722.4	10.63	0.95
4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone_RT2	7.080894	7.073828		6.757433	6.615424	7.027116			6.534021						7.478198		7.490862	7.527163			6.545052				4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone_RT2	HMDB:HMDB40761	C 20H 24O 3	312.2	14.02	0.17
17a,21-Dihydroxypreg-nenolone_RT2									9.91453																17a,21-Dihydroxypreg-nenolone_RT2	HMDB:HMDB06762	C 21H 32O 4	348.2	3.54	0.47
cis-9,19-epoxy-3Z,6Z-heptadecadiene_RT3	6.402415		6.831965						7.364479					6.326987		6.668451	6.828613	6.821376	6.844346						cis-9,19-epoxy-3Z,6Z-heptadecadiene_RT3	INCHIKEY:XKXHPEFHBVBMGF-DPTWWRMPSA-N	C 17H 30O	250.2	11.22	0.17
LysoPE(0:0/18:3(6Z,9Z,12Z))_RT2	7.28584		7.247802	7.515688	7.109424	7.707671			6.985143	7.031125	6.833339	7.366113	7.937274		7.394726		7.536242	7.424609		7.044045		7.054555	7.570213		LysoPE(0:0/18:3(6Z,9Z,12Z))_RT2	HMDB:HMDB11478	C 23H 42NO 7P	475.3	10.22	0.44
9-keto lauric acid_RT5								7.951298					6.705648			9.439325	6.911566	9.509756	8.052138		7.927361		7.899835		9-keto lauric acid_RT5	INCHIKEY:RGTQITVBYIOWHV-UHFFFAOYSA-N	C 12H 22O 3	214.2	11	0.03
Cluster of Dihydrodigoxin_RT2	4.638857		5.363095		4.757139		5.202432						6.082809	6.487191	6.509113	5.422482			6.7512	6.450356	6.78843	6.638722	5.520805		Cluster of Dihydrodigoxin_RT2	HMDB:HMDB41879	C 41H 66O 14	782.4	14.25	0
Dihydrodigoxin_RT2	4.638857		5.363095		4.757139		5.202432						6.082809	6.487191	6.509113	5.422482			6.7512	6.450356	6.78843	6.638722	5.520805		Dihydrodigoxin_RT2	HMDB:HMDB41879	C 41H 66O 14	782.4	14.25	0
SQDG 32:6							5.202432												6.7512	6.450356	6.78843	6.638722	5.520805		SQDG 32:6	INCHIKEY:LHDYOBWJKWSBBT-ZBICCQLKSA-N	C 41H 66O 12S	782.4	14.11	0
Thesinine 4'-O-glucoside_RT3	8.16503				7.366193	7.666264							8.01457				7.509566	7.619433		7.375696		7.643693			Thesinine 4'-O-glucoside_RT3	HMDB:HMDB39900	C 23H 31NO 8	449.2	9.87	0.8
NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one_RT8	6.990826	7.700525	7.785776	8.375758	7.86776		8.323853	7.559462	7.363971	7.5906	5.973119	7.508538	7.873338		7.663683		7.046009	6.920819	7.695895	7.673114	7.102648	6.99037	6.619075	6.796762	NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one_RT8	INCHIKEY:MXKGQHAVANZONW-UHFFFAOYSA-N	C 15H 12O 7	304.1	16.13	0.68
SQDG 41:1	5.713259			7.085643	6.90548		6.586289	6.665931		5.748364					5.697564		4.770298		6.93042	7.564553	6.973633	9.370776	7.383316	8.531106	SQDG 41:1	INCHIKEY:SYWPXQHVUIPDHP-CBNPPNCGSA-N	C 50H 94O 12S	918.6	16.51	0
myriocin_RT1	7.988199	7.348812	7.766359	7.382245	7.853098	7.535354	6.731542	5.256726	7.941775	6.426197		6.638448	7.235776	7.651256	7.366195	7.731996	7.511514	7.543322	7.589832	7.175904	6.546856	7.211668	7.094664	6.502548	myriocin_RT1	INCHIKEY:ZZIKIHCNFWXKDY-GNTQXERDSA-N	C 21H 39NO 6	401.3	8.49	0.06
Phytosphingosine_RT4	6.635694	6.55614					6.66503							6.322024	6.397721			6.998082		6.96927	7.035022				Phytosphingosine_RT4	INCHIKEY:AERBNCYCJBRYDG-UHFFFAOYSA-N	C 18H 39NO 3	317.3	12.95	0.28
5-Hydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone_RT2							6.067511			6.794495	6.889102									6.771251	6.660911	7.045119	6.662068		5-Hydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone_RT2	INCHIKEY:DYYGGFDQLZIZEE-UHFFFAOYSA-N	C 21H 20O 5	352.1	13.41	0.06
Mangiferdesmethylursanone_RT4		6.737844	6.705267			6.69357	6.609467			6.79076				6.364898			6.8672			6.758097	6.965926	6.703244	6.945188		Mangiferdesmethylursanone_RT4	HMDB:HMDB36018	C 29H 48O 2	428.4	20.75	0.82
Prenyl apiosyl-(1->6)-glucoside	6.472092	6.664848	7.095872	6.881527	6.824252	6.641733	6.801601	6.820513	6.436701	6.598213	6.524878	6.608543	6.9246	6.511316	7.105594	5.929136	6.673376	6.781995	7.227793	7.763153	6.657187	7.619702	6.683951	6.959833	Prenyl apiosyl-(1->6)-glucoside	HMDB:HMDB31956	C 16H 28O 10	380.2	6.86	0.24
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone_RT1	6.632687		6.167302	7.117759	5.904857	6.650508		6.133508					6.93905	6.684991	6.960462	6.46674	6.580678	7.227918		6.243885	5.921268				2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone_RT1	HMDB:HMDB35995	C 29H 46O 4	458.3	10.66	0
Lophirone J_RT3							6.685565	7.369046	6.912058	7.035762	7.307859	7.132522							7.225861	7.123661		7.095617	7.044946	7.455573	Lophirone J_RT3	INCHIKEY:GIIGHMRSPFEORX-DEOSSOPVSA-N	C 25H 20O 5	400.1	14.09	0
Cluster of 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	8.692618	7.726443	7.93431	8.706633	8.770242	7.72652	7.317401	7.33783	7.286122	7.363463	7.085917	7.458027	7.311856	7.380623	7.401581	7.887995	7.410965	7.73029	7.37855	7.553563	7.648997	7.486362	7.499554	7.580529	Cluster of 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	HMDB:HMDB29525	C 21H 26O 4	342.2	10.83	0
7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	7.316698	7.321853	7.682178	7.237846	7.977674	7.223314	7.154751	7.226486	6.931951	6.717151	6.667819	7.313869	6.849926	6.551137	7.090629	7.251057	7.170927	7.292607	7.20557	7.392919	7.3694	7.383855	7.408184	7.317422	7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone	HMDB:HMDB29525	C 21H 26O 4	342.2	10.83	0.03
2,3-Dinor-TXB2_RT5	8.673947	7.508972	7.578169	8.691619	8.693888	7.562905	6.812079	6.692226	7.032434	7.252327	6.877004	6.908996	7.127965	7.311019	7.110251	7.774086	7.038957	7.53305	6.895137	7.043794	7.32542	6.809086	6.777691	7.237944	2,3-Dinor-TXB2_RT5	HMDB:HMDB02904	C 18H 30O 6	342.2	10.72	0
10-hydroxy-hexadecan-1,16-dioic acid_RT2	7.589841	7.305409	7.193494	7.360032	7.275373	7.601084	7.095663	6.891726	7.439248	6.84019	6.144489	6.867764	6.942184	6.917598	7.214139	7.104246	7.519923	7.564486	7.290713	7.294371	7.30708	7.548515	7.652744	7.366251	10-hydroxy-hexadecan-1,16-dioic acid_RT2	INCHIKEY:BNKCVLYEVLBHCL-UHFFFAOYSA-N	C 16H 30O 5	302.2	10.99	0
2'',6''-Di-O-acetylononin_RT2								7.127006		6.718401		6.839353									6.777925		6.613198		2'',6''-Di-O-acetylononin_RT2	HMDB:HMDB39925	C 26H 26O 11	514.1	8.96	0.47
PE(15:0/12:0)										5.267455												6.885367	4.592102	6.003819	PE(15:0/12:0)	INCHIKEY:ZNNBKAPBHPPFJO-SSEXGKCCSA-N	C 32H 64NO 8P	621.4	16	0.01
MLS001159058-01!1-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]piperidine-4-carboxamide	7.276088	7.122738	7.176692	6.817736	7.087277	7.072778	7.056068	6.791827	6.807591	7.099401	6.837562	7.159908	7.150195	7.420263	7.300303	6.910349	7.466159	7.121579	6.434316	6.750259	6.723304	7.262419	7.063049	7.04169	MLS001159058-01!1-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]piperidine-4-carboxamide	INCHIKEY:XPFXBPDMMJFGSV-UHFFFAOYSA-N	C 21H 26N 2O 5	386.2	1.78	0.01
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT1	9.042694	8.881325	9.132278	9.419497	8.485586	8.583108	8.808825	8.765862	8.52358			7.993518	9.28038	8.963535	9.365573	8.291742		8.565851		8.675233	8.428322			7.429137	1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT1	HMDB:HMDB31670	C 6H 10N 2O 3	158.1	1.17	0
PI(15:0/16:0)_RT3	7.073825	6.907662	7.023621	6.996235	6.755224	6.570206		6.909093					7.314255	7.256495	7.438338	6.832354	6.567319	6.971476	6.130609	7.141597	6.355692	4.831227	7.157725		PI(15:0/16:0)_RT3	INCHIKEY:JALDXLTZFMFDKA-QETKDSMISA-N	C 40H 77O 13P	796.5	19.93	0
4-amino-5-hydroxymethyl-2-methylpyrimidine_RT11										8.467042													7.463977	8.467976	4-amino-5-hydroxymethyl-2-methylpyrimidine_RT11	INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N	C 6H 9N 3O	139.1	18.21	0.36
Prosogerin A_RT3		5.537473	6.578423	6.817056	6.854853		7.16782	7.250903	7.079344	6.928454	5.358751	6.802926	7.239321	6.941701	6.863038	7.112282	7.057978	8.090871	7.340249	7.279137	7.074036			4.560911	Prosogerin A_RT3	INCHIKEY:MAKXJHCYKKCQQY-UHFFFAOYSA-N	C 17H 12O 6	312.1	7.68	0
Cluster of 1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1	6.663539	6.61715	6.758331	5.341474	6.344478	6.66947	6.858058	6.788812	6.655245		6.750419	6.669523	5.078923	6.329289	5.941121	6.593473	6.274468	6.66215	6.708284	7.03599	6.840902	6.875153	6.942795	6.48526	Cluster of 1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1	INCHIKEY:AVARFDQWMABGGN-INUBLFLSSA-N	C 43H 74NO 6P	731.5	14.4	0.18
1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1	6.663539	6.61715	6.758331	5.341474	6.344478	6.66947	6.858058	6.788812	6.655245		6.750419	6.669523	5.078923	6.329289	5.941121	6.593473	6.274468	6.66215	6.708284	7.03599	6.840902	6.875153	6.942795	6.48526	1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1	INCHIKEY:AVARFDQWMABGGN-INUBLFLSSA-N	C 43H 74NO 6P	731.5	14.4	0.18
PE-NMe(18:1(9Z)/16:0)_RT1	6.663539	6.61715	6.758331	5.341474	6.344478	6.66947	6.858058	6.775778	6.655245		6.750419	6.669523	5.078923	6.329289	5.941121	6.593473	6.274468	6.66215	6.674447	6.871755	6.756642	6.801907	6.832677	6.48526	PE-NMe(18:1(9Z)/16:0)_RT1	INCHIKEY:WKYSALFADHRFOK-YWTUKGCKSA-N	C 40H 78NO 8P	731.5	14.5	0.22
PS(O-16:0/17:2(9Z,12Z))								5.259576											5.583089	6.534138	6.08729	6.066044	6.29297		PS(O-16:0/17:2(9Z,12Z))	INCHIKEY:PYBKSJHXTIWVGG-CBIJSSGGSA-N	C 39H 74NO 9P	731.5	14.29	0
1,3-Octadiene_RT5	8.450005		8.600852		8.455477		8.551995	8.603968	8.457254	8.72212	8.520808	8.537075				8.539215	8.660376	8.624441	8.782202	8.805542	8.77742	8.743374	8.615993	8.512752	1,3-Octadiene_RT5	HMDB:HMDB40966	C 8H 14	110.1	8	0
PI 32:7	8.249541	7.519897	8.229146	6.796121	7.213902	6.431685	7.879173	7.915466	8.133446	7.068453	7.96696	7.834764	7.994882	8.356192	8.216098	7.384174	8.193293	8.062462	7.715445	8.112282	7.96656	7.925072	7.910679	7.878745	PI 32:7	INCHIKEY:ZVQOCQCWWPYJQK-DCIPGVCDSA-N	C 41H 65O 13P	796.4	9.98	0
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT5																			7.746779						5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT5	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	22.73	0.47
3-methyl-hexadecanedioic acid_RT3							7.274285	7.416538		7.120611							7.044447	7.453862		7.341863	7.097441	7.020785		7.448397	3-methyl-hexadecanedioic acid_RT3	INCHIKEY:RMCPRRDMUKXQID-UHFFFAOYSA-N	C 17H 32O 4	300.2	11.17	0.26
(4E,8E,10E-d18:3)sphingosine_RT1	7.331204	7.140017	7.237561	7.242381	7.319675	7.260579	6.815643	6.726252	7.613716	7.476267	7.033316	7.480338	7.262661	7.637947	7.595127	7.678156	8.042991	7.690414	7.548555	7.718592	7.6334	7.742306	7.44852	7.075804	(4E,8E,10E-d18:3)sphingosine_RT1	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	9.59	0.05
PG 36:5	6.900916	7.149824	7.285763	6.765719	7.029183	6.908446	6.598854	7.061105	5.172012				7.357972		7.587342	6.914745	6.66578	6.956886	7.475465	7.427436	7.400363	7.255233	7.009089	6.810331	PG 36:5	INCHIKEY:XRXFOWRAZHHONL-FIOFNAMESA-N	C 42H 73O 10P	768.5	14.78	0.01
Avocadenofuran_RT5	6.922484																6.748844			6.254314					Avocadenofuran_RT5	HMDB:HMDB30932	C 17H 28O	248.2	10.76	0.62
10Z-Pentadecenal_RT9	7.703252			7.64256		7.225708		7.657982	7.431925	7.769078	7.302109	7.339271	7.224815	7.6923	7.723278	7.661076	7.948329	7.980874	7.975499	8.004147	7.897438	7.912541	7.722651	7.481849	10Z-Pentadecenal_RT9	INCHIKEY:CQHGVQUJJPIQQW-WAYWQWQTSA-N	C 15H 28O	224.2	25.82	0.05
Bethanidine_RT2	6.925776	7.389448	7.33724			5.782205	8.883333	8.612103	8.662392	7.029587		8.238487		6.040644	5.899102		4.595212		6.47459	7.351182	7.071711	7.717292	7.536747	7.863138	Bethanidine_RT2	HMDB:HMDB14362	C 10H 15N 3	177.1	16.84	0
cis-5-Tetradecenoylcarnitine_RT2									6.608198							6.52763			6.731539	6.674575					cis-5-Tetradecenoylcarnitine_RT2	HMDB:HMDB02014	C 21H 39NO 4	369.3	13.05	0.12
5,7,3',4'-Tetramethoxyisoflavone_RT9	6.854668		6.840177		6.710928				6.633529						7.216277								6.680036	7.337815	5,7,3',4'-Tetramethoxyisoflavone_RT9	CASNO:40316-84-5	C 19H 18O 6	342.1	11.07	0.42
Epicatechin-(6'->8)-epicatechin_RT7							8.533247														7.905822				Epicatechin-(6'->8)-epicatechin_RT7	HMDB:HMDB32900	C 30H 26O 12	578.1	13.41	0.52
.epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT2								6.930002											7.10682		7.013802	7.319958	7.161227	6.782355	.epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT2	CASNO:1037597-83-3	C 16H 24N 4O 6	368.2	6.57	0
10E,12E-Tetradecadien-1-ol_RT10									7.851473					7.9417											10E,12E-Tetradecadien-1-ol_RT10	INCHIKEY:SDYZTPJTAFFSCK-MQQKCMAXSA-N	C 14H 26O	210.2	29	0.56
1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol	6.434279	7.370911	7.320974	6.630849	6.642433	6.482389	7.340252	7.078624	7.255326	7.306644	6.894733	7.249982	7.244356	6.724736	6.901261	6.747001	6.607939	6.851505	7.030758	7.004426	7.440514	7.556713	7.301075	7.225801	1-O-alpha-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol	INCHIKEY:PMKXORXRGNPVFB-DCXRTHIBSA-N	C 40H 78O 8	686.6	16.19	0.03
Thesinine 4'-O-glucoside_RT4			7.46587	7.012524	6.917853	7.28341							6.770704		7.327841	6.736481									Thesinine 4'-O-glucoside_RT4	HMDB:HMDB39900	C 23H 31NO 8	449.2	11.37	0.08
Humilixanthin_RT3	5.16452	5.916951			6.133384	5.391579	6.498176	5.289443	6.37015	5.929073		5.825213	5.777213		5.868641	6.512321			5.782236	5.560127	5.924866	6.618333	6.48405	6.24951	Humilixanthin_RT3	HMDB:HMDB39123	C 14H 18N 2O 7	326.1	10.2	0.32
Carboceric acid	5.765193	7.029429	7.28853	7.336172	7.176773		7.779806	7.736495	7.477773	7.456815	6.402593	7.26374	7.745198		7.404919		7.172738	7.478252	7.799147	7.74765	7.680987	7.751971	7.742928	7.675312	Carboceric acid	INCHIKEY:VXZBFBRLRNDJCS-UHFFFAOYSA-N	C 27H 54O 2	410.4	15.88	0.36
2-Carboxy-5,7-dimethyl-4-octanolide_RT4	7.321048	8.58318	8.141942	8.04874		7.98661			7.764494			7.737346						7.285856	7.71357	6.767563			7.814327		2-Carboxy-5,7-dimethyl-4-octanolide_RT4	HMDB:HMDB30986	C 11H 18O 4	214.1	10.75	0.21
8-iso-PGF2alpha III-EA_RT1	6.679481		6.868071												6.826063			7.05621			6.739208	6.430851	7.155228		8-iso-PGF2alpha III-EA_RT1	INCHIKEY:XCVCLIRZZCGEMU-JJPTUHNDSA-N	C 22H 39NO 5	397.3	10.48	0.57
2'-Hydroxy-3,4,4',5-tetramethoxychalcone_RT4		6.90521		6.624711		7.070138	7.027583	7.012477		6.593683	7.430006		7.753526		7.219773	6.926477	7.271877	7.273515		7.658342			7.139077	7.114781	2'-Hydroxy-3,4,4',5-tetramethoxychalcone_RT4	CASNO:13745-26-1	C 19H 20O 6	344.1	11.7	0.82
N-Nonanoylglycine_RT5	7.88267	8.051597	8.177429	7.990367	8.067015	7.924474		7.524625		7.549056	7.447448		7.718084	8.024463	8.0521	7.822051	8.060431	8.002122					7.329834	7.430082	N-Nonanoylglycine_RT5	HMDB:HMDB13279	C 11H 21NO 3	215.2	11.26	0
(2,2-Diethoxyethyl)benzene_RT3	7.912395	8.049937			8.248877	8.154749							7.980887	8.306192		8.288291	8.525659	8.464466							(2,2-Diethoxyethyl)benzene_RT3	HMDB:HMDB41610	C 12H 18O 2	194.1	7.48	0
Pirbuterol_RT2	7.831466	7.925992	7.98271	8.109644	8.227764	7.972374	8.137912	8.096334	8.054178	8.164761	7.645791	8.071505	7.842812	7.92803	7.963765	8.008192	8.154811	8.06334	8.164533	7.863916					Pirbuterol_RT2	HMDB:HMDB15407	C 12H 20N 2O 3	240.1	3.05	0
gamma- 6(7)-EpODE_RT15			7.773577		8.110494			7.387537	8.084808	7.518329	7.25091	7.342709			7.433419	7.887746		7.364226	7.677256	7.076781	7.451727	6.506072		7.814715	gamma- 6(7)-EpODE_RT15	INCHIKEY:OZPPQSOXVISEGQ-HZJYTTRNSA-N	C 18H 30O 3	294.2	15.51	0.86
11alpha-ethyl-1alpha,25-dihydroxyvitamin D3 / 11alpha-ethyl-1alpha,25-dihydroxycholecalciferol_RT2	6.597415	6.455827	6.392919	6.538885	6.537369	6.109613	5.597883	5.846106	5.491146	5.953807			6.858065	6.552532	6.670659	6.431803	6.662974	6.738053	5.801669	5.34883	6.230582	6.398352	6.505895	5.893899	11alpha-ethyl-1alpha,25-dihydroxyvitamin D3 / 11alpha-ethyl-1alpha,25-dihydroxycholecalciferol_RT2	INCHIKEY:BNJQRWCYMKFGNS-AOFGDPGASA-N	C 29H 48O 3	444.4	20.73	0
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate_RT2	6.821035	7.142964	7.23753	6.909828	7.144823	7.274181	6.971456	6.95114	6.869328	7.480069	6.924897	7.23136	7.061667	6.641968	7.089364	6.878925	6.936346	6.92214	7.46939	7.001427	6.833481	7.060911	7.210565	6.858467	Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate_RT2	HMDB:HMDB32796	C 13H 18O 5	254.1	7.84	0.64
Avocadene 2-acetate_RT8	8.479493				8.553423	8.47658	8.102297	8.239509	8.365966	8.338902				8.074014	8.228837	8.453723		8.585049	8.571977			8.227873	7.900852	8.08824	Avocadene 2-acetate_RT8	HMDB:HMDB31044	C 19H 36O 4	328.3	15.42	0.88
D-erythro-Sphingosine C-20_RT1	6.302764	6.343352	6.23816	6.158978	6.618225	6.249297	5.4823	5.076039	6.066924				6.289125	6.931273	6.409582	6.686549	6.784754	6.693142		5.139784	5.518416	5.241346	5.331846	4.763665	D-erythro-Sphingosine C-20_RT1	CASNO:6918-49-6	C 20H 41NO 2	327.3	12.29	0
Glutamyl-Glutamine_RT1	7.52385		7.473455		7.386806	7.600728	8.097603	7.625988	7.121016	6.67561	6.505652		7.606518	8.305615		7.216662		7.511791	7.35603	7.532256	7.388606	7.611334	7.488154	7.377343	Glutamyl-Glutamine_RT1	HMDB:HMDB28817	C 10H 16N 3O 6	274.1	1.8	0.42
32:6(14Z,17Z,20Z,23Z,26Z,29Z)_RT2		6.960245			7.175414								7.498181												32:6(14Z,17Z,20Z,23Z,26Z,29Z)_RT2	INCHIKEY:HIKGLCYKBLODNY-KUBAVDMBSA-N	C 32H 52O 2	468.4	12.88	0.62
6,10,14-octadecatrienoic acid_RT16		8.023779	7.812474				7.610137				7.514707	7.517859		7.540246											6,10,14-octadecatrienoic acid_RT16	INCHIKEY:QWIGRJKFODXCPT-UJIFBZJGSA-N	C 18H 30O 2	278.2	15.89	0.09
Benzyl gentiobioside_RT3							6.75841	6.918298			7.511114								6.872128			6.740803			Benzyl gentiobioside_RT3	HMDB:HMDB41515	C 19H 28O 11	432.2	7.63	0.55
(E)-3-(2,3-Dihydroxyphenyl)-2-propenoic acid_RT8					7.595158					7.056501			6.61719												(E)-3-(2,3-Dihydroxyphenyl)-2-propenoic acid_RT8	HMDB:HMDB32057	C 9H 8O 4	180	9.85	0.6
PS(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))_RT1	7.583447	7.784234					7.141175	6.849385	6.270854					7.651724	7.597017				7.130549			7.1544			PS(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))_RT1	INCHIKEY:VZHLHPPHMMEWPB-YIYJTHGPSA-N	C 46H 80NO 10P	837.6	14.03	0.15
Isopropyl_laurate_RT3	7.649047		8.049791		8.031115	7.506044	8.744106	8.848155	8.648503	8.855096	8.404772	8.692225	8.517574	7.742743	8.062653	7.766375					8.854834	8.817812		8.745335	Isopropyl_laurate_RT3	HMDB:HMDB59820	C 15H 30O 2	242.2	15.5	0.06
4,8-dimethyl-pentadecanoic acid_RT12	7.484968	7.754083	7.70179	7.66209	7.580237	7.50136		7.888624	7.812765	8.067601	7.14629	7.716683	7.939815	7.777951	7.71403	7.766817	8.016709	7.91743	8.43051	8.42193	8.047056	8.35292	7.859333	8.1902	4,8-dimethyl-pentadecanoic acid_RT12	INCHIKEY:DNABEQSTCCBXAX-UHFFFAOYSA-N	C 17H 34O 2	270.3	16.86	0.05
Licoagrochalcone A_RT2								4.897439									5.615447			7.02022		5.453758	4.624229		Licoagrochalcone A_RT2	INCHIKEY:TVUGLERLRIQATC-BJMVGYQFSA-N	C 20H 20O 4	324.1	14.48	0.63
16,16-dimethyl-PGF2beta_RT2	7.79517			7.817308	7.084719								7.272733				7.41364	7.40926							16,16-dimethyl-PGF2beta_RT2	INCHIKEY:YMRWVEHSLXJOCD-OPVFONCOSA-N	C 22H 38O 5	382.3	9.78	0.38
Ethyl 2-furanyl diketone_RT9	8.610977					8.676884		9.013159		9.026361	9.375401	8.849122			8.808679	8.820539						8.837434			Ethyl 2-furanyl diketone_RT9	HMDB:HMDB32919	C 8H 8O 3	152	26.84	0.08
2-Phenylethanol, glucuronide	5.508202	7.232258	6.827586	5.785951	7.205622	5.362564	6.948682	7.614423	6.812038	7.124157	7.26895	7.199235	5.752414	5.79385	6.461683	5.865565	7.156615	5.767607	7.026968	6.846272	7.141973	6.656941	6.874365	6.869309	2-Phenylethanol, glucuronide	CASNO:18997-55-2	C 14H 18O 7	298.1	7.31	0.13
MLS001304044-01!_RT4							6.117456	7.433597	6.518731	6.961853	7.281866	7.019704		5.263441					5.953278	6.995802	6.727372	6.971737	6.614671	7.235552	MLS001304044-01!_RT4	INCHIKEY:KWMXKEGEOADCEQ-OIBNZEGGSA-N	C 18H 36Cl 2N 2O 6S	478.2	11.53	0
Desglucocoroloside							6.549876	6.612689	6.569012	6.747864	6.551017	6.706503	5.357591				6.804985		6.746809	6.635568	6.196254	7.027756	6.579437	6.820199	Desglucocoroloside	HMDB:HMDB33709	C 29H 44O 7	504.3	15.72	0
24-Nor-5beta-cholane-3alpha,12alpha,22,23-tetrol_RT3		7.375638	7.897222											7.308843		7.443632	7.439342	7.247985							24-Nor-5beta-cholane-3alpha,12alpha,22,23-tetrol_RT3	INCHIKEY:MEGHYHKXGSKUIU-FFRQVMGHSA-N	C 23H 40O 4	380.3	10.71	0.02
Cluster of Didymocalyxin B_RT5		6.656409				6.783245	6.794528	6.926826	6.629078	8.57603	8.61425	8.596989	8.031444	7.848571	8.658783		7.58223	7.648674	7.028133	9.349589	7.402884	8.057434	7.010316	8.228419	Cluster of Didymocalyxin B_RT5	INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N	C 28H 22O 7	470.1	7.11	0
Didymocalyxin B_RT5		6.656409				6.783245	6.794528	6.926826	6.629078	8.474691	8.525988	8.596989	6.424469		5.273092		5.348484	5.35015	7.028133	7.012153	6.979782	6.959206	7.010316	8.228419	Didymocalyxin B_RT5	INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N	C 28H 22O 7	470.1	7.11	0
Pongamoside B_RT2										8.473104	8.524481	8.595762												8.216453	Pongamoside B_RT2	INCHIKEY:BCMOCRMQUUKQHC-UAYPHJAASA-N	C 24H 22O 10	470.1	7.1	0
Didymocalyxin B_RT4										7.894334	7.878857		7.92775	7.449853	7.656593		7.579687	7.646484		7.254508	7.197035	7.143267			Didymocalyxin B_RT4	INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N	C 28H 22O 7	470.1	6.91	0.01
14S-Methyl-8Z-hexadecenal_RT2	6.75612	6.689193	6.698564	6.6226	6.67682	6.581953			6.869318	7.562439		6.728515		6.53855	7.195899	6.938916	7.250323					6.855725		6.713102	14S-Methyl-8Z-hexadecenal_RT2	INCHIKEY:HSGUJTMCFWXGAP-WVRJYTFGSA-N	C 17H 32O	252.2	10.18	0.62
3-oxo-pentadecanoic acid_RT3		7.719561		7.25006				7.295415	7.242228			7.180526	7.130793				7.734823	7.572399	7.132824	7.720622	7.576539			7.395741	3-oxo-pentadecanoic acid_RT3	INCHIKEY:CJTNJZWHYGHVCD-UHFFFAOYSA-N	C 15H 28O 3	256.2	10.45	0.39
4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside_RT10			8.844193				7.611505											8.442965							4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside_RT10	INCHIKEY:RSSFJTCTULDRID-XWXDNGEDSA-N	C 27H 30O 15	594.2	13.93	0.6
3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT6								6.864498																	3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT6	HMDB:HMDB36404	C 32H 52O 3	484.4	15.33	0.47
MLS001146929-01!_RT2	6.468011	6.821401	6.904606	7.069612	7.365669	6.772804	6.721474	4.905079	6.528493	6.621933	6.835439	6.498519	7.035907	6.201144	6.101846		7.069843	6.73451		6.335072	6.85746				MLS001146929-01!_RT2	INCHIKEY:RGCVKNLCSQQDEP-UHFFFAOYSA-N	C 21H 26ClN 3OS	403.1	7.47	0.04
1-Heptadecene-4,6-diyne-3,9-diol_RT2														7.349853	7.49197	6.929918									1-Heptadecene-4,6-diyne-3,9-diol_RT2	HMDB:HMDB38782	C 17H 26O 2	262.2	8.51	0.02
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT1	6.591861	6.537333	6.461372	6.622985	6.790432	6.511273	6.872597	8.597985	7.644515	6.479818	8.731611	6.370371	5.588773	6.282366	7.744784	6.724801	7.877495	7.61872	6.94372	6.208349	8.171295	6.830877	6.678903	5.968847	1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT1	HMDB:HMDB34879	C 12H 24N 2O 7	308.2	1.22	0.48
4E,14Z-Sphingadiene_RT4		8.983845		8.593861	8.953759					8.512131				8.5667	8.99488	8.829544		8.928175	7.966958	8.371134	8.929069	8.876759	8.814554	8.714517	4E,14Z-Sphingadiene_RT4	INCHIKEY:KWDXKYNWAKMLKK-YQDZIVAPSA-N	C 18H 35NO 2	297.3	11.14	0.34
10Z,12E-Hexadecadienyl acetate_RT3	8.042102	8.008206	7.813786		8.025325	8.090529	7.82752	7.691558	8.295977	8.394615				7.97473	7.995208			8.351545	8.571885	8.122005	8.136004			8.044964	10Z,12E-Hexadecadienyl acetate_RT3	INCHIKEY:CMCBHGAXGCXMIP-MDAAKZFYSA-N	C 18H 32O 2	280.2	10.2	0.58
LPA(0:0/16:0)_RT6		6.542968	7.081178		4.761307	4.899917	7.618075	7.125113	7.589569	6.967508	6.239241	7.146061				7.293706	6.957909	7.153606	5.369976	7.013343	6.795242	7.191081	6.953154	7.15259	LPA(0:0/16:0)_RT6	HMDB:HMDB07849	C 19H 39O 7P	410.2	16.38	0
16-Epiestriol_RT3														6.86869	7.660735	6.436931		6.870736							16-Epiestriol_RT3	CASNO:547-81-9	C 18H 24O 3	288.2	9.62	0.06
6-C-(3-Hydroxyisopentyl)eriodictyol_RT5					6.311284		6.402176	6.667603	6.478452	7.575421	6.523598	6.906756		6.362677	6.484331		5.700469	5.476416	6.883246	6.408337	6.762031	6.414738	5.871385		6-C-(3-Hydroxyisopentyl)eriodictyol_RT5	INCHIKEY:AUWAYTAMBAVTLA-UHFFFAOYSA-N	C 20H 22O 7	374.1	10.18	0
N-(1-Deoxy-1-fructosyl)isoleucine_RT2	6.640429	6.456174	6.586674	6.545557	6.890238									6.770061	6.857704	7.152411	7.010422	6.928476	6.648606						N-(1-Deoxy-1-fructosyl)isoleucine_RT2	HMDB:HMDB39780	C 12H 23NO 7	293.1	2.56	0
Rosmaricine_RT2	6.701146	6.432127	6.486376	5.115022	5.27976	5.842305	5.839788	7.324296	7.068012	6.938016	6.5888	4.949132	7.743811	7.537164	7.217819	6.396103	6.784363	6.749998	7.647346	7.013175	6.552131	6.545588	7.543169	7.080945	Rosmaricine_RT2	HMDB:HMDB41446	C 20H 27NO 4	345.2	15.27	0.01
1,3-Octadiene_RT2													8.082576		8.528197										1,3-Octadiene_RT2	HMDB:HMDB40966	C 8H 14	110.1	4.47	0.05
6-Bromo-5E,9Z,13Z-docosatrienoic acid_RT4			6.797248								7.054352					6.681259									6-Bromo-5E,9Z,13Z-docosatrienoic acid_RT4	INCHIKEY:NAMWJEXZJJYVSY-DONPXYLZSA-N	C 22H 37BrO 2	412.2	15.25	0.63
9,10-Epoxyoctadecane_RT8	7.874933		7.934241	7.885441			7.949003	8.004464		7.995777	7.682919		7.541545	7.832056			8.079782	8.075808	8.088505	8.125648	8.095644	8.05509		7.84139	9,10-Epoxyoctadecane_RT8	INCHIKEY:WAEWJBWJSRGWFY-UHFFFAOYSA-N	C 18H 36O	268.3	25.43	0.59
5-Acetylamino-6-formylamino-3-methyluracil_RT2	4.423663	6.313331		6.606942	6.598496	6.373568	7.839144	8.105719	7.577178	7.277427	7.360938	6.876828	6.583875				7.765966	7.687757	8.405375	7.848248	7.705862	8.305889	8.312358	7.782809	5-Acetylamino-6-formylamino-3-methyluracil_RT2	HMDB:HMDB11105	C 8H 10N 4O 4	226.1	6.61	0
13Z-octadecene-9,11-diynoic acid_RT2	7.47199			7.420688										7.604368			7.830163	7.609751							13Z-octadecene-9,11-diynoic acid_RT2	INCHIKEY:ACHMRCSARDWYGC-WAYWQWQTSA-N	C 18H 26O 2	274.2	8.21	0.2
9,10-epoxy-13-hydroxy-11-octadecenoic acid_RT14												7.160818			6.468642										9,10-epoxy-13-hydroxy-11-octadecenoic acid_RT14	INCHIKEY:BWLQUNFALXKBSJ-BUHFOSPRSA-N	C 18H 32O 4	312.2	12.9	0.52
6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT1	6.748598	6.671844	6.900991	6.391492	6.587831	6.612144	6.961779	7.046713		6.552556	6.546691	6.533072	6.575684			7.087618			6.901151	7.030416	6.939219	6.781054		6.92535	6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT1	INCHIKEY:XVFSRVJYTDFHHZ-GCMZYXHCSA-N	C 13H 22	178.2	15.66	0.35
1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol_RT2	6.993357	6.914888	6.643095	6.54854	7.149158	7.237761	7.256593		7.143251	7.491557			7.528096	7.224413	6.911974	7.499816	7.221198	7.697199		6.477667	7.372827		5.618526		1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol_RT2	INCHIKEY:LZGFBUOYACLMKX-HTPMONNOSA-N	C 32H 50O 3	482.4	12.31	0.06
18:1(13Z)(17Me)_RT2	7.615438	7.522068	7.617207	7.600338	7.654579	7.415332	7.676667	7.632408	7.616969	7.314519	6.706263	7.026327	7.571396	7.840125	7.551473	7.865891	7.77977	7.658803	7.643053	7.748979	7.770973	7.621404	7.853377	7.697363	18:1(13Z)(17Me)_RT2	INCHIKEY:VZLBZMQNNQGVMW-BENRWUELSA-N	C 19H 36O 2	296.3	11.88	0
MG(16:0/0:0/0:0)[rac]_RT3	7.334503	7.314286	8.045927		7.977899	7.941148	7.162148		7.622592		6.979849							7.458613				7.451469	7.594244		MG(16:0/0:0/0:0)[rac]_RT3	INCHIKEY:QHZLMUACJMDIAE-UHFFFAOYSA-N	C 19H 38O 4	330.3	12.52	0.09
4E,6Z-Hexadecadienal_RT5	7.259246				7.408269		7.414618	7.645855	7.459971	7.422719				7.473986	7.658813							7.308341	7.259799		4E,6Z-Hexadecadienal_RT5	INCHIKEY:MOVXSJUPKNHSBK-JPYSRSMKSA-N	C 16H 28O	236.2	15.51	0.06
Vulgarole_RT13				6.925679			7.187358			6.956352						7.076267					6.852041				Vulgarole_RT13	HMDB:HMDB35085	C 12H 20O 3	212.1	15.58	0.84
Patchoula-2,4-diene_RT8		7.976134																	8.215167						Patchoula-2,4-diene_RT8	INCHIKEY:DPHLFUXQEZYZAP-JMSVASOKSA-N	C 15H 22	202.2	22.7	0.54
15-hydroxy-hexadecanoic acid_RT5	8.066005	8.218163	8.163121	7.598666	7.442565	7.755162	8.16937	8.526598	8.406859	8.670124	8.028876		7.117597			8.103188	8.086332	7.997174	8.273224	8.257981	8.466311	8.555987	8.295441	8.290309	15-hydroxy-hexadecanoic acid_RT5	INCHIKEY:WQPQDBIUAFINBH-UHFFFAOYSA-N	C 16H 32O 3	272.2	16.17	0
(2S)-5,7,3',4'-Tetrahydroxy-6-(1,1-dimethylallyl)flavanone_RT2							7.163199	7.63743	7.366916	7.72383	7.493254		6.938222	7.043097	6.729954	6.976269			7.678686	7.469207		7.574568	7.249405	7.250772	(2S)-5,7,3',4'-Tetrahydroxy-6-(1,1-dimethylallyl)flavanone_RT2	INCHIKEY:BDPWAJXXQWRYNV-HNNXBMFYSA-N	C 20H 20O 6	356.1	9.53	0.02
MLS002415725-01!_RT4							6.247962	6.552575	6.669851	6.887598	6.806265	6.890343		4.222188		4.687393			6.948579	6.426166	6.456648	6.882896	6.413389	6.827869	MLS002415725-01!_RT4	INCHIKEY:QUDWYFHPNIMBFC-UHFFFAOYSA-N	C 14H 14O 4	246.1	13.22	0
PG(8:0/8:0)	6.715994	7.006143	7.448842	6.828812	6.830634	6.133295	5.657589	6.300984	5.586305			4.895842	7.056601	7.001008	7.358286	7.009766	6.206855		6.19097	5.634597		5.911526	5.299061	4.871758	PG(8:0/8:0)	INCHIKEY:BQEXNLVNNRZNEI-VQTJNVASSA-N	C 22H 43O 10P	498.3	10.78	0
1-Propenyl 1-(1-propenylthio)propyl disulfide_RT1	7.39425	7.309483	7.182577	7.375493	7.379107	7.072078	6.653525	6.402311	6.860982	6.70679	5.625329	6.510181	6.319525	6.378118	6.004254	6.788822	7.181248	6.973847	6.170205	6.907878	6.88798	6.363674	6.405561	6.115713	1-Propenyl 1-(1-propenylthio)propyl disulfide_RT1	HMDB:HMDB38967	C 9H 16S 3	220	1.24	0
Debromoaplysiatoxin_RT2	6.524022	4.742223	5.216934	6.213731	6.187823	5.938265								5.841667											Debromoaplysiatoxin_RT2	INCHIKEY:REAZZDPREXHWNV-YJHRSJNASA-N	C 32H 48O 10	592.3	15.36	0
(E)-1-Propenyl 1-(propylthio)propyl disulfide_RT4	8.643782	8.757313	8.779491	8.583414	8.644429	7.988198	8.866343	8.896631	8.723111	8.979229	8.621326	8.799271		8.553217	8.700169		8.86339	8.841326	8.94817	8.949429	8.956796	8.944028	8.889156	8.843513	(E)-1-Propenyl 1-(propylthio)propyl disulfide_RT4	HMDB:HMDB33072	C 9H 18S 3	222.1	10.73	0.23
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT3	6.816433		7.085078					7.149083	7.036896	6.585771		6.732658		6.791184	6.792128	6.550232	7.048242			7.132858		7.037943			5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT3	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	15.72	0.79
(9R,13R)-15,16-dihydro-12-oxo-10-phytoenoic acid_RT22												7.562258													(9R,13R)-15,16-dihydro-12-oxo-10-phytoenoic acid_RT22	INCHIKEY:DYAIBFMALFTKBR-HZPDHXFCSA-N	C 18H 30O 3	294.2	18	0.47
Entinostat					6.349166		6.973731	6.818761	6.878076	7.369152	6.839804	7.115669							6.918283	6.497932	6.928151	6.90176	5.846982	6.557364	Entinostat	CASNO:209783-80-2	C 21H 20N 4O 3	376.2	8.96	0
Cyclopassifloside II_RT2	6.606932	7.02008	7.389542	7.252431	7.597232	7.457118	6.115319	5.435465	6.431654	6.169634		6.537672	7.190508	7.288222	7.294102	6.95463	7.030048	7.275278	6.438411	6.521476	6.555569	6.28503	6.790789	6.645364	Cyclopassifloside II_RT2	HMDB:HMDB38389	C 37H 62O 11	682.4	13.54	0
Cluster of 6-Succinoaminopurine _RT5		6.896951	6.880601			6.791641	7.18759	7.168418	7.17547	7.40653	6.736518	7.010108			6.983693	6.975111	7.001252	7.105469	7.131425	6.991868	7.14101	7.56165	7.281437	7.057112	Cluster of 6-Succinoaminopurine _RT5	HMDB:HMDB13204	C 9H 9N 5O 3	235.1	20.65	0.01
6-Succinoaminopurine _RT5		6.896951	6.880601			6.791641	7.18759	7.168418	7.17547	7.40653	6.736518	7.010108			6.983693	6.975111	7.001252	7.105469	7.131425	6.991868	7.14101	7.56165	7.281437	7.057112	6-Succinoaminopurine _RT5	HMDB:HMDB13204	C 9H 9N 5O 3	235.1	20.65	0.01
Cys-Asn_RT4		6.896951	6.880601			6.791641	7.18759	7.168418	7.17547	7.261592	6.736518	7.010108			6.983693	6.975111	7.001252	7.105469	7.131425	6.991868	7.14101	7.161141	7.281437	7.057112	Cys-Asn_RT4	INCHIKEY:AYKQJQVWUYEZNU-UHFFFAOYSA-N	C 7H 13N 3O 4S	235.1	20.74	0
Docosanedioic acid_RT15			8.959742			8.703889				9.11538	8.760396				8.871731					9.100354					Docosanedioic acid_RT15	INCHIKEY:DGXRZJSPDXZJFG-UHFFFAOYSA-N	C 22H 42O 4	370.3	26.9	0.59
alpha-Ionene_RT14	6.766291	7.498981								6.893796	6.860421	7.01713		6.893584											alpha-Ionene_RT14	HMDB:HMDB59826	C 13H 18	174.1	15.72	0.04
Leucine enkephalinamide_RT1							6.301988	7.39103	5.58778	6.763593	6.837729	6.475788							7.150844	5.177225	5.900487	6.841361	6.94283		Leucine enkephalinamide_RT1	CASNO:60117-24-0	C 28H 38N 6O 6	554.3	6.47	0
4,8 Dimethylnonanoyl carnitine_RT7		7.155389	7.607193	8.073032				7.099656	8.043573		7.756582	7.880479	8.113226	8.074606	7.637357				7.552933		8.13842	7.901134	7.844301		4,8 Dimethylnonanoyl carnitine_RT7	HMDB:HMDB06202	C 18H 35NO 4	329.3	10.97	0.41
1a,1b-dihomo-PGJ2_RT2												10.44755													1a,1b-dihomo-PGJ2_RT2	INCHIKEY:BVXBMWOFDUUSEM-VADMTLSYSA-N	C 22H 34O 4	362.2	2.87	0.47
Quercetin_RT1	7.385646	7.698656	7.55085	7.053758	7.77502	6.424441	6.65934	7.443084	7.671053	7.604778	7.198648	7.219077	7.439692		7.963383		7.761895	7.635505	7.414394	6.431157	5.886654	6.7263	6.701878	6.937123	Quercetin_RT1	CASNO:117-39-5	C 15H 10O 7	302	5.5	0.81
Quercetin 3-(6''-malonylgalactoside)	6.533988	6.528239	6.964388	7.056109	7.374639	6.968251	6.379251	6.398999	6.213656	4.957692		5.77886	6.494083	6.670349	7.01014	6.64891	6.32724	6.164993	4.588822	5.155987					Quercetin 3-(6''-malonylgalactoside)	INCHIKEY:NBQPHANHNTWDML-ZNIFOQHPSA-N	C 24H 22O 15	550.1	6.04	0
Pseudosindorin_RT3	7.076528	7.953629			6.728912				6.816754				7.042984		7.229104										Pseudosindorin_RT3	INCHIKEY:ZSMOFGFLBCKTKA-DAFODLJHSA-N	C 15H 12O 5	272.1	7.46	0.1
DGCC(16:0/20:5)							6.647896	6.918271	6.232855	6.114132		4.616866	6.529564	6.056532				4.954285	7.005669	7.111954	7.035394	7.092669	7.076414	7.03933	DGCC(16:0/20:5)	INCHIKEY:CDNUURCJZSISPR-HTBMTQFASA-N	C 46H 79NO 8	773.6	17.6	0
MG(16:0/0:0/0:0)[rac]_RT5	7.664865	7.370262	7.959193	7.475566	7.784724	7.789366		6.802271				7.185705	7.959259	7.624898	7.95844	7.454293	7.333578	7.461334	7.071477	7.144617		6.770901		6.70128	MG(16:0/0:0/0:0)[rac]_RT5	INCHIKEY:QHZLMUACJMDIAE-UHFFFAOYSA-N	C 19H 38O 4	330.3	13.62	0
N-palmitoyl threonine_RT2		6.772457	7.044126			6.824183		6.880488	6.891647			6.893144		6.838886	6.676686	6.710209	7.321336	7.055875	6.826653		7.264306	7.292349	7.150089		N-palmitoyl threonine_RT2	INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N	C 20H 39NO 4	357.3	9.31	0.59
Cytochalasin Npho_RT2			5.620811		5.119372		7.174184	7.539682	7.417567	6.917845	6.844102	6.806212			5.91476	5.411922	5.169117		6.76443	7.210415	6.251441	7.118219	6.829156	6.558249	Cytochalasin Npho_RT2	HMDB:HMDB35367	C 30H 39NO 5	493.3	12.43	0
Dimethyl ent-16alpha-kaurane-17,19-dioate_RT9								10.37206																	Dimethyl ent-16alpha-kaurane-17,19-dioate_RT9	HMDB:HMDB36315	C 22H 34O 4	362.2	25.22	0.47
1,2,3-Propanetricarboxylic acid_RT1	7.602175	7.629129	7.548256	7.831225	8.107711	7.32542	8.353127	8.030475	8.13578	8.304449	7.636901	8.23282	7.662903	7.327071	7.612154	7.777909	7.858566	7.541422	7.996717	8.160541	7.716991	8.313231	7.833966	7.83638	1,2,3-Propanetricarboxylic acid_RT1	HMDB:HMDB31193	C 6H 8O 6	176	1.15	0.06
Neopetasitenine_RT1	5.950032	5.071969	4.844814	4.820366	6.163666	5.517516	5.813628	6.100807	6.219032	6.419242	5.82001	6.34796		4.660867	4.958564	4.644445	4.591644	4.421699	5.827015	5.768489	6.052314	5.496426	4.921697	5.251211	Neopetasitenine_RT1	HMDB:HMDB30329	C 21H 29NO 8	423.2	8.88	0
PS(P-16:0/13:0)	6.526579	6.751289	6.890978	5.130214	6.657931	6.582405	6.712916	7.064411	6.625328	7.255337	6.769452	7.089198	6.887461	6.36112	6.616082	6.906896	6.404929	6.660209	6.924856	6.716292	6.798282		6.453933	6.596869	PS(P-16:0/13:0)	INCHIKEY:OXGZETUPCROIDN-MGBAONRBSA-N	C 35H 68NO 9P	677.5	14.78	0.21
Cluster of DGTS 42:4_RT1							7.608701	7.151059														7.800536		7.561022	Cluster of DGTS 42:4_RT1	INCHIKEY:QEZJOKPYZKMRFE-IJNNGPDESA-N	C 52H 93NO 7	843.7	15.62	0.04
DGTS 42:4_RT1							7.608701	7.151059														6.919918		7.561022	DGTS 42:4_RT1	INCHIKEY:QEZJOKPYZKMRFE-IJNNGPDESA-N	C 52H 93NO 7	843.7	15.62	0.08
PE 43:1							7.51395	7.039449														7.739236		7.037875	PE 43:1	INCHIKEY:FVNHTRUUQOFITG-VCRZNWGTNA-N	C 48H 94NO 8P	843.7	15.85	0.12
plasmenyl-PE 44:0							6.900986	6.506366														6.919918		6.90533	plasmenyl-PE 44:0	INCHIKEY:NAJHLNIZQDLXPF-FTIDKRAJNA-N	C 49H 98NO 7P	843.7	15.76	0.03
Apo-10'-violaxanthal_RT9	7.15827			7.00705	6.836843								7.650008	7.579209	7.944963	7.277042	6.83749	6.917388							Apo-10'-violaxanthal_RT9	HMDB:HMDB39018	C 27H 36O 3	408.3	17.36	0
Salviamalvin_RT1	7.180029	7.052467		7.178124	6.779868			7.065959	7.095682										6.981225	7.289665					Salviamalvin_RT1	INCHIKEY:QNMMYAPDZHKBLE-UHFFFAOYSA-O	C 42H 45O 21	885.2	7.7	0.11
PE(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))_RT2		6.57648												6.834582								7.288371			PE(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))_RT2	HMDB:HMDB09604	C 49H 80NO 8P	841.6	14.66	0.6
12-amino-dodecanoic acid_RT1	7.576044	6.837037	7.75404	7.880998	7.805112										8.113271	6.816739	7.708013	7.703753	7.733497		6.939499	7.65066			12-amino-dodecanoic acid_RT1	INCHIKEY:PBLZLIFKVPJDCO-UHFFFAOYSA-N	C 12H 25NO 2	215.2	9.23	0.36
Humulene epoxide II_RT10														7.873619		8.098577									Humulene epoxide II_RT10	HMDB:HMDB38210	C 15H 24O	220.2	28.89	0.55
MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0)_RT8										9.002052											9.098093				MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0)_RT8	HMDB:HMDB11580	C 23H 36O 4	376.3	26.82	0.56
Epidiosgenin_RT12			5.04548				6.19614		7.161086	6.811405		4.900623		4.870309	5.820149				6.306379	7.191472		6.411829	7.525344	6.421741	Epidiosgenin_RT12	INCHIKEY:WQLVFSAGQJTQCK-RFKRAQKKSA-N	C 27H 42O 3	414.3	20.78	0.05
Dodemorph_RT1	6.125552	5.71021	5.667912	5.771978	5.764771	5.968952	5.300717	5.634888	5.954533	5.70996	5.592162	6.438773	6.010373	5.777022	5.896	5.648865	6.658784	6.228397	5.670465	5.75757	5.744209	5.912555	7.314105	6.16788	Dodemorph_RT1	CASNO:1593-77-7	C 18H 35NO	281.3	10.53	0.27
Pratensein 7-O-glucoside_RT1	7.141925	7.236321	7.383785	7.590751	7.713712	7.389151	6.846896	6.765026	6.783764			6.764581	7.531376	7.212065	7.581039		7.61362	7.652659				6.423157			Pratensein 7-O-glucoside_RT1	INCHIKEY:FGAAKLDKKBMYCB-AKJGCJRBSA-N	C 22H 22O 11	462.1	6.78	0
Cluster of Avenestergenin B2_RT1	4.283803	6.619324	6.480932	6.611065	6.733232	6.086234	7.079552	5.813137		4.406769		5.30599	7.062968	6.369182	6.963377	6.862948	6.93188	6.942543	5.31797		5.994358				Cluster of Avenestergenin B2_RT1	HMDB:HMDB35266	C 37H 52O 6	592.4	11.98	0.01
Avenestergenin B2_RT1	4.283803	6.619324	6.480932	6.611065	6.733232	6.086234				4.406769		5.30599	7.012939	6.369182	6.963377	6.862948	6.93188	6.942543	5.239781		5.994358				Avenestergenin B2_RT1	HMDB:HMDB35266	C 37H 52O 6	592.4	11.98	0
agavoside A_RT4	4.283803	5.084558	6.238868	5.123435		6.086234	7.079552	5.813137					6.099632	6.120531	6.559127		6.295369	6.521365	4.534823		5.994358				agavoside A_RT4	INCHIKEY:NVCUAFIUMZCPGV-OOABTWBBSA-N	C 33H 52O 9	592.4	11.95	0.12
lysoDGTS 26:2_RT1			6.763608	7.388239		7.157711			7.264471					7.185429	4.768754										lysoDGTS 26:2_RT1	INCHIKEY:UTBIFLDTSMQJDK-QQHFCDNLNA-N	C 36H 67NO 6	609.5	10.92	0.34
ent-16b,19-Kauranediol 19-acetate_RT4		7.856034	8.143308			7.616085							7.25936	7.626263			7.938776	8.471101							ent-16b,19-Kauranediol 19-acetate_RT4	HMDB:HMDB36801	C 22H 36O 3	348.3	10.43	0.09
4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol_RT1			7.002682										6.599579	5.844978	6.817179				5.551567	4.862714	5.070849				4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol_RT1	INCHIKEY:MKMLAQLNFVFNRK-PUXRVUTHSA-N	C 30H 50O 2	442.4	12	0.01
Isoacitretin_RT3							5.116524	8.432342	6.149142		6.911587	6.175124							5.299409	7.713826	6.9827		6.359711	7.394456	Isoacitretin_RT3	HMDB:HMDB03039	C 21H 26O 3	326.2	12.88	0.07
N-Methylcalystegine C1_RT2	7.96155	7.931788	7.930289	7.967122	8.15163	7.778739		7.24475	7.61939	7.838566		7.220144	7.254897	7.776205	7.949125	7.717055			7.689791	7.917165	7.860873		7.246655	6.787675	N-Methylcalystegine C1_RT2	HMDB:HMDB36394	C 8H 15NO 5	205.1	1.16	0.02
L-Hexanoylcarnitine_RT6	6.500631		6.921927	5.803339	4.760478			4.828093	6.365472	6.77237		5.333435			5.813741	6.064342			6.438066	6.80033	6.842078	6.953597		5.305858	L-Hexanoylcarnitine_RT6	HMDB:HMDB00756	C 13H 25NO 4	259.2	15.98	0.39
Spinosin B_RT1		7.470485	7.582772	7.538522	7.627232									7.472552	7.571477	7.235452	7.327388	7.385603							Spinosin B_RT1	HMDB:HMDB37464	C 38H 40O 18	784.2	8.08	0.04
3-O-(.beta.-D-Galactopyranosyl)-D-glucopyranose_RT2		5.053673			6.721154			7.33045			6.727145	7.365879		4.216385	7.237347	7.507987	4.798504		7.266285	6.520495	6.856421	7.539288	6.953246	6.926276	3-O-(.beta.-D-Galactopyranosyl)-D-glucopyranose_RT2	CASNO:100430-40-8	C 12H 22O 11	342.1	2.46	0.28
Montecristin_RT3	7.315441	7.327718	7.443067	6.864725	7.182492			7.066133							7.583714	7.109114			7.110891	7.41048	7.40857	7.179572	7.022578	6.577313	Montecristin_RT3	HMDB:HMDB29795	C 37H 66O 4	574.5	14.83	0.06
Cohibin C	6.544507	6.752965	6.400292	6.511916		6.627679	6.91986	6.950005	6.478202				6.792374	6.887164		6.820155	6.006523	6.678171			6.798645	7.287929	7.054911	6.031215	Cohibin C	HMDB:HMDB35397	C 37H 68O 4	576.5	14.63	0.16
MLS001332559-01!Mefloquine hydrochloride51773-92-3_RT1	6.58919	6.19125	6.133154	6.055736	6.345601	5.781345	5.176811			5.221341	5.30133		5.066354	5.169673	5.87301	5.419363					4.812996				MLS001332559-01!Mefloquine hydrochloride51773-92-3_RT1	INCHIKEY:WESWYMRNZNDGBX-YLCXCWDSSA-N	C 17H 17ClF 6N 2O	414.1	2.76	0
12(13)Ep-9-KODE_RT1		7.421126	8.774745	8.420094	8.298612							7.602596	8.364696	8.590339	8.83069	8.223796	8.865978	8.680655							12(13)Ep-9-KODE_RT1	HMDB:HMDB13623	C 18H 30O 4	310.2	7.24	0
lysoDGTS 20:5_RT4																7.780002	6.734248								lysoDGTS 20:5_RT4	INCHIKEY:UTCILGFKLFSPCL-WMPRHZDHNA-N	C 30H 49NO 6	519.4	15.71	0.15
Vulgarole_RT14							7.304114	7.484185		7.094141		6.761121									7.212317		7.459276		Vulgarole_RT14	HMDB:HMDB35085	C 12H 20O 3	212.1	15.87	0.28
Peimisine_RT1	6.288269	6.182495	6.176786	5.872256	5.983858	4.884579		5.288984	5.899498				6.541909	6.995872	6.050644	6.596431	6.819345	6.920271	5.841315	6.272307	6.166376	5.185955	5.205968		Peimisine_RT1	CASNO:19773-24-1	C 27H 41NO 3	427.3	11.36	0
4-hydroxy-octanoic acid_RT1	8.322404		8.041065	8.215584	8.090914	7.729709	6.968343	6.871524			7.463535		7.996798	7.505694	8.146353	8.27337		7.559459	7.920869	8.526036			7.176471	7.617457	4-hydroxy-octanoic acid_RT1	INCHIKEY:ZRNOVONGMRDZEL-UHFFFAOYSA-N	C 8H 16O 3	160.1	10.99	0.25
Didodecyl 3,3'-thiodipropionate oxide	5.778975	6.345618	6.807846				7.097568	7.407478	6.951933	7.186207	7.273082	7.242375	5.172515	5.922585		7.337291		7.127284	7.234414	7.3966	7.128046	7.074004	7.17317	7.075096	Didodecyl 3,3'-thiodipropionate oxide	CASNO:17243-14-0	C 30H 58O 5S	530.4	16.08	0
3-Methoxyprostaglandin F1.alpha._RT5									5.008575										6.272187	6.453797	6.173561	6.34621	5.303931		3-Methoxyprostaglandin F1.alpha._RT5	CASNO:54432-43-8	C 21H 38O 6	386.3	13.03	0
Cluster of Egregiachloride B_RT2	7.167339	6.943316	7.353834	6.801751	7.543058	7.185181	6.763482	7.119151	7.208358	7.033186	7.370522	8.493141	6.668495	6.255179	6.616762	7.001273	7.332279	7.226435	7.05927	8.510571	7.247076	8.782933	8.818751	7.597076	Cluster of Egregiachloride B_RT2	INCHIKEY:HKOGBNDXDHPYJT-RLHIQTTISA-N	C 18H 29ClO 3	328.2	10.13	0.01
Egregiachloride B_RT2	4.369372		5.332405				6.030256	6.864884	7.037629	6.906038	7.315446	8.472713			6.153124		7.109596	6.712274	6.551389	7.279348	6.800295	7.537831	7.790251	7.458897	Egregiachloride B_RT2	INCHIKEY:HKOGBNDXDHPYJT-RLHIQTTISA-N	C 18H 29ClO 3	328.2	10.13	0
Verimol H_RT1	7.166647	6.943316	7.34968	6.801751	7.543058	7.185181	6.67473	6.765707	6.72031	6.437689	6.446453	6.674111	6.668495	6.255179	6.433769	7.001273	6.935586	7.067742	6.897779	8.484291	7.054981	6.919069	7.143893	7.032477	Verimol H_RT1	HMDB:HMDB36720	C 20H 24O 4	328.2	10.42	0.04
alpha-Ionene_RT4	8.024641		7.325953	7.140387	7.247258	7.54881							7.227942	6.974342	7.377604			7.491807							alpha-Ionene_RT4	HMDB:HMDB59826	C 13H 18	174.1	6.88	0.04
Corchorifatty acid F_RT1	8.222131	7.946478	8.31378	8.048421	8.37215	8.412883	7.701796		6.710415				8.202032	8.580953	8.295989	8.547505	8.566331	8.604306	8.043578	7.825367			7.626118	6.764688	Corchorifatty acid F_RT1	HMDB:HMDB35919	C 18H 32O 5	328.2	7.4	0
NCGC00380495-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one_RT2																		7.013153							NCGC00380495-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one_RT2	INCHIKEY:SEYOLRVULPTURM-IQXADPPTSA-N	C 35H 44O 21	800.2	8.17	0.47
1,3-Octadiene_RT1				8.426335																					1,3-Octadiene_RT1	HMDB:HMDB40966	C 8H 14	110.1	2.62	0.47
6-[5]-ladderane-1-hexanol_RT2					7.078917										7.453157	7.56149	7.894329	7.602872		7.429075		7.452843			6-[5]-ladderane-1-hexanol_RT2	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	9.59	0.01
Isovitexin 2''-O-arabinoside_RT6		7.881647	7.526201		7.457841		5.202836						5.058981	7.435711	7.279912	8.060188	7.69841		5.437453			6.132677			Isovitexin 2''-O-arabinoside_RT6	HMDB:HMDB37569	C 26H 28O 14	564.1	12.37	0.19
Phe-Ser-Arg	6.782871	6.65036	6.882439	6.722229	6.649232	6.647109				4.554435		5.318291	6.095572	6.706173	6.499161	6.481267	6.616093	6.568337	4.615932	4.659526	5.302454	5.237291	5.885879	5.305293	Phe-Ser-Arg	INCHIKEY:WEDZFLRYSIDIRX-UHFFFAOYSA-N	C 18H 28N 6O 5	408.2	10.77	0
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)_RT3													6.863207	6.400693		4.9778									DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)_RT3	HMDB:HMDB07734	C 39H 64O 5	612.5	17.96	0.01
Elenaic acid_RT5	6.77079	6.839768	6.831551		6.831781		6.663181	7.365222		6.987294	7.379779	7.431728		7.07322	7.356987			7.00969		7.263399	6.830426	7.15918	7.337537	6.941677	Elenaic acid_RT5	HMDB:HMDB39136	C 11H 14O 6	242.1	9.43	0.24
SQDG 30:4	6.604106	6.380806	6.523469	6.368814	6.414319	6.591722	6.951763	6.863099	7.101412	6.944024	6.775081	7.055958	6.986079	7.244872	6.809556	6.916782	6.884599	7.008204	7.00668	7.470133	7.48644	7.387975	7.185238	7.2168	SQDG 30:4	INCHIKEY:ZCYJRXWTFLIWQZ-CNFIQFGOSA-N	C 39H 66O 12S	758.4	10.96	0
NCGC00380572-01!4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol_RT1			7.013428				6.899794	7.342641	6.892414	6.72867	7.396087			6.884875				6.669388	7.27982		6.873723				NCGC00380572-01!4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol_RT1	INCHIKEY:KOWMJRJXZMEZLD-GKHNXXNSSA-N	C 22H 26O 8	418.2	8.12	0.15
5-Hydroxy-7,2',4'-trimethoxy-3',6'-diketoflavone_RT2	6.716041	8.098838	8.400051		6.746856		4.975598	7.58074			8.701825	8.417832				5.573497	6.602021		8.474201	6.638481	5.981166	6.44993		8.365675	5-Hydroxy-7,2',4'-trimethoxy-3',6'-diketoflavone_RT2	INCHIKEY:QAIQCPTUJVELPX-UHFFFAOYSA-N	C 18H 14O 8	358.1	4.09	0.18
(E)-2-Butyl-2-octenal_RT15			8.22402																			8.365561			(E)-2-Butyl-2-octenal_RT15	HMDB:HMDB38972	C 12H 22O	182.2	26.71	0.55
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside	6.616101	6.972686	6.8109	6.858353	7.137342	6.482454	6.888209	6.81218	6.750554	6.964891	6.487063	6.76256	6.786482	6.708317	7.042174	6.94558	6.497965	6.191148	6.723574	6.749509	6.789564	7.080543	6.81329	6.618853	(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside	HMDB:HMDB40636	C 26H 32O 11	520.2	9.01	0.79
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide_RT2							7.073731	6.965386	6.637486	6.887911	7.148037		5.837059						6.962446		6.793115	6.791886	6.82618	6.835405	4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide_RT2	HMDB:HMDB59974	C 18H 26O 12	434.1	7.11	0
1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2	6.562352	6.468378	6.89235	4.825544	6.709526	7.019018		5.270967		5.299705		6.620299	6.272022	6.686711	6.856926	6.862536	6.741537	6.655029	7.103046	6.517445	7.362198	4.603761	4.584213	5.51416	1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2	CASNO:30227-18-0	C 22H 45O 9P	484.3	16	0
PC(16:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))_RT2							7.482273	6.709893	7.233469	6.375416			5.39612			5.304903		5.470981	6.826854	8.353455	7.945875	7.94428	7.919775	7.494695	PC(16:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))_RT2	INCHIKEY:YQWFSBLEXGUMGO-GZXBEVTESA-N	C 44H 80NO 9P	797.6	16.51	0
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))			7.650747					5.669369		6.327376		5.89892		6.689187		6.680608	5.901029		6.325038	4.999389	5.918956		5.468018		PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))	HMDB:HMDB09702	C 49H 78NO 8P	839.5	15.13	0.75
Santene_RT3					8.870054										8.82275										Santene_RT3	HMDB:HMDB38140	C 9H 14	122.1	8.49	0.56
1-O-p-Coumaroyl-beta-D-glucose_RT1	6.892779	7.034836	7.434385	7.192144	7.27788	6.718195							6.495677	6.353932	6.786432	6.134139	6.005224	5.852571							1-O-p-Coumaroyl-beta-D-glucose_RT1	HMDB:HMDB36936	C 15H 18O 8	326.1	1.19	0
5a-Androst-3-en-17-one_RT1								6.152736					6.012154						4.583932	7.074581					5a-Androst-3-en-17-one_RT1	INCHIKEY:RJWNCDOWHNLVPF-HKQXQEGQSA-N	C 19H 28O	272.2	12.03	0.54
Ethyl (S)-3-hydroxybutyrate glucoside_RT1		7.198902	7.415527	7.379803					7.412957			7.240561					7.302698								Ethyl (S)-3-hydroxybutyrate glucoside_RT1	HMDB:HMDB31693	C 12H 22O 8	294.1	9.34	0.65
(Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne_RT7	7.396122	6.805682			7.127512	6.979131	7.799867	7.835538		7.522486	7.865297				7.476237		7.952724		8.096951	7.842977				7.791315	(Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne_RT7	HMDB:HMDB32688	C 12H 12S	188.1	15.68	0.87
3alpha,7alpha,12alpha-Trihydroxy-24-nor-5beta-cholan-23-al_RT4		8.133198	8.16909		8.337105	7.690711	8.52639	8.326572	8.659904		7.923129						8.222293	8.265465	8.338932				8.485943	8.331521	3alpha,7alpha,12alpha-Trihydroxy-24-nor-5beta-cholan-23-al_RT4	INCHIKEY:SKDHOFYKSFRFMA-ZTSBSJDLSA-N	C 23H 38O 4	378.3	16.43	0.14
2R-aminohexadecanoic acid_RT4		7.667553	7.660594			7.147019		7.544767		7.680657		7.671052				7.750542				7.777825		7.603579			2R-aminohexadecanoic acid_RT4	INCHIKEY:XELWBYCKQCNAGY-OAHLLOKOSA-N	C 16H 33NO 2	271.3	16.1	0.72
5,7-Dihydroxy-4H-1-benzopyran-4-one_RT2	6.819002	6.841361	6.57278	6.753941	6.657986	7.183336	6.119715	6.286317	5.873765	6.324872	5.593727	5.158551		6.794945	6.646475	6.910654	7.586226	7.470783	6.467762	6.359294	6.651209	4.653558	4.605793		5,7-Dihydroxy-4H-1-benzopyran-4-one_RT2	HMDB:HMDB32950	C 9H 6O 4	178	6.85	0
PA 31:5_RT2							5.298579	6.658774	6.153959	5.672812	4.839742	5.250899							6.208917	6.063161	5.752395	6.516998	6.238635	6.514927	PA 31:5_RT2	INCHIKEY:GTWJWLCROAMKTA-PAPFEBLCNA-N	C 34H 57O 8P	624.4	15.35	0
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT1	6.457099							8.163172	7.785629		8.002625								7.933691	7.539036		7.887333	7.624186		25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT1	INCHIKEY:ZBBMFEWVLJKYSU-JQJQXOMGSA-N	C 27H 38O 2	394.3	9.08	0.17
Axillarenic acid_RT7					7.462438			7.861076		8.444898		7.613424				8.081885		8.248081	8.313827	8.416703					Axillarenic acid_RT7	INCHIKEY:AKVZFALHMAASOY-KNTRCKAVSA-N	C 24H 46O 4	398.3	12.88	0.15
Galactose-beta-1,4-xylose_RT3							7.300693	7.908666			7.446809	6.984704							7.442505	7.334397	7.429804	7.213909			Galactose-beta-1,4-xylose_RT3	HMDB:HMDB11677	C 11H 20O 10	312.1	7.1	0.02
Vanilloloside_RT2	6.821807	6.742277	6.658722	6.74914	6.893481	6.418722	7.755144	7.68025	7.501756	8.520946	7.967195	7.690522	6.981275	6.98448	7.144368	7.579571	7.170691	7.062445	7.62835	7.58309	7.77589	7.613802	7.523716	7.488189	Vanilloloside_RT2	HMDB:HMDB32013	C 14H 20O 8	316.1	7.32	0
Edulisin I_RT1	5.940773	5.997561	5.018495	6.155047	5.060861		6.437799	7.046845	6.518817	6.804896	7.132441	6.972575		6.709808	6.413455		5.422749	4.695155	6.930037	7.001128	6.731606	7.097786	6.505765	6.676385	Edulisin I_RT1	HMDB:HMDB30594	C 28H 26O 8	490.2	11.53	0
Mahaleboside_RT2								5.627519			7.243481								6.264177	6.633957	5.750719				Mahaleboside_RT2	HMDB:HMDB32984	C 15H 16O 8	324.1	4.03	0.11
7-O-Methyltectorigenin 4'-O-glucoside_RT2	6.592039	6.994066	6.530085	6.843848	7.076315	7.063893							7.321999		6.600713	6.713502	6.995811	6.733796					4.936371		7-O-Methyltectorigenin 4'-O-glucoside_RT2	INCHIKEY:YIOGKKRAFIMIAE-PSIBPZGZSA-N	C 23H 24O 11	476.1	8.56	0
Avocadene_RT1																							6.443033	6.350784	Avocadene_RT1	HMDB:HMDB31042	C 17H 34O 3	286.3	10.69	0.01
12-Methoxy-8,11,13-abietatrien-20,11-olide_RT4		6.557548							6.420681					6.641078			7.126296			6.662631	6.585471	6.754934			12-Methoxy-8,11,13-abietatrien-20,11-olide_RT4	HMDB:HMDB38391	C 21H 28O 3	328.2	17.14	0.78
Nonacosanoic acid					5.369743		7.273478	7.278319	6.72189	7.001772		6.763266	7.14699				5.334037	4.951007	7.319206	7.262974	7.063307	7.191479	6.984312	6.86923	Nonacosanoic acid	HMDB:HMDB02230	C 29H 58O 2	438.4	16.2	0
PS(22:2(13Z,16Z)/14:0)_RT1	5.157763	6.015464	6.040018		5.776488	5.927585	6.156452	6.733122	5.8899				5.746617	6.685409	6.488118	6.424964	5.884706	6.100801	7.047458	6.965629	6.812601	6.932948	6.634114	6.282957	PS(22:2(13Z,16Z)/14:0)_RT1	INCHIKEY:WUYWGUMWHYNCES-OAWFJHOXSA-N	C 42H 78NO 10P	787.5	14.45	0
(±)-Camphoric acid_RT7		7.516996					7.862932			7.932339		7.329907	7.387822					8.153234	7.966405			8.013172	7.800858		(±)-Camphoric acid_RT7	HMDB:HMDB34491	C 10H 16O 4	200.1	11.17	0.8
7-hydroxy-10-heptadecen-8-ynoic acid_RT7					7.082157							6.639783								6.172403			4.907117	6.552618	7-hydroxy-10-heptadecen-8-ynoic acid_RT7	INCHIKEY:TWMRPCHSQJOLLE-UHFFFAOYSA-N	C 17H 30O 3	282.2	14.48	0.71
LAUROYLCARNITINE_RT2	7.10137	6.843954	6.800697	7.102059					6.627296	6.371966	6.548141	6.788447		7.068716		7.22974	6.954063			7.127681		6.346425	6.93159		LAUROYLCARNITINE_RT2	INCHIKEY:FUJLYHJROOYKRA-QGZVFWFLSA-N	C 19H 37NO 4	343.3	10.65	0.73
Prostaglandin A1 ethyl ester_RT1	8.591564		8.86321	8.622578	8.83343	8.61686							8.238502	8.706969	8.738427		8.78926	8.748288							Prostaglandin A1 ethyl ester_RT1	CASNO:93464-24-5	C 22H 36O 4	364.3	9.66	0
Isoavocadienofuran_RT3	7.735855		7.760447	7.625204	7.322038							6.955283		7.729458	7.867217	7.631992	7.948164					7.97609	7.787696		Isoavocadienofuran_RT3	HMDB:HMDB30927	C 17H 26O	246.2	9.35	0.22
PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1	6.633598	6.931352	6.924669	5.501204		6.721136	6.798383	7.366972	7.034911		6.601379		6.595782	6.336201					6.682315	8.24229	7.409639	6.484417	7.053742	6.900242	PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1	HMDB:HMDB11354	C 41H 72NO 7P	721.5	14.28	0
methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate_RT9								7.261981																	methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate_RT9	INCHIKEY:FLFGTTDEJGTDGY-BTMOMFKHSA-N	C 21H 32O 4	348.2	18.61	0.47
Aliarin_RT5	7.308496						7.852587		7.547997	7.945597						7.855329									Aliarin_RT5	INCHIKEY:AMAMGOYSZHKBTQ-UHFFFAOYSA-N	C 22H 24O 8	416.1	11.33	0.42
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside_RT2				5.173305	5.576983		6.602693	6.540512	5.916941	6.483126	6.505824	6.29684	6.658598		5.258239	5.269534	6.474245	5.022191	6.833873	7.088105	6.744	6.384703	7.021811	6.450062	(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside_RT2	HMDB:HMDB36322	C 40H 42O 16	778.2	9.76	0
Anandamide (20:2, n-6)	6.681896	6.882853	7.048016	6.522397	6.814446	6.622014	7.132035	7.383977	7.053982	7.361099	6.758619	7.422839	7.141965	7.112463	7.315632	7.088336	6.977119	7.213865	7.133492	7.102146	7.418591	7.118328	7.135936	7.175325	Anandamide (20:2, n-6)	INCHIKEY:MWQCBVWCBTUPDQ-HZJYTTRNSA-N	C 22H 41NO 2	351.3	16.34	0.02
5.beta.-Pregnane-3.alpha.,17.alpha.,20.alpha.-triol_RT6								7.468467												7.574341	7.534879			7.049728	5.beta.-Pregnane-3.alpha.,17.alpha.,20.alpha.-triol_RT6	CASNO:1098-45-9	C 21H 36O 3	336.3	14.04	0.1
NCGC00385670-01!N-(10-hydroxy-10-methylundecyl)acetamide_RT6		7.562335					7.178981	7.5778			7.30806												7.148964		NCGC00385670-01!N-(10-hydroxy-10-methylundecyl)acetamide_RT6	INCHIKEY:YASDXQQLKVMDLE-UHFFFAOYSA-N	C 14H 29NO 2	243.2	13.23	0.43
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]_RT3	8.115376	8.362964	8.544666	8.222246	8.544775	8.254442	7.350321	7.330997	7.676807	7.439477	7.257217	7.251898	8.069157	8.113094	8.19834	8.144881	7.946429	8.086576	7.616971	7.745669	7.866685	7.467338	7.639338	7.272454	(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]_RT3	HMDB:HMDB40846	C 33H 56O 14	676.4	12.54	0
a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose_RT4							6.167876	5.326781											4.262105	6.417276	5.379738				a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose_RT4	HMDB:HMDB41222	C 17H 30O 14	458.2	12.88	0.02
[4]-Gingerdiol 3,5-diacetate_RT1		6.720908			7.082311	6.950899			5.788293	4.792082		5.397543	6.965333	6.593289	6.729225	6.518379	6.938849	6.967093				4.254064			[4]-Gingerdiol 3,5-diacetate_RT1	HMDB:HMDB39132	C 19H 28O 6	352.2	7.28	0.01
6-(3,4-Dihydroxyphenyl)-6a,12b-dihydro-3,10,11,12-tetrahydroxy-[2]benzopyrano[3,4-c]benzopyran-8(6H)-one_RT2			6.740658														6.458054	6.472411							6-(3,4-Dihydroxyphenyl)-6a,12b-dihydro-3,10,11,12-tetrahydroxy-[2]benzopyrano[3,4-c]benzopyran-8(6H)-one_RT2	INCHIKEY:WEZKOSOKVUPYJW-UIFIKXQLSA-N	C 22H 16O 9	424.1	8.7	0.27
12-Methoxy-8,11,13-abietatrien-20,11-olide_RT2	6.747096	6.642238		5.086054	4.797389	7.098416	6.840679	8.581879	6.909346	6.929865		7.23293	5.093667	7.072074		6.885363			7.179669	7.573556	7.09152	6.156015	6.53223		12-Methoxy-8,11,13-abietatrien-20,11-olide_RT2	HMDB:HMDB38391	C 21H 28O 3	328.2	13.55	0.29
3-Hydroxy-10'-apo-b,y-carotenal_RT7	6.354517			5.823833	5.307438	5.232265		7.045555					5.09442	6.604633	6.575831	6.215677	5.702875	4.456246			6.216452		6.453903		3-Hydroxy-10'-apo-b,y-carotenal_RT7	HMDB:HMDB39019	C 27H 36O 2	392.3	18.91	0.57
4-O-Caffeoylshikimic acid_RT10			4.912064	7.126927			8.428511						7.250531				5.569827				7.901556	7.058073			4-O-Caffeoylshikimic acid_RT10	HMDB:HMDB33997	C 16H 16O 8	336.1	14.98	0.92
cis-6,7-Epoxy-2-methylheptadecane_RT2				7.781409			7.653605							7.628588	7.8496	7.623035									cis-6,7-Epoxy-2-methylheptadecane_RT2	INCHIKEY:MYAXSLNSJQGASK-UHFFFAOYSA-N	C 18H 36O	268.3	1.94	0.37
3-Oxo-5beta,14beta-chol-8-en-24-oic Acid_RT1	7.182289	7.219793	7.23522	7.21803		7.030442	6.75192	6.362261		7.019315	6.247667	6.946023	7.132103		6.33599		7.359408	6.602467	7.38374	6.508636	7.232556	7.153537	7.012305	6.314592	3-Oxo-5beta,14beta-chol-8-en-24-oic Acid_RT1	INCHIKEY:WISDZOWIDKBWMI-GZDJDJCPSA-N	C 24H 36O 3	372.3	7.89	0.53
6E-Tridecenyl acetate_RT1	8.424537	8.001602	8.184031	7.92236	7.930782	8.053491	7.679318	7.626034	7.845923	7.801646	7.392675	7.498074	8.059443	8.315448	8.30123		8.242541	8.18711	7.997862	8.163817	8.097653	7.730762	7.822943	7.572914	6E-Tridecenyl acetate_RT1	INCHIKEY:OVDRSYIZCQEBMO-CMDGGOBGSA-N	C 15H 28O 2	240.2	10.19	0.06
11Z-octadecen-9-ynoic acid_RT10																8.57987									11Z-octadecen-9-ynoic acid_RT10	INCHIKEY:VENIIVIRETXKSV-FPLPWBNLSA-N	C 18H 30O 2	278.2	14.39	0.47
8,11-Heptadecadienal_RT1		7.509176	6.603737	7.3828	7.389257	7.445089	7.123075	7.158106		7.153659	6.853226	6.978498	7.375572		7.313713	6.791901	7.533268	7.141337	7.197146	7.477982	6.839207	7.223448	7.240675	7.127161	8,11-Heptadecadienal_RT1	HMDB:HMDB41334	C 17H 30O	250.2	10.26	0.64
Vitamin D3 glucosiduronate_RT1			6.746407							7.20944								6.651905	7.548601	7.005101	7.360232				Vitamin D3 glucosiduronate_RT1	INCHIKEY:HSMHKPFJPOTDCW-MFDWXRHISA-N	C 33H 52O 7	560.4	12.11	0
Juglone glucoside_RT1		7.619694		7.770625	7.538205									6.678247	7.007368	7.602516	7.53966	7.147135			7.451669				Juglone glucoside_RT1	HMDB:HMDB33563	C 16H 16O 8	336.1	1.24	0.07
CITRAMALATE_RT1	8.17987	8.160927	8.069798	8.119829	8.285954	7.870324	7.797897	7.999518	7.944358	8.223993	7.742525	7.890789	8.08322	7.939764	8.086921	7.701869	8.180379	8.165868	8.187356	8.042348	7.402239	8.195119	8.055711	7.533097	CITRAMALATE_RT1	INCHIKEY:XFTRTWQBIOMVPK-UHFFFAOYSA-N	C 5H 8O 5	148	1.13	0.89
3-Hydroxy-10'-apo-b,y-carotenal_RT4							7.782246		7.868511	7.915421	8.416259				6.432	6.614339	7.009435	7.152325	7.343685			7.894588			3-Hydroxy-10'-apo-b,y-carotenal_RT4	HMDB:HMDB39019	C 27H 36O 2	392.3	12.38	0.21
N-Tetradecanoyl-DL-homoserine lactone_RT9	5.842103	6.391406	8.658002	6.938061	6.730333		7.767971	6.50732	7.260444	6.382671	5.817055	5.825643	8.447413	8.163227	8.331509	7.449636	7.358584	6.830834	7.960804	6.806613	6.640753	6.730823	6.939579	6.402178	N-Tetradecanoyl-DL-homoserine lactone_RT9	CASNO:98206-80-5	C 18H 33NO 3	311.2	10.93	0.04
Dieporeticenin_RT3		6.909618	7.050968				6.236921		5.450396						7.68854	7.087752								6.219791	Dieporeticenin_RT3	HMDB:HMDB29792	C 37H 64O 4	572.5	14.18	0.51
13-methoxy-heneicosanoic acid_RT2		5.762924	6.458081	6.269475	7.37237	5.754036	7.468029	7.461432	7.910538	7.569844		6.668349	7.037337	7.328234	6.946416	7.060793	7.660805	7.755892	7.970872	7.466745	7.877067	8.231113	7.920411	7.938959	13-methoxy-heneicosanoic acid_RT2	INCHIKEY:MZXNTCGVKVBBBA-UHFFFAOYSA-N	C 22H 44O 3	356.3	12.68	0
(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide_RT2		8.712971	8.804771		8.535845	8.371629	7.992195	7.799868		8.095506	7.027151		8.490407	8.270582	8.690749	8.31452					8.324935			8.655214	(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide_RT2	HMDB:HMDB37244	C 13H 20O 3	224.1	7.47	0.6
G1Cer 30:3_RT2	7.418005		7.048244						7.251389				7.172739	6.694048			7.746721	7.565315	7.297795		7.483909				G1Cer 30:3_RT2	INCHIKEY:YJCRHORTUPHXHN-HUWATAKONA-N	C 36H 65NO 8	639.5	10.68	0.19
Monolinolenin (9c,12c,15c)_RT8	8.282204			8.052282		8.037979		8.349504			7.900054		8.324039				7.978202	7.769533	8.81562		8.82861				Monolinolenin (9c,12c,15c)_RT8	CASNO:18465-99-1	C 21H 36O 4	352.3	12.89	0.43
PG 34:1		6.116854			6.27438		7.380875	7.425546	6.345485	5.83815			7.926185			6.095562							7.37348	7.025764	PG 34:1	INCHIKEY:FDNQTULHZMWCKI-FUHVHYMFNA-N	C 40H 77O 10P	748.5	15.19	0.12
Corchorusoside E		5.981766	6.342298				7.333118	7.48685	7.695467	6.828791	7.822437	7.125751	6.213863	5.760483	5.279275	5.769667	4.794157		7.303491	6.698206	6.874161	7.366253	7.148452	7.244329	Corchorusoside E	HMDB:HMDB32828	C 41H 64O 19	860.4	9.84	0
PC(16:0/9:0(CHO))	6.601832	5.571648	5.756946			6.311327	7.718688	7.438784	6.901936	7.859694	6.772716	7.300473	6.494898	6.423748	6.333782	4.666337	4.783842	6.150963	7.329166	7.52278	7.644383	8.183825	7.601659	7.650859	PC(16:0/9:0(CHO))	INCHIKEY:PPTNNIINSOQWCE-WJOKGBTCSA-N	C 33H 64NO 9P	649.4	14.71	0
6Z,9Z-hexadecadienoic acid_RT3					6.972057	7.292559			7.600443			7.479965				7.613391					8.12376	7.355209			6Z,9Z-hexadecadienoic acid_RT3	INCHIKEY:JZJWNDAFHKZSNQ-NQLNTKRDSA-N	C 16H 28O 2	252.2	10.3	0.91
Glycerol triundecanoate	7.909442	8.003283	7.24706	7.449676	7.715498	7.91578	7.736876	7.409293	7.903142	7.203267	5.702953	6.850978	6.57814	6.309987	6.738538	8.159136	8.312093	7.805006	7.661859	7.167888	7.71923	7.88581	7.492743	7.167333	Glycerol triundecanoate	HMDB:HMDB31089	C 36H 68O 6	596.5	11.36	0
Hemiariensin_RT5	7.964946	7.946142	7.955091	7.737046	8.118524	8.049501	7.521328	7.809057	7.503418	7.926886	7.615866	8.291547	7.514562	7.736969	7.813223	7.914373	8.004848	7.780607	7.830874	7.674778	7.89766	7.440994	7.563204		Hemiariensin_RT5	HMDB:HMDB29869	C 22H 24O 7	400.2	10.83	0.01
Lauroyl diethanolamide_RT5							7.465158	7.462714	7.659429	7.579932			7.691331				7.743339	7.536507				7.6397			Lauroyl diethanolamide_RT5	HMDB:HMDB32358	C 16H 33NO 3	287.2	11	0.23
Pilosanol C							6.766544	6.696414	6.718708	6.7921	6.692132	6.8778	5.941608						6.780078	6.988788	6.707415	7.060361	6.590619	6.707079	Pilosanol C	INCHIKEY:UYBMYSLWGHMDRE-WXVAWEFUSA-N	C 28H 30O 10	526.2	11.71	0
Cluster of Luteolin 7,3'-dimethyl ether 5-glucoside_RT4			4.886229				8.440794	6.327396	7.791206	7.804235	6.209444	6.648781			6.584932	8.548501	6.278934		5.9208	5.830165	5.995519	8.031066	7.565153	7.574434	Cluster of Luteolin 7,3'-dimethyl ether 5-glucoside_RT4	INCHIKEY:NBFYCUPKRNEACE-GCDDADHNSA-N	C 24H 26O 10	474.2	13.51	0
Luteolin 7,3'-dimethyl ether 5-glucoside_RT4								6.327396		6.843058	6.209444								5.899528	5.830165	5.995519	6.885002			Luteolin 7,3'-dimethyl ether 5-glucoside_RT4	INCHIKEY:NBFYCUPKRNEACE-GCDDADHNSA-N	C 24H 26O 10	474.2	13.51	0.32
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT7			4.886229				8.235999		7.710228	7.632788					6.584932	8.435201	6.278934					7.998876	7.46949	7.506161	6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT7	HMDB:HMDB36214	C 21H 30O 12	474.2	13.64	0.05
MLS001148177-01!_RT9								6.327396		6.843058	6.209444								5.899528	5.830165	5.995519	7.51864			MLS001148177-01!_RT9	INCHIKEY:RKXNZRPQSOPPRN-UHFFFAOYSA-N	C 19H 24F 6N 2O 5	474.2	13.56	0.43
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT8							8.015947		7.021929	7.140321		6.648781				7.909527			4.600233				6.861159	6.737207	6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT8	HMDB:HMDB36214	C 21H 30O 12	474.2	14.36	0.19
D-Galactopyranosyl-(1->3)-D-galactopyranosyl-(1->3)-L-arabinose_RT10							8.440794		7.791206	7.753941		6.648781			6.584932	8.548501	6.278934		4.600233			7.871606	7.565153	7.574434	D-Galactopyranosyl-(1->3)-D-galactopyranosyl-(1->3)-L-arabinose_RT10	HMDB:HMDB38862	C 17H 30O 15	474.2	14.09	0.04
His-Arg-Arg_RT1			6.836009												6.695416										His-Arg-Arg_RT1	INCHIKEY:PDSUIXMZYNURGI-UHFFFAOYSA-N	C 18H 33N 11O 4	467.3	9.66	0.55
Cluster of Triethylene glycol dodecyl ether sulfate_RT4	7.611356		7.741911		7.495636		7.759044	8.103715	7.875102	8.093422	7.471012	7.441587	7.653923		7.647061	7.444747	7.948474	7.823008	8.055745	8.150856	6.861774	7.648664	7.743992	7.70944	Cluster of Triethylene glycol dodecyl ether sulfate_RT4	CASNO:14960-11-3	C 18H 38O 7S	398.2	15.95	0.24
Triethylene glycol dodecyl ether sulfate_RT4	7.611356		4.905993		7.201331		7.759044	7.90455	7.377685	7.931213	7.471012	7.441587	7.653923		7.647061		7.542686	7.567453	8.055745	7.733409	6.861774	7.648664	6.302552	7.70944	Triethylene glycol dodecyl ether sulfate_RT4	CASNO:14960-11-3	C 18H 38O 7S	398.2	15.95	0.25
Triethylene glycol dodecyl ether sulfate_RT5			7.741277		7.187774			7.66936	7.708814	7.58713						7.444747	7.73178	7.471177		7.941541			7.727985		Triethylene glycol dodecyl ether sulfate_RT5	CASNO:14960-11-3	C 18H 38O 7S	398.2	15.82	0.55
4,5-epoxy-17R-HDHA_RT4	7.611356				7.201331		7.586415	7.818377		7.651615	7.435781	7.383914	7.653923		7.647061		7.542686	7.567453	7.977805	7.723478		7.546127		7.682505	4,5-epoxy-17R-HDHA_RT4	INCHIKEY:HYQCQILXVIDNOI-NZAMOUBZSA-N	C 25H 34O 4	398.2	15.67	0.73
6,11-hexadecadienal_RT3						6.832337	7.543751			6.98975				7.580256						7.845873					6,11-hexadecadienal_RT3	INCHIKEY:UVAAPIIWFSOFFC-RINXSNKBSA-N	C 16H 28O	236.2	9.54	0.78
19-methyl-heneicosanoic acid_RT1	7.455668	8.057202	8.098067	8.155231	8.30761	7.940707	8.348385	8.406701	8.056936	8.07301	7.423336	7.876512	8.38377	8.463213	8.420438	8.264138	8.113765	8.181413	8.685338	8.588049	8.756437	8.712164	8.527176	8.462001	19-methyl-heneicosanoic acid_RT1	INCHIKEY:CDGJKEUOLAMVSS-UHFFFAOYSA-N	C 22H 44O 2	340.3	14.26	0
Morusignin B_RT2					5.062142			7.392604		7.501488	7.51432	7.662392	6.995835		6.492283	5.776006	6.267371	6.56599	7.648802	7.614605	6.821741	7.597499	7.209442	7.740925	Morusignin B_RT2	HMDB:HMDB34186	C 18H 16O 6	328.1	11.7	0
1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1							6.663739	6.871514	5.656991				6.681686						6.65262	7.217471	7.01685	6.883456	6.881711	6.742571	1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1	INCHIKEY:MRHVMLZZGZNKID-PIAQRKNESA-N	C 45H 74NO 7P	771.5	14.06	0
O-dodecanoylcarnitine_RT5								5.014865															6.743892	6.198893	O-dodecanoylcarnitine_RT5	INCHIKEY:FUJLYHJROOYKRA-UHFFFAOYSA-N	C 19H 37NO 4	343.3	15.12	0.02
Isopyrenin_RT8		8.134318																							Isopyrenin_RT8	INCHIKEY:UERIKSDFHRCLRS-VNKIHMPPSA-N	C 23H 24O 12	492.1	14.32	0.47
3E,7Z-Tetradecadienyl acetate_RT5								7.780111		8.110337									8.160044		7.370014			7.659249	3E,7Z-Tetradecadienyl acetate_RT5	INCHIKEY:UZSWXWOYJAYMAH-YILALFFRSA-N	C 16H 28O 2	252.2	10.71	0.57
3-(4-Methylphenyl)oxiranecarboxylic acid_RT1													7.589754												3-(4-Methylphenyl)oxiranecarboxylic acid_RT1	HMDB:HMDB30903	C 10H 10O 3	178.1	6.65	0.47
Bis-N-butyl phthalate_RT2	6.48208	6.589632	6.572437	6.438008		6.795069	7.729316		7.730639		7.881579	7.762554			6.535334	6.807094		6.930285	7.993015			7.680294	7.636797		Bis-N-butyl phthalate_RT2	HMDB:HMDB31949	C 22H 29NO 10	467.2	6.47	0.58
Axerophthene_RT1	6.324772	5.68235	5.491278	6.519755	5.467871	6.31306	6.302341	7.078795	6.088786	6.074544	5.513257	5.808815	5.499385	6.049051	5.454518	6.728292	6.52566	6.685231		6.78739	6.253441	5.669893	5.838031		Axerophthene_RT1	INCHIKEY:IDMGVRDNZFQORW-JWBAUCAFSA-N	C 20H 30	270.2	10.43	0.12
Docosanedioic acid_RT16	8.784141				8.882862								8.77258				8.965888	8.922613			9.112843				Docosanedioic acid_RT16	INCHIKEY:DGXRZJSPDXZJFG-UHFFFAOYSA-N	C 22H 42O 4	370.3	28.71	0.51
(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside_RT2			6.477342		6.19257		6.453412	7.317307	6.572629	7.436121	6.736501	6.868261	5.316033		5.62509				7.115099	6.711829	6.804825			6.270939	(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside_RT2	HMDB:HMDB39977	C 16H 30O 8	350.2	6.49	0
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT4	8.721562	8.775017	8.835668												8.798086										MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT4	HMDB:HMDB11550	C 23H 36O 4	376.3	22.55	0
Glucosylgalactosyl hydroxylysine			6.953058		5.722053	5.344124	6.981843	7.925937	6.811702	7.187768	7.014753	7.076486	6.617596	6.570454	6.824424	6.138006	6.035652	6.261317	7.146813	7.60249	7.948398	7.335629	7.540672		Glucosylgalactosyl hydroxylysine	HMDB:HMDB00585	C 18H 34N 2O 13	486.2	8.04	0.01
6''-p-Coumaroylprunin_RT4				7.681688			7.988991		6.862719								7.521605								6''-p-Coumaroylprunin_RT4	HMDB:HMDB37583	C 30H 28O 12	580.2	8.35	0.47
31-Norcyclolaudenone_RT1	7.607578		7.846145			7.178433	8.192167	8.361292			8.060551		7.356505		7.096104	7.636332	7.577102	7.535557	7.807831	7.88596	8.177693	7.911112	7.82948	8.063908	31-Norcyclolaudenone_RT1	HMDB:HMDB32145	C 30H 48O	424.4	15.92	0.1
3,4,2',4',6'-Pentahydroxychalcone_RT6							7.902847	8.137957	8.2831			7.941629					8.426384	7.918182	8.574563	7.84533	7.511797		6.58951	7.544925	3,4,2',4',6'-Pentahydroxychalcone_RT6	CASNO:14917-41-0	C 15H 12O 6	288.1	7.72	0
24-hydroxy-tetracosanoic acid_RT4								6.947114					7.123679				7.024911			7.20997	6.812612	6.456917	6.950127	6.641904	24-hydroxy-tetracosanoic acid_RT4	INCHIKEY:OVBKVWSHXDCSTK-UHFFFAOYSA-N	C 24H 48O 3	384.4	17.01	0.38
Sclareapinone_RT2	6.83115		6.582645	5.658064	6.409727	6.526394	6.731835	7.252085	6.997068	7.023991	6.607414	6.475143	7.489508	7.412795	7.197166	6.590473	7.154547	7.098717	7.511405	6.684182	6.782743	6.639885		6.80371	Sclareapinone_RT2	HMDB:HMDB30645	C 20H 24O 4	328.2	15.3	0.08
2-Hydroxymyristoylcarnitine_RT4	7.192119	6.73901	6.835264	7.283562			6.985936	7.072821	7.453306	7.195919			7.136666	7.1281	7.531371	7.379262	6.718369		7.534736	7.62622	7.724035	7.661951	7.115063	6.700707	2-Hydroxymyristoylcarnitine_RT4	HMDB:HMDB13166	C 21H 41NO 5	387.3	12.83	0.08
15-HETE-GABA_RT6													7.13669												15-HETE-GABA_RT6	INCHIKEY:DNZJMTXSNAUPHB-ORLNMRMGSA-N	C 24H 39NO 4	405.3	17.73	0.47
Tragopogonsaponin K			6.025983		5.378431		6.536004	6.572832	6.494753	6.430597	6.085834	6.170292	5.862899	5.526654					5.083173	6.156582	6.446032	6.498981	6.085443	6.049515	Tragopogonsaponin K	HMDB:HMDB37925	C 50H 72O 15	912.5	10.66	0
(Z)-3-Hexenyl hexanoate_RT9																							7.14405		(Z)-3-Hexenyl hexanoate_RT9	INCHIKEY:RGACQXBDYBCJCY-ALCCZGGFSA-N	C 12H 22O 2	198.2	18.03	0.47
DGDG 36:5_RT2		7.533083				7.373213									7.084649		7.965697	7.489275		7.479745					DGDG 36:5_RT2	INCHIKEY:LIYLOKRSBVFPKU-ZXZACETRSA-N	C 51H 86O 15	938.6	14.13	0.33
lysoDGTS 15:2_RT1	7.395134	6.526546	6.677815	6.984841	6.54391	6.789076			4.849633	5.455939			6.382267	5.170807	6.438152	6.468899	6.810957	7.011926	5.31767	5.066744	5.1406				lysoDGTS 15:2_RT1	INCHIKEY:LFJZXJJYUJQDPX-AVQMFFATNA-N	C 25H 45NO 6	455.3	10.57	0
4'-Methylliquiritigenin 7-rhamnoside_RT7	7.648663	7.783661	7.236123	7.609715	7.980628					7.912414			7.494892	7.817086							7.769588	7.820705			4'-Methylliquiritigenin 7-rhamnoside_RT7	HMDB:HMDB40545	C 22H 24O 8	416.1	11.37	0.49
Ambofuracin	6.307549	6.50215	6.172561		6.587479	6.52289	5.905736	6.364501	6.313953	6.443598	6.299823	6.446717	6.223028	6.851493	6.386437	6.556528	6.549855	6.120959	6.314915	6.095638	5.839762	6.249963	6.43635	5.954991	Ambofuracin	INCHIKEY:DFDBQOBSZWTRTL-CDUOHFAZSA-N	C 27H 32O 12	548.2	9.4	0.74
5-(1-oxopropan-2-yl)isolongifol-5-ene_RT11			7.847147		8.065834			7.887086	7.147941	7.259513	7.765714	6.672235	7.517938	7.796255	7.506175	7.723608			7.429239	7.4337		7.365259	7.213293		5-(1-oxopropan-2-yl)isolongifol-5-ene_RT11	INCHIKEY:UZEYTOTWRRZDNB-UAGUUWOPSA-N	C 18H 28O	260.2	12.89	0.89
1-Benzyloxy-1-(2-methoxyethoxy)ethane_RT5	8.192076			8.171753	6.928484		7.275115	7.079585					6.760827				8.227358	7.229286		6.42542		7.147408			1-Benzyloxy-1-(2-methoxyethoxy)ethane_RT5	HMDB:HMDB37135	C 12H 18O 3	210.1	10.67	0.56
5(6)-Pentyl-1,4-dioxan-2-one_RT4	7.990654	7.23372		7.19741			7.651325		6.983466			6.807227					7.448401	7.528218	7.122005		7.080383	7.038666			5(6)-Pentyl-1,4-dioxan-2-one_RT4	HMDB:HMDB37146	C 18H 32O 6	344.2	10.81	0.42
3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid_RT2	7.557573	7.337748	7.250232			7.281323	6.031955	6.282334	6.282897	6.478143	6.726589	6.421397	7.21747		6.786373				6.441626	6.166588	6.148188	6.35502	6.306879	6.355884	3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid_RT2	INCHIKEY:WMCQWXZMVIETAO-UHFFFAOYSA-N	C 12H 16O 5	240.1	8.16	0.02
4-methyl-hexadecanoic acid_RT8	7.639647	7.094776	7.659091	7.649041	7.949334	7.440501								7.661792		6.972987		7.409436							4-methyl-hexadecanoic acid_RT8	INCHIKEY:FWZFPYVAIYYOGZ-UHFFFAOYSA-N	C 17H 34O 2	270.3	14.41	0
Phosphatidylethanolamine 19:1-22:6_RT3	5.159739	6.007163	6.384544	6.656411			7.429613	7.049277	7.066809	6.846752		5.104472	7.169339	6.324244	7.298058	6.077556	5.260495	4.712118	5.360836	8.424816	8.300777	7.973912	8.007297	7.050786	Phosphatidylethanolamine 19:1-22:6_RT3	INCHIKEY:ALIRENPDFGUYQE-NSLGBSSLSA-N	C 46H 78NO 8P	803.5	16.39	0.02
trans-2-Dodecenoylcarnitine_RT6								7.007151						6.323196	6.636215			5.95449					7.285171		trans-2-Dodecenoylcarnitine_RT6	HMDB:HMDB13326	C 19H 35NO 4	341.3	13.2	0.52
(3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol_RT1							7.549633			7.944595	7.802291	7.571908							6.741614		6.945149	6.983264	6.759822	7.174317	(3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol_RT1	HMDB:HMDB32146	C 29H 48O	412.4	16.55	0
decanamide_RT1									7.038092																decanamide_RT1	INCHIKEY:TUTWLYPCGCUWQI-UHFFFAOYSA-N	C 10H 21NO	171.2	11.52	0.47
Triethyl citrate_RT3	7.331918	7.168672	7.288116	7.158833	7.160852	7.026018	7.24175	7.325675	7.110166	7.162889	7.107163	7.186813	7.556075	7.29947	7.506501	6.714437	7.093951	7.044899	7.345657	7.266471	7.334905	7.349473	7.31803	7.308965	Triethyl citrate_RT3	CASNO:77-93-0	C 12H 20O 7	276.1	9.93	0
Medicarpin 3-O-(6'-malonylgluclside)_RT5										7.664787	7.871763	7.315251												7.363491	Medicarpin 3-O-(6'-malonylgluclside)_RT5	INCHIKEY:BQAJKXKYTQTBDK-UHFFFAOYSA-N	C 25H 26O 12	518.1	7.3	0
Swertiajaponin_RT2										6.861137	6.73684					7.38035			6.618955			6.969147			Swertiajaponin_RT2	INCHIKEY:DLVLXOYLQKCAME-NOYZTADKSA-N	C 22H 22O 11	462.1	6.83	0.54
4-Thiouridine_RT3							6.654192	6.776699	6.294937	6.815927	7.157217	7.03554				6.551806	6.684136	6.419343	7.303981	6.740351	6.587011	7.455404	7.076891	6.828508	4-Thiouridine_RT3	CASNO:13957-31-8	C 9H 12N 2O 5S	260	6.52	0
Kenusanone D_RT4				7.072279	7.470663	7.419202	7.821288							7.451898	7.539634	7.588919	7.813595	7.979652							Kenusanone D_RT4	INCHIKEY:JMKNGQKSSXRWDQ-UHFFFAOYSA-N	C 21H 22O 7	386.1	11.69	0
chola-4,6-dien-24-oic acid_RT1	8.22229	8.072583		8.115919	8.064735		7.202607	7.997215	7.352756	8.181147	7.131208	7.395891		8.152385	8.263618	7.756338	8.363278	7.99618		8.354241	8.318676	8.299329	8.104611	7.133214	chola-4,6-dien-24-oic acid_RT1	INCHIKEY:GEVCCQBVZLDDJV-HGZXIFPPSA-N	C 24H 36O 2	356.3	9.12	0.98
1-deoxy-11beta-hydroxypentalenic acid_RT7				8.739897										8.678792		8.71283		8.883108	9.012671	9.031591					1-deoxy-11beta-hydroxypentalenic acid_RT7	INCHIKEY:IZHNAGBQRXWHMT-QLLAZOAUSA-N	C 15H 22O 3	250.2	23.81	0.09
9,10-dimethyl-octacosanoic acid							4.688388												4.976095	5.898409		6.315984			9,10-dimethyl-octacosanoic acid	INCHIKEY:VUKQWNTVHBAURS-UHFFFAOYSA-N	C 30H 60O 2	452.5	18.08	0.35
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one_RT4							7.26752													7.59869		7.456942	7.333363		6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one_RT4	HMDB:HMDB34495	C 18H 30O	262.2	10.2	0.28
PG 28:5	4.383413		4.59867	5.417686	5.12414		6.031115	6.912493	6.301535	6.343053	6.365437	6.517749		4.298842	5.544836	5.3093			6.732693	6.262284	6.169798	6.263752	5.720987	5.329393	PG 28:5	INCHIKEY:ROQVGYCLWIPPQV-WDTCWHKMSA-N	C 34H 57O 10P	656.4	10.55	0
Steviobioside_RT1							5.669479	5.993685	5.671897	5.944658	5.93547	5.667722	7.057535	6.15431	5.254632	6.625012			6.755094	7.021938	5.846047		6.585297	6.840149	Steviobioside_RT1	HMDB:HMDB36707	C 32H 50O 13	642.3	8.78	0.07
4,4'-Diapophytoene/ Dehydrosqualene	5.990224	6.145095	6.66062		6.676723			4.795784	6.212039						6.529754	6.534978	7.257111	6.230383		3.988749			4.934335		4,4'-Diapophytoene/ Dehydrosqualene	INCHIKEY:NXJJBCPAGHGVJC-MAYJZIKRSA-N	C 30H 48	408.4	16.11	0.02
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate_RT2	6.555272	6.505938	6.30348	6.370947	6.346191	6.524618							5.520919	6.468896	6.702254	6.439242	6.694749	6.661067							Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate_RT2	INCHIKEY:BZAMUAIUOGNDPV-AEJLRTPHSA-N	C 28H 28O 12	556.2	9.04	0
Pinnasterol _RT6	5.404826	6.438307	6.85778				5.098869	6.577092	6.506412	6.085437		5.548854	6.599923	4.264353	7.21967	6.257692	5.348884	4.749335	4.8458	6.37051	6.150808	4.606586	5.755226		Pinnasterol _RT6	INCHIKEY:NBEQHHTVOOYUFN-ORTBPADBSA-N	C 27H 42O 5	446.3	15.92	0.11
Sexangularetin	7.005409	6.970298	7.144993	7.332047	6.827877	7.147759		4.886803	5.581802	5.48586	5.273705	5.209028	5.968598	7.22896	7.235219	7.061471	7.270207	6.698417	5.781785						Sexangularetin	INCHIKEY:AZFYHRHUTXBGJS-UHFFFAOYSA-N	C 16H 12O 7	316.1	7.51	0
Elenaic acid_RT2	7.608305	7.521916	7.684474	7.8114	7.457838	7.962767				6.841188	7.394465			7.452896	7.334037		7.610898	7.420046	6.96888		6.713525				Elenaic acid_RT2	HMDB:HMDB39136	C 11H 14O 6	242.1	5.42	0
Pivaloylcarnitine_RT2		8.476476	8.25717		8.154821		8.390076	8.457494	8.024609		7.922999		7.950809		8.548129	8.178842		8.329469							Pivaloylcarnitine_RT2	HMDB:HMDB41993	C 12H 23NO 4	245.2	10.71	0.11
PS(20:1(11Z)/0:0)_RT3	7.49546		6.863918	4.956442			7.633345	7.818416	7.959714	7.532962	7.104895	7.276288	5.620405	7.39031	7.301753	6.28731	6.467881	5.396008	7.320236	7.628658	7.611067	7.395144	7.107383	7.808495	PS(20:1(11Z)/0:0)_RT3	INCHIKEY:WQWSUENXYNSINA-KCVNTPOGSA-N	C 26H 50NO 9P	551.3	12.49	0
anthraniloyl-CoA	7.027216	6.876236	6.815231	6.460773	6.491395	6.6455	7.219674	6.878445	6.947191	7.267674	6.821267	7.136375	5.673575	6.567552	6.713632	6.82336	7.165885	7.090413	6.667796	6.702846	6.629146	7.2468	7.199991	7.294211	anthraniloyl-CoA	INCHIKEY:XLURBJBQJZCJHJ-TYHXJLICSA-N	C 28H 41N 8O 17P 3S	886.2	15.3	0
Bryaflavan_RT2								6.40702		6.14873	5.984135								6.398195	6.104931	5.956646	5.712864	5.322716	5.897179	Bryaflavan_RT2	INCHIKEY:UGMLMXOTFZEATD-UHFFFAOYSA-N	C 17H 18O 6	318.1	8.94	0.01
Capsiamide_RT3	6.429486	5.815696	6.351039	5.495533	5.645222	5.671613	6.551409	6.845875	6.493221	6.952941	6.473212	7.241804	6.162144	6.377458	6.366084	6.311754	6.641571	6.251594	6.696826	7.111979	7.08178	7.143326	7.139289	7.277586	Capsiamide_RT3	HMDB:HMDB40940	C 17H 35NO	269.3	16.8	0
PS(14:1(9Z)/0:0)_RT3							6.90638	7.201923	7.287653	6.890113	6.554166	6.736113				5.30898			6.609365	6.66012	6.54857	6.832743	6.641105	6.358918	PS(14:1(9Z)/0:0)_RT3	INCHIKEY:NPKANCOBLRPFQN-WIJVFFIESA-N	C 20H 38NO 9P	467.2	12.49	0
IC202B_RT2		6.804193	6.825528	5.172765	6.099962		6.757688	5.953907	7.085243	6.248351	5.3979	4.96188				7.098914	5.532747		6.292026	5.897595	4.924274	6.218692	6.21629	6.259471	IC202B_RT2	INCHIKEY:BHNYEXHOBOECJW-UHFFFAOYSA-N	C 23H 44N 6O 8	532.3	13.27	0.16
Dehydrophytosphingosine_RT1	7.526499		7.636361	7.884326	7.815452			7.000806	7.525241							7.900394		7.549209			7.571838				Dehydrophytosphingosine_RT1	INCHIKEY:CQKNELOTFUSOTP-HMTIOLNVSA-N	C 18H 37NO 3	315.3	9.56	0.2
PS(19:1(9Z)/15:0)_RT2	7.483727	7.699329			7.505392	7.535787		7.378713							8.230339	7.641188	7.424074	7.273164	7.440566	7.374629		6.789662			PS(19:1(9Z)/15:0)_RT2	INCHIKEY:YAFUTDOUGCRROS-HCTNJKKASA-N	C 40H 76NO 10P	761.5	14.4	0.41
Monomethyl phthalate_RT7		6.845709					7.57279	7.662517	7.588282	7.794672													6.479922		Monomethyl phthalate_RT7	HMDB:HMDB02130	C 9H 8O 4	180	7.91	0
G1Cer 30:2_RT2	6.649122	6.857215	6.638059	7.754291	6.840967	7.092205	6.788942	6.822665	7.64551	7.094765	7.187402	7.501044		7.150548		7.149163		7.144394	7.332361	7.259945	7.439935	7.419098		7.123061	G1Cer 30:2_RT2	INCHIKEY:KBFMTFIVXRWETA-IZJHRCRRNA-N	C 36H 67NO 8	641.5	10.92	0.3
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT4	6.793511	6.743208	5.802535	6.528207	6.353848	6.322539	6.769397	6.443752	6.899673	6.634002	5.160933		6.370003	7.226574	6.998127	6.811681	6.920999	7.209114		6.527497	6.611176	6.3017	6.248165	6.019469	(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT4	HMDB:HMDB33091	C 9H 12O 5	200.1	9.1	0.1
Pinocembrin 7-O-neohesperidoside 6''-O-acetate_RT1	5.165099		4.524457		4.776997	4.915649	5.93569	6.5171	6.348853	6.111036	6.526806	6.737056	5.541952	5.887439	5.550688	4.663867	6.105946	5.876235	6.520076	6.440142	6.431938	5.586619	6.452884	6.519606	Pinocembrin 7-O-neohesperidoside 6''-O-acetate_RT1	INCHIKEY:FJXLUCXTESMUQC-NZLBFOGSSA-N	C 29H 34O 14	606.2	7.66	0
Dorsteniol_RT3			6.48928		6.392364	5.197115	6.972195	6.744187	7.023966	6.987248	6.847395	6.833186		6.705275	6.71957	6.293501	5.701758	5.24641	7.097836	6.357797	6.61867	6.590353	6.598175	7.028944	Dorsteniol_RT3	HMDB:HMDB32838	C 14H 14O 5	262.1	11.62	0.03
17a,21-Dihydroxypreg-nenolone_RT3																	10.01065								17a,21-Dihydroxypreg-nenolone_RT3	HMDB:HMDB06762	C 21H 32O 4	348.2	5.05	0.47
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one_RT8	8.418873							8.54768	8.404936	8.551795			8.284597												1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one_RT8	HMDB:HMDB38130	C 14H 22O	206.2	25.15	0.35
(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate_RT1					5.042198		6.217732	6.453381	6.438659	6.570945	6.656051	6.759026							5.664789	6.260298	6.618712	6.950489	7.183634	7.193655	(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate_RT1	HMDB:HMDB59632	C 18H 37O 7P	396.2	10.03	0
6-Hydroxyluteolin 6,3'-dimethyl eter 7-rutinoside_RT2													7.831129	7.84731	7.849627										6-Hydroxyluteolin 6,3'-dimethyl eter 7-rutinoside_RT2	INCHIKEY:PYPKJBUJNZMSTH-YCCWISTASA-N	C 29H 34O 16	638.2	10.96	0
2,6-Di-tert-butyl-4-ethylphenol_RT1													8.366362												2,6-Di-tert-butyl-4-ethylphenol_RT1	HMDB:HMDB40179	C 16H 26O	234.2	0.76	0.47
Dolichyl b-D-glucosyl phosphate_RT1							6.601367		6.792198				6.48198						6.934947	6.667381	6.727145	6.869456	6.868374		Dolichyl b-D-glucosyl phosphate_RT1	INCHIKEY:RHJMCOLWMXJOGE-NRNKQJRZSA-N	C 21H 39O 9P	466.2	10.03	0.01
Asp-Trp-Lys_RT1	6.850576	6.380352	6.909533	6.749231	6.409106	6.525911							5.751629	5.866741	6.454173	5.356353	5.37944	5.53806							Asp-Trp-Lys_RT1	INCHIKEY:FIRWLDUOFOULCA-UHFFFAOYSA-N	C 21H 29N 5O 6	447.2	1.19	0
PGP(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))_RT1	6.577192	6.688149	6.639038	6.633085	6.319907	6.28396	7.545803	7.520745	7.568179	7.551304	7.978105	7.744116	6.928729	5.828448	6.75328	6.119787	6.867419	6.751744	7.108064	7.398051	7.403849	7.438502	7.536978	7.896956	PGP(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))_RT1	HMDB:HMDB13530	C 46H 80O 13P 2	902.5	9.39	0
Cyclotetrasiloxane, octamethyl-_RT10					6.646095			7.158344		6.465137						6.730382			6.361455						Cyclotetrasiloxane, octamethyl-_RT10	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	13.69	0.79
3,7-Dioxo-5alpha-cholestan-26-oic acid_RT5											6.864031	7.042046	7.496459		7.836648									7.453479	3,7-Dioxo-5alpha-cholestan-26-oic acid_RT5	INCHIKEY:OUQMLKCDAUAMKU-RYPQTBJDSA-N	C 27H 42O 4	430.3	14.42	0.09
5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde_RT1	6.472952	6.039518	6.497311	6.453568	6.627036	5.933441	6.714815	6.895465	5.680259	6.509193	6.693434	6.208949	6.858972	6.428437	6.511395	6.217428	6.558792	6.094899	6.945388	6.669892	6.640938	7.060352	7.249301	7.20154	5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde_RT1	INCHIKEY:OAPFPZKGGMKELA-WEBQFGJISA-N	C 9H 11NO 6	229.1	1.22	0.06
3a,7b,21-Trihydroxy-5b-cholanoic acid_RT2			5.271286	6.361347	6.939198	6.019757			7.588284	6.659215			7.306232	8.343996		6.365816			7.128746	7.829919	7.8782	7.131253	6.787542	5.882207	3a,7b,21-Trihydroxy-5b-cholanoic acid_RT2	HMDB:HMDB13192	C 24H 40O 6	424.3	14.23	0.08
Cluster of PI(18:3(9Z,12Z,15Z)/18:0)	7.694761	7.919834	7.812654	7.804199	7.101041	7.963178	6.734962	6.642413	6.015718				6.9694	5.167123	7.875313	6.957088	5.190655	7.717542		7.266759	7.500257	7.071878	6.978867	6.770624	Cluster of PI(18:3(9Z,12Z,15Z)/18:0)	HMDB:HMDB09862	C 45H 81O 13P	860.5	14.25	0.03
PI(18:3(9Z,12Z,15Z)/18:0)	7.694761	7.919834	7.812654	7.804199	7.101041	7.963178	6.734962	6.642413	6.015718				6.9694	5.167123	7.875313	6.957088	5.190655	7.717542		7.266759	7.500257	7.071878	6.978867	6.770624	PI(18:3(9Z,12Z,15Z)/18:0)	HMDB:HMDB09862	C 45H 81O 13P	860.5	14.25	0.03
PI 36:3	7.694761	7.902369	7.80663	7.775105	7.101041	7.957201	6.734962	6.535088	6.015718				6.9694		7.766184			7.712313		7.266759	7.500257	7.071878	6.978867	6.383456	PI 36:3	INCHIKEY:FBGOQPZREDXNKQ-ITKCCTETNA-N	C 45H 81O 13P	860.5	14.21	0.04
PI(P-20:0/17:2(9Z,12Z))				6.615753	7.101041		6.481315	5.982771					6.9694	5.167123	7.222045	6.957088				6.806909	7.148839		6.978867	6.541442	PI(P-20:0/17:2(9Z,12Z))	INCHIKEY:KNQSKOYIVAQKTO-PZDXFZPPSA-N	C 46H 85O 12P	860.6	14.34	0.34
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone_RT12						7.955898																8.379289			4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone_RT12	HMDB:HMDB32913	C 13H 22O	194.2	26.9	0.53
9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R]_RT11																7.163009				6.982621					9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R]_RT11	INCHIKEY:XHHYJZGDOMKLEE-RLDLTEIJSA-N	C 18H 32O 5	328.2	15.59	0.55
25-Hydroxy-6,19-dihydro-6,19-ethanovitamin D3_RT2		8.227505	8.104882			8.12216					7.507898		5.062332			8.027559		8.269327							25-Hydroxy-6,19-dihydro-6,19-ethanovitamin D3_RT2	INCHIKEY:QFJUOTJDAYLASI-CFXULDKHSA-N	C 29H 48O 2	428.4	16.01	0.19
Oleragenoside	6.667851	6.238526	6.089538	6.468964	6.622387	6.055404	5.914775						5.877075	6.498332	5.915991	7.395347	7.398762	6.643867				4.570471			Oleragenoside	HMDB:HMDB36943	C 42H 64O 16	824.4	9.07	0
3alpha,7alpha,22S-trihydroxy-5alpha-cholestan-26-oic acid_RT1										4.870515	6.791585	7.003337							5.118237	5.619381	5.960382	5.905571	6.886665	6.396825	3alpha,7alpha,22S-trihydroxy-5alpha-cholestan-26-oic acid_RT1	INCHIKEY:MDFNVHMQCZHMCN-PAHFLKEOSA-N	C 27H 46O 6	466.3	11.12	0
Corchorifatty acid D_RT13	5.7215				5.542834		6.772939	6.535711	6.81974	6.809322		6.574764				5.578208	4.785743		7.053511	6.866528	6.818666	6.896989	6.431247	6.090331	Corchorifatty acid D_RT13	HMDB:HMDB33243	C 18H 28O 4	308.2	16.32	0
PS 31:0					6.448339			7.366972		7.125884		6.963842		6.567829		6.560521	6.346097	6.335958	6.682315	7.257943	7.409639	7.226876	7.053742		PS 31:0	INCHIKEY:FFMZPLCSOOQQQC-LONTWWBWNA-N	C 37H 72NO 10P	721.5	14.3	0.14
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT8	7.596115	7.573102	7.411901	7.358936									6.76977						7.973704				7.727228		(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT8	HMDB:HMDB34555	C 31H 50O 2	454.4	16.15	0.11
NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol_RT6							7.261971	7.133982			7.538166														NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol_RT6	INCHIKEY:GGIDHIBVLYVTAU-QGPLIYBISA-N	C 20H 30O 13	478.2	15.64	0.28
15-methoxy-tricosanoic acid_RT3							6.687715	7.405256	6.943398	7.154115	7.123598	7.187012							7.332571	6.959127	7.220336	7.283628	7.032825	6.683551	15-methoxy-tricosanoic acid_RT3	INCHIKEY:XAHQMQMCLFTERG-UHFFFAOYSA-N	C 24H 48O 3	384.4	16.19	0
8E,10Z-Dodecadienal_RT3		8.240966	8.275182		8.299742										8.22389										8E,10Z-Dodecadienal_RT3	INCHIKEY:TYICDYOLAPJHGA-AWYLAFAOSA-N	C 12H 20O	180.2	22.64	0.24
NCGC00347603-02!2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde_RT4	4.658023	5.749147	5.825774	5.157915		6.629918		4.547883					6.272254	5.424801	5.886355	6.655968	6.109944	7.055271							NCGC00347603-02!2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde_RT4	INCHIKEY:QAPOXOGEDXIOHD-VZRGJMDUSA-N	C 23H 32O 3	356.2	14.01	0
(+)-makassaric acid_RT8								9.001625			7.303894									8.000724	8.825416	6.502308	8.488513		(+)-makassaric acid_RT8	INCHIKEY:VIOMEESUKISOEL-XDEZJFBHSA-N	C 27H 38O 3	410.3	18.68	0.35
2-(4-Methylphenyl)-2-propanol_RT6		6.040326	6.299674	6.318875	6.722569	6.142071	6.636333	6.75627	5.273883	6.802795	7.064261	6.915463	6.832917	6.914493	6.745234	6.022736	6.501102	6.586524	6.887939	6.932166	6.703462	6.88713	6.754042	6.827837	2-(4-Methylphenyl)-2-propanol_RT6	HMDB:HMDB29652	C 10H 14O	150.1	12.81	0.04
Tritolyl phosphate_RT15	7.529685	7.368498	7.331782	7.411737	7.314169		7.397191	7.449781	7.382439	7.526814		6.655278			7.534204	7.301974	7.72214	7.68369	7.654568	7.737795	7.572789	7.702728	7.458003	7.41148	Tritolyl phosphate_RT15	CASNO:1330-78-5	C 21H 21O 4P	368.1	25.71	0.08
Soyasapogenol C_RT4							7.728517	7.344529							7.516901				7.124286	8.266834	8.079254	6.862492	7.425746	6.910854	Soyasapogenol C_RT4	HMDB:HMDB34506	C 30H 48O 2	440.4	14.53	0.01
1,26-Hexacosanediol														5.446974						7.076345	4.466919	6.912615	6.980995		1,26-Hexacosanediol	HMDB:HMDB36581	C 26H 54O 2	398.4	16.95	0.11
6''-p-Coumaroylprunin_RT2							8.531668																		6''-p-Coumaroylprunin_RT2	HMDB:HMDB37583	C 30H 28O 12	580.2	7.54	0.47
Triphenyl phosphate_RT2																8.427453									Triphenyl phosphate_RT2	CASNO:115-86-6	C 18H 15O 4P	326.1	21.97	0.47
Cluster of 17-phenyl-trinor-PGE2	6.760657	7.05345	7.202779	5.769775	5.049058	5.4581	6.857788	7.134897	6.796451	6.873988	6.412066	7.25748	5.93101		6.061785	6.369315	6.90894	6.502023	7.379146	7.022955	6.659514	7.530984	6.470737	6.622724	Cluster of 17-phenyl-trinor-PGE2	INCHIKEY:FOBVMYJQWZOGGJ-XYRJXBATSA-N	C 23H 30O 5	386.2	16	0
17-phenyl-trinor-PGE2	4.300246	5.075919	6.025715				6.047626	5.75393	6.219251	6.46193	6.043172	6.580794	5.93101		5.795702	4.645206	6.667479	6.42665	6.749328	5.595125	5.304388	6.365919	5.949942	6.087651	17-phenyl-trinor-PGE2	INCHIKEY:FOBVMYJQWZOGGJ-XYRJXBATSA-N	C 23H 30O 5	386.2	16	0.02
Sufentanil_RT3	6.754974	6.636886	6.644429	5.769775	5.049058	5.4581	6.857788	6.887623	6.749008	6.873988	6.412066	7.062024	5.93101		6.061785	6.369315	6.905733	6.502023	7.379146	7.00118	6.649251	7.25546	6.470737	6.622724	Sufentanil_RT3	CASNO:56030-54-7	C 22H 30N 2O 2S	386.2	16.09	0
Tetracosatetraenoyl carnitine_RT3					6.958342																				Tetracosatetraenoyl carnitine_RT3	HMDB:HMDB60158	C 31H 53NO 4	503.4	11.48	0.47
5-(1-oxopropan-2-yl)isolongifol-5-ene_RT5				7.232356												7.607633	7.239214	7.233802	6.970288						5-(1-oxopropan-2-yl)isolongifol-5-ene_RT5	INCHIKEY:UZEYTOTWRRZDNB-UAGUUWOPSA-N	C 18H 28O	260.2	10.68	0
1alpha-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT2								7.983448			7.036836		6.677852							7.292665	7.326012		7.105735	6.735544	1alpha-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT2	INCHIKEY:JZBYHWKQWSLBDQ-NBCLANQFSA-N	C 28H 42O 4	442.3	14.5	0.45
18:2(5Z,9Z)(17Me)_RT4	7.076793	6.789592	7.13486	6.933432	6.893961	6.843593	7.221513	7.355383	7.310873	7.33477	6.739079	6.834201	6.14982	6.893799	7.16021	7.041378	7.381018	7.378307	6.882942	7.494555	7.327534	7.398223	7.346287	6.784285	18:2(5Z,9Z)(17Me)_RT4	INCHIKEY:LHACCDYASDXWID-GRKGQFRWSA-N	C 19H 34O 2	294.3	16.66	0.25
N-heptanoyl-homoserine lactone_RT1	6.755414	6.624669	6.71131		7.128278	7.127667			6.363771	6.5387		5.361859				6.736013	7.162862		6.453493	6.72427	6.284704	6.913523	6.476616		N-heptanoyl-homoserine lactone_RT1	INCHIKEY:FTMZLSDESAOPSZ-VIFPVBQESA-N	C 11H 19NO 3	213.1	9.27	0.2
20-oxo-heneicosanoic acid_RT6	4.897036	6.680818	5.483279	6.750229	7.175682	6.608811	6.60209	5.808209	6.1228	5.967223		4.557185		5.399056	5.531552	6.734502	6.840468	7.03646	6.869245	6.644508	6.737692	7.012869	5.635608	6.665951	20-oxo-heneicosanoic acid_RT6	INCHIKEY:MAGPQMMJCMNJQT-UHFFFAOYSA-N	C 21H 40O 3	340.3	20.89	0
(24S)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT7	9.105921																9.277395								(24S)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT7	INCHIKEY:QBLPQGCPHVNTFS-HNDNRCAWSA-N	C 26H 42O 4	418.3	15.19	0.55
MLS001140938-01!4-[[[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid_RT3								6.944774												6.578576					MLS001140938-01!4-[[[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid_RT3	INCHIKEY:SYEOCUOTXUJMEV-UAPYVXQJSA-N	C 27H 29NO 7	479.2	13.1	0.53
Wanepimedoside A_RT2																		7.419398	6.505958						Wanepimedoside A_RT2	INCHIKEY:BVEUNAOFYLSYJU-UQSYPMJCSA-N	C 33H 42O 15	678.3	14.33	0.51
Calomelanone_RT2					7.636724			7.09062							7.246515		6.463823		7.171103		7.167967	7.065843			Calomelanone_RT2	INCHIKEY:VVDZZNWYISOIDK-UHFFFAOYSA-N	C 17H 18O 5	302.1	9.36	0.7
Thymol_RT8	8.850496			9.007359									8.887796	8.876417				9.117033	9.282207	9.235986				8.946081	Thymol_RT8	CASNO:89-83-8	C 10H 14O	150.1	23.89	0.37
Peonidin 3-(4'-arabinosylglucoside)_RT1									7.784804	7.660898	7.35077	7.309445	8.548536	8.141656						7.497372	6.529979		7.215963	6.963641	Peonidin 3-(4'-arabinosylglucoside)_RT1	INCHIKEY:FTIVSPBWRBIYQF-XZQWWQLNSA-O	C 27H 31O 15	595.2	5.48	0.08
5-(2-hydroxyethyl)isolongifol-5-ene_RT1										7.021895		7.365553												7.051018	5-(2-hydroxyethyl)isolongifol-5-ene_RT1	INCHIKEY:NFXJQOBAEPGJFX-GUYCJALGSA-N	C 17H 28O	248.2	9.18	0.09
Demethyloleuropein_RT1							6.643446	6.683219	6.627774	6.719302	6.758751	6.650611					4.797396		6.549283	6.221719	4.584928	6.811253	6.675262	6.271185	Demethyloleuropein_RT1	HMDB:HMDB36121	C 24H 30O 13	526.2	7.54	0
2-Hexenoylcarnitine_RT3		7.293376	7.299667		7.292856	7.013243	7.490567	7.287839	6.622616	7.267814	6.331286	6.241085		7.297819					7.366466		7.190264	6.847728	7.287553	6.343282	2-Hexenoylcarnitine_RT3	HMDB:HMDB13161	C 13H 23NO 4	257.2	10.79	0.46
Obtusifoliol_RT3							7.238662												7.055855				7.002268		Obtusifoliol_RT3	INCHIKEY:MMNYKQIDRZNIKT-VSADUBDNSA-N	C 30H 50O	426.4	15.47	0.64
3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT5		7.029305		7.07394	7.433464		8.42094	7.063671	7.568476	6.683368			7.241376	6.350999	7.569442	7.831067	7.561639	7.773473	7.699501	8.088206	8.648996	6.640229	7.082377	4.625478	3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT5	HMDB:HMDB36404	C 32H 52O 3	484.4	15.21	0.02
Phe-Arg_RT3	7.576404	7.128048	7.142683	7.185977	7.160138	7.024564	6.916604	6.875521	7.227393	6.882996	6.834094	6.928399	6.626502	7.073753	7.187854	7.080033	7.806828	7.691398	7.042626	7.860812	7.349464	7.672383	7.500975	6.88852	Phe-Arg_RT3	INCHIKEY:OZILORBBPKKGRI-UHFFFAOYSA-N	C 15H 23N 5O 3	321.2	11.16	0.14
3alpha,7beta-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid	7.130826	6.976813	6.984121	7.073132				4.50039	6.695479	4.950513			6.306701	7.439504	6.776505	7.50605	7.102539	6.86998	5.660073	6.92943	6.839569	6.106437	4.591992		3alpha,7beta-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid	INCHIKEY:MIHNUBCEFJLAGN-LQBOHOEBSA-N	C 24H 38O 5	406.3	14.02	0.01
roseoside_RT2	8.894929	8.600469	8.345822	8.33737	8.889489	8.742634	7.170671	6.368439	6.682982	7.166504	7.181796	7.730257	8.507242	8.083634	8.741585	8.063111	7.891797	8.592726	8.455577	8.519856	5.708877	6.092742	8.057572	7.135615	roseoside_RT2	INCHIKEY:SWYRVCGNMNAFEK-MHXFFUGFSA-N	C 19H 30O 8	386.2	7.34	0.03
PA 24:1_RT1	6.643723	6.562454	6.666271	6.507101	6.998936	6.604819	6.195277	5.85208	6.992023	6.035085		5.6272		7.625427		7.102338			7.067121	6.51396	6.670186	6.726777	6.415467	5.009557	PA 24:1_RT1	INCHIKEY:MXUCLQXADLGFQS-VBDJQIBTNA-N	C 27H 51O 8P	534.3	7.52	0.42
3-(3,4-Methylenedioxyphenyl)propenal_RT6					8.953655																				3-(3,4-Methylenedioxyphenyl)propenal_RT6	HMDB:HMDB33813	C 10H 8O 3	176	22.24	0.47
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)_RT2					7.05626								7.13777	7.102561	7.180995										Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)_RT2	HMDB:HMDB37423	C 37H 38O 18	770.2	8.1	0
Jaceidin 4'-glucuronide_RT1	4.745405	5.228637	6.190112	6.617678	5.276103	5.941914							5.088316		5.686661										Jaceidin 4'-glucuronide_RT1	INCHIKEY:IXUDTZUOBGRRSD-OOKBJPBESA-N	C 24H 24O 14	536.1	3.17	0
Phthalide_RT3			8.335177		8.403427										8.398599										Phthalide_RT3	HMDB:HMDB32469	C 8H 6O 2	134	22.56	0.66
7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside_RT2		6.343651		4.823672	7.016757		6.089066	6.821364	6.701437	6.895597	6.571676	6.668555		6.717063	6.631995	4.625407	6.724658	6.999578	7.148762	6.860038	7.012005	6.380968	6.342581	5.799369	7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside_RT2	INCHIKEY:FBUPXHQDNXCVLC-XMUKAOGYSA-N	C 24H 26O 9	458.2	11.08	0.24
(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT1				9.150431			9.288427																		(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT1	INCHIKEY:LZTXMVHOUSVQPL-XLDAUDPLSA-N	C 26H 42O 4	418.3	0.62	0.55
(R)-carnitinyl-CoA betaine_RT2	8.476013	8.527259	8.729059	8.570771	8.654344	8.349009	8.943984	9.057807	8.581952	9.005832	8.634168	8.830774	8.570245	8.498735	8.588029	8.616996	8.618778	8.37463	8.852714	8.89005	8.974828	8.881566	8.884602	8.935028	(R)-carnitinyl-CoA betaine_RT2	INCHIKEY:BBRISSLDTUHWKG-PVMHLSDZSA-N	C 28H 49N 8O 18P 3S	910.2	15.38	0.01
L-beta-aspartyl-L-threonine _RT1			6.647361	6.699294		6.809205	6.355762	5.830891	6.221619	6.354316	5.127752	4.579803	6.567068	8.346374	8.468203	7.124505	8.127693	8.082197	6.912193	6.43401	6.376469	6.407793	6.16145	4.742708	L-beta-aspartyl-L-threonine _RT1	HMDB:HMDB11169	C 8H 14N 2O 6	234.1	0.98	0.02
18-oxo-nonadecanoic acid_RT5	7.565467	7.348916	7.419854	6.899898	7.521264	6.427445	7.390831	7.370901	7.32045	7.053163		6.883851	7.292971	6.663812	7.291343	7.786587	7.09334	7.625496	7.413844	7.525686	7.244906	7.17232	7.271092	7.13535	18-oxo-nonadecanoic acid_RT5	INCHIKEY:ZNFQHZMNVKPFIZ-UHFFFAOYSA-N	C 19H 36O 3	312.3	11.72	0.09
Nb-p-Coumaroyltryptamine_RT1							6.294878		6.477499	6.399516	7.488285	5.839925											6.395953		Nb-p-Coumaroyltryptamine_RT1	HMDB:HMDB41518	C 19H 18N 2O 2	306.1	14.05	0.03
1-(2-Nitrobenzylidenamino)-2,4-imidazolidinedione_RT3		5.877843	6.374147	6.479463	5.975786	5.928609	6.794516	6.834175	6.583796	6.664153	6.793295	6.454554	5.520611	6.648856	6.703936	6.681978	6.837638	6.903608	7.192708	6.838242	6.799122	7.123508	7.144757	6.864167	1-(2-Nitrobenzylidenamino)-2,4-imidazolidinedione_RT3	CASNO:1228184-63-1	C 10H 8N 4O 4	248.1	20.78	0.01
alpha-Santalene_RT9										7.486173		7.032958													alpha-Santalene_RT9	HMDB:HMDB34939	C 15H 24	204.2	15.55	0.06
MG 15:1_RT6	7.265491							6.749211		8.835278										8.847409	7.105642				MG 15:1_RT6	INCHIKEY:XRWNOCDEVOKWAS-GAFIJXMBNA-N	C 18H 34O 4	314.2	11.17	0.42
Machaerol C_RT3	4.279515	5.24672			6.339627		6.134482	6.938938	6.778759	6.904191	6.902355		5.06524	6.035857	6.409933	5.469602	6.135193	6.066768	6.394701	6.181036	6.819716	6.30729	5.703766	6.020016	Machaerol C_RT3	INCHIKEY:MPMBSINUBZFOIE-UHFFFAOYSA-N	C 18H 20O 7	348.1	9.1	0.09
35-aminobacteriohopane-31,32,33,34-tetrol	7.13014	5.059333	6.642968	7.883076	6.433725	5.701501	5.781666	4.860805	6.147552	5.674999			6.569	6.297629		6.642958	7.109857	6.462578	6.595008	5.049325	5.730586	4.887012	4.60012		35-aminobacteriohopane-31,32,33,34-tetrol	INCHIKEY:DHHKTEPKISBNFR-SUSYFHNSSA-N	C 35H 63NO 4	561.5	10.84	0.05
NCGC00347745-02!_RT4	6.573223	6.770253		4.839025	6.742467			7.27662		7.265404		7.510234		6.942561	6.953143	5.151256			7.337699	7.0581	7.278008	7.287735		6.929345	NCGC00347745-02!_RT4	INCHIKEY:XQJFWXFZEDKVQR-UHFFFAOYSA-N	C 30H 32O 10	552.2	10.8	0.41
2E,4E,6E,8E-Decatetraenedioic acid_RT1	8.192451	5.24328	7.671812	8.351347	6.715936	6.179136	6.56713	8.741917	8.417233	8.640897	8.572116	8.142585	5.995619	6.392998	8.216302	8.125072	8.501193	8.000516	8.34017	9.170725	8.002675	6.034066	5.99429	5.294592	2E,4E,6E,8E-Decatetraenedioic acid_RT1	INCHIKEY:QHYKVJVPIJCRRT-QEQQUMNJSA-N	C 10H 10O 4	194.1	2.76	0.03
Stearamide	6.963852	7.163851	6.79188	6.978563	6.884443	6.881846	7.131325	6.557208	7.178781	6.440234	5.569962	6.606743	6.318944	6.603594	6.723913	6.826593	6.94869	7.068122	7.255028	7.157277	6.594353	7.156993	7.161203	6.82498	Stearamide	INCHIKEY:LYRFLYHAGKPMFH-UHFFFAOYSA-N	C 18H 37NO	283.3	17.25	0.03
SQDG 38:8	7.330028	7.383127	7.386192	7.195127		7.392932		5.339301					7.517613	7.548465	7.491378	6.730706	6.897518	7.180735	6.787469	6.635254	6.690116	6.422795	5.320497		SQDG 38:8	INCHIKEY:NEICCIXLIUTABV-YFPRQOAMSA-N	C 47H 74O 12S	862.5	13.85	0
(3R,7R)-1,3,7-Octanetriol_RT1	8.858848	8.939555	8.971966	8.917358	9.007995	8.811575	9.096634	9.202211	8.97727	9.24184	8.93104	8.953194	8.844549	8.858631	9.01273	8.890259	8.995359	8.940832	9.172283	9.229277	9.240034	9.244584	9.124702	9.062362	(3R,7R)-1,3,7-Octanetriol_RT1	HMDB:HMDB33625	C 8H 18O 3	162.1	8.58	0.01
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine	7.276692	6.813697	7.01957	6.735644	7.366546	6.856478	7.641027	7.026442	7.11616	7.679022	6.201274	7.106373	7.178982	6.951152	6.948724	6.954649	6.940092	6.823842		7.415706		7.434996	7.251386	7.06811	(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine	HMDB:HMDB33662	C 11H 15N 5O 4S	313.1	6.22	0.45
Dide-O-methylsimmondsin_RT1	6.733979	6.824264	7.138726	7.179244	7.096857	6.985945	6.423375	7.183246	6.830986	7.079778	7.240903	7.022272	7.5418	7.602518	7.47593	7.014498	7.617747	7.478056	7.273065	7.4484	7.52617	7.074853	7.583929	7.561231	Dide-O-methylsimmondsin_RT1	HMDB:HMDB41207	C 14H 21NO 9	347.1	1.36	0.01
Artemisiatriene_RT2	8.750263			8.659407	8.737866						8.526896	8.665893	8.421845	8.509267	8.634262		9.029621	8.990881	9.026636						Artemisiatriene_RT2	HMDB:HMDB41574	C 10H 16	136.1	2.01	0.39
Cer 24:0_RT4	5.827565	6.205084	6.071919	6.31861	6.042696	6.210391	5.451629	6.217957	5.341773	5.141018		4.857337	5.923712	6.141901	5.918817	5.439209	5.849953	5.776823	6.323849	5.956421	6.390442	6.491164	6.356116	5.621395	Cer 24:0_RT4	INCHIKEY:OCUXYIMEIYKISQ-VUEPYQETNA-N	C 24H 49NO 3	399.4	20.72	0
DGTS 25:2							6.791504	6.734849	6.597616	7.103359	6.376438	6.936534	6.519341				5.609548	5.693641	7.087714	6.622094	6.720311		6.853814	7.108644	DGTS 25:2	INCHIKEY:LFWQOBITDQNOMH-KTMWLEFISA-N	C 35H 63NO 7	609.5	15.77	0
Hexandraside E							6.929353	6.5182	5.930802	5.315404	6.195711	5.641435							4.898857	5.207749					Hexandraside E	INCHIKEY:SLUGZPRLJCECEX-RFKUPWJGSA-N	C 32H 38O 16	678.2	2.79	0
1-Isothiocyanato-7-(methylsulfinyl)heptane_RT2										4.388815	6.360029	4.979647				4.967721	5.727652	4.702271				4.235136	6.75244	5.345067	1-Isothiocyanato-7-(methylsulfinyl)heptane_RT2	HMDB:HMDB38441	C 9H 17NOS 2	219.1	13.99	0.01
3-Methyl-5-pentyl-2-furanundecanoic acid_RT7	8.661048	8.680174	9.070417	8.479877	8.782747	8.675172	9.082612	9.370764	9.24519	9.141561	8.668088	8.920512	8.824189	8.891032	8.87503	9.159233	8.863974	8.703768	9.150124	9.099437	9.177675	8.86422	8.864145	8.925676	3-Methyl-5-pentyl-2-furanundecanoic acid_RT7	HMDB:HMDB31005	C 21H 36O 3	336.3	15.57	0.01
N-gamma-Glutamyl-S-allylcysteine_RT4	6.426279	6.516219	6.362137	5.84934	6.213962	6.092395	6.492396	6.45709	6.48086	6.458257	6.411229	6.179458		5.83649	6.089252	5.713279	6.423713	6.525983	6.542088	6.325861	6.348926	6.424815	6.417993	6.363013	N-gamma-Glutamyl-S-allylcysteine_RT4	HMDB:HMDB31874	C 11H 18N 2O 5S	290.1	15.19	0.02
9,10-dihydroxy-2-decenoic acid_RT5		8.104815					7.825762		8.115122			6.633113			7.093832	7.277403	8.01217		8.016411	8.13869	7.821528				9,10-dihydroxy-2-decenoic acid_RT5	INCHIKEY:LJVFDEUMLMNPKS-FNORWQNLSA-N	C 10H 18O 4	202.1	10.65	0.03
DGDG 38:6_RT2	7.473009			7.552332													7.257124					7.134778			DGDG 38:6_RT2	INCHIKEY:YKYKXSLGSLTTEF-SBPLVFCTSA-N	C 53H 88O 15	964.6	15.81	0.73
Starch acetate_RT1	6.870947	7.301523	7.084273	7.181408	7.602531	6.763761	7.788391	7.223311	7.702915	7.419369	7.379261	6.961519	7.226058		7.489324	7.428241	6.944958	6.617758	7.480919	6.927024	6.919646	7.294201	6.725602	6.1163	Starch acetate_RT1	HMDB:HMDB29891	C 12H 18O 9	306.1	1.22	0.52
12,13-dihydroxy-11-methoxy-9-octadecenoic acid_RT1							6.487509	6.129269	6.832947	7.083817	7.032609	7.557903	5.022967			6.16285	6.58013		6.543598	6.783054	6.659861	7.449672	7.318156	6.682758	12,13-dihydroxy-11-methoxy-9-octadecenoic acid_RT1	INCHIKEY:VLWJNSLOMXQTLE-SDNWHVSQSA-N	C 19H 36O 5	344.3	8.1	0
Medicanine_RT1	8.305337	8.208095	8.23561	8.172121	8.205772	7.899379	8.385241	8.314293	8.183142	8.493361	7.870893	7.911548	7.606575	8.399211	8.388416	8.05437	8.460441	8.266995	6.776931	8.283968	8.415784	8.499148	8.068233	7.949368	Medicanine_RT1	HMDB:HMDB38625	C 7H 13NO 3	159.1	1.23	0.89
Erythrinine	6.107631	5.839469	6.35189	6.573107	6.122206	5.598082	6.646524	6.783408	6.582842	6.608934	6.292036	6.499483	6.315652	6.615422	6.539087	6.277074	6.460724	6.150337	6.685337		6.591017	6.765556		6.758398	Erythrinine	INCHIKEY:GFSAAWPDCQHEAN-UHFFFAOYSA-N	C 19H 23NO 4	329.2	16.74	0.76
Cluster of 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside	5.700384	5.274971	7.229408	5.950029	5.972377	7.013581	6.668807	7.137037	6.56295	6.634446	6.296865	6.443355	6.845087	7.142188	7.209567	6.463907	6.937893	7.066844	6.631023	6.807852	6.808818	6.717096	7.010935	6.660508	Cluster of 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside	HMDB:HMDB33237	C 16H 30O 10	382.2	7.2	0.25
1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside			7.108104	5.425179	5.724481		6.668807	7.137037	6.55518	6.634446	6.296865	6.443355	6.678389	7.020027	7.003469	5.961384	5.635529	6.265404	6.525806	6.807852	6.808818	6.717096	7.010935	6.660508	1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside	HMDB:HMDB33237	C 16H 30O 10	382.2	7.2	0.01
Tofisopam	5.700384	5.274971	7.229408	5.950029	5.972377	7.013581	6.668807	7.137037	6.56295	6.634446	6.296865	6.443355	6.845087	7.142188	7.209567	6.463907	6.937893	7.066844	6.631023	6.807852	6.808818	6.717096	7.010935	6.660508	Tofisopam	HMDB:HMDB15699	C 22H 26N 2O 4	382.2	7.22	0.25
Mycosanoic acid (C24)_RT1			7.854981	7.814442	7.963752		8.150747	8.158656		7.914929		7.76126			8.031727	7.481541		7.774568	8.438834	8.31185	8.576685	8.44398	8.287661	7.93487	Mycosanoic acid (C24)_RT1	INCHIKEY:QYNTVLCDAYKUMH-GOTSBHOMSA-N	C 24H 48O 2	368.4	15.53	0.04
MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT12										7.654754															MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT12	INCHIKEY:ZQAWQVWCKYGMNE-CVIBNLPVSA-N	C 23H 26ClF 3N 2OS	470.1	15.9	0.47
2-keto-n-caprylic acid_RT7	8.314559	8.934587	9.045543	8.824277	9.054709	7.78015	9.148718	9.211794	9.023085	9.256824	8.83876	9.087089	8.938585	7.555667	8.760053	7.388625	9.144953	9.05105	9.292116	9.330151	9.313196	9.278071	9.155882	9.100433	2-keto-n-caprylic acid_RT7	INCHIKEY:GPPUPQFYDYLTIY-UHFFFAOYSA-N	C 8H 14O 3	158.1	11.94	0.32
Isosyringinoside_RT1		6.070805	6.54914	6.39566	6.588552		7.265378	7.368878	7.21247	7.288693	7.452051	7.087143	6.664923	6.474291	6.239699	6.734361	6.683846	6.354896	7.037862	7.215866	7.333062	7.537752	7.658419	7.279865	Isosyringinoside_RT1	HMDB:HMDB40814	C 23H 34O 14	534.2	7.44	0
3-Hydroxymyristic acid_RT1	6.93531	6.552972	6.621646	6.503934	6.787553	6.846732	6.964925	6.813917	6.66597	6.757506	6.802163	6.679177	6.85924	6.496918	6.112148	6.6027	7.495202	7.612699	6.952881	7.285135	7.382826	6.607018	6.686419	6.758942	3-Hydroxymyristic acid_RT1	CASNO:1961-72-4	C 14H 28O 3	244.2	10.15	0.04
Myristyl laurate_RT1				7.378456			7.920981	7.886234	7.599092	7.664585		7.510391							7.936816	7.909676	7.862072	7.917503	7.549373	7.850825	Myristyl laurate_RT1	INCHIKEY:FNMPODAQERUMDD-UHFFFAOYSA-N	C 26H 52O 2	396.4	15.81	0
1H-Tetrazole, 5-phenyl-_RT11	9.152798	9.149527	9.189039		9.400731	9.077284		9.247938						9.39078	9.473856	9.069143		9.106709			8.892669	9.339266	8.903234		1H-Tetrazole, 5-phenyl-_RT11	CASNO:18039-42-4	C 7H 6N 4	146.1	20.17	0.33
Mycolipanolic acid (C24)_RT1					5.813777		6.909046	6.625359					6.635448		6.133396		5.744327	5.28916	6.702204	6.70979	6.361911	6.712848	6.583457	6.713462	Mycolipanolic acid (C24)_RT1	INCHIKEY:ZBLKLSFDPKPPQY-MLCQCVOFSA-N	C 24H 48O 3	384.4	12.09	0
NCGC00384507-01!	6.683547	6.145876	6.480989	7.129775	6.936106	6.722102							5.495297	6.885124	6.607934	6.387243	6.555089	6.547256							NCGC00384507-01!	INCHIKEY:PONPPNYZKHNPKZ-BAHCCNBTSA-N	C 32H 32O 14	640.2	9.49	0
Suberohydroxamic acid_RT1	7.841755	7.35259	7.246408	7.460736	7.430134	7.282994	7.600011	7.274361	7.393081	7.873876	7.337492	7.127131		6.894007	7.286766	7.477314	8.216575	8.182034	7.687276	7.398839	7.28824	7.824653	7.293648		Suberohydroxamic acid_RT1	CASNO:38937-66-5	C 8H 16N 2O 4	204.1	1.2	0.12
Lupinenol	6.386842	6.565045	6.762889	6.248208	6.788568	6.505001	8.620814	6.877822	7.271662	7.260355	6.953788	6.972933	6.21145	6.819184	6.775678		6.533264	6.455687	6.379308	6.730736	6.380162	6.997437	7.134308	7.012043	Lupinenol	INCHIKEY:VEBKLRPESKIERY-UHFFFAOYSA-N	C 25H 26O 6	422.2	5.5	0.02
(Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)					5.034069		6.770434	6.671065					5.542546	4.235962	5.365782		4.532738	4.425704		6.753599					(Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)	HMDB:HMDB31943	C 22H 29NO 9S	483.2	7.12	0.17
Sphingofungin E_RT6	7.461183	7.390882	7.812624	7.97177	7.278412	7.714029							7.192348	7.327865	7.557483	7.558734	7.448029				7.010283	6.968174			Sphingofungin E_RT6	INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N	C 21H 39NO 7	417.3	12.49	0
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate	7.751539	5.802039	5.802615	5.769119													4.214933								1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate	HMDB:HMDB30827	C 23H 26O 7	414.2	12.07	0
3,4-Dihydrocoumarin_RT2	8.743855		8.875618				8.956053	9.08889	8.865063	9.074864	8.771014					8.773669			8.988676		9.074236	9.057112	9.010136	8.915099	3,4-Dihydrocoumarin_RT2	CASNO:119-84-6	C 9H 8O 2	148.1	14.86	0.02
Anofinic acid_RT3													8.365896	7.682125					8.594731	8.833164					Anofinic acid_RT3	HMDB:HMDB33303	C 12H 12O 3	204.1	15.8	0.03
3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol_RT4	8.092533	7.622799		7.942821	7.868987	7.577504							7.606466		7.861814	7.572839									3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol_RT4	HMDB:HMDB41411	C 12H 16O 3	208.1	8.45	0.02
cis-3-Hexenyl b-primeveroside	7.6975	7.639887	7.344728	7.552033	7.482553	7.449592	6.129764	4.486359				4.632854	6.793197	6.499276	6.930434	6.669086	6.121814	6.474966	5.778013					5.15891	cis-3-Hexenyl b-primeveroside	HMDB:HMDB31690	C 17H 30O 10	394.2	7.19	0
Muramic acid_RT1	7.463958	7.428957	7.626847	7.418791	7.636871	7.397406	6.940719	6.810599	6.982034	6.637191	6.513669	6.325621	7.104989	7.281127	7.343035	7.442169	7.416202	7.390015	7.443767	7.105636	7.001325	7.103029	6.868343	5.633148	Muramic acid_RT1	HMDB:HMDB03254	C 9H 17NO 7	251.1	1.13	0
MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT11						4.887325		7.941316	7.454679		7.866646	7.78273						4.748153		7.75983	7.769508	7.246233	7.457106	7.309856	MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT11	INCHIKEY:ZQAWQVWCKYGMNE-CVIBNLPVSA-N	C 23H 26ClF 3N 2OS	470.1	14.49	0.02
8E-Heptadecenedioic acid_RT1	6.795439	7.259604	6.803556	6.478975	7.004127	7.048949	6.743225	6.54645	6.706416	5.763111	5.80727	6.477723	6.391153	6.487471	6.904631	6.272787	6.909174	6.910965	6.821723	6.769179	6.777319	6.803372	6.912399	6.807387	8E-Heptadecenedioic acid_RT1	INCHIKEY:VDTSYDDUGXHLDV-OWOJBTEDSA-N	C 17H 30O 4	298.2	10.92	0.02
PC 42:12_RT1	6.298917													6.747332			6.214219					5.624315			PC 42:12_RT1	INCHIKEY:BQJBUDKDOKUUSU-DUQTVPFRNA-N	C 50H 76NO 8P	849.5	13.22	0.7
NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT3			6.912418					7.391762		7.193849	6.948579	7.154744							7.237907	7.025805	7.33023			6.97462	NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT3	INCHIKEY:YTCVPMVUPQABQB-UHFFFAOYSA-N	C 12H 16O 7	272.1	12.02	0.01
11S-HOME(12E)_RT9						7.697965							7.657258												11S-HOME(12E)_RT9	INCHIKEY:ONAMALXVRDKFRJ-GWKQRERASA-N	C 18H 34O 3	298.3	14.58	0.56
Samin_RT1	7.087776	6.777787	6.264337	6.287015	7.572137	6.924093	7.665179	7.878112		7.685367	7.897307	7.773082	6.860926	7.115066	6.844143	9.200228	9.318322	7.041393	7.764005	7.771858	7.802291	7.499087	7.66761	7.471318	Samin_RT1	HMDB:HMDB38926	C 13H 14O 5	250.1	7.09	0.06
6-keto stearic acid_RT11									8.605896			8.392029		7.668724	7.966529	8.46032		8.409092		8.004376			8.336042		6-keto stearic acid_RT11	INCHIKEY:QZLYZQUYIQGGOQ-UHFFFAOYSA-N	C 18H 34O 3	298.3	16.43	0.66
Nis(monooleoylglycero)phosphate (S,R Isomer)_RT2																				6.913123	7.294562	6.598864	6.999736	7.151144	Nis(monooleoylglycero)phosphate (S,R Isomer)_RT2	CASNO:748759-46-8	C 42H 79O 10P	774.5	15.39	0
6-hydroxy-4-Undecanolide_RT7			6.828719		7.340077				6.394343																6-hydroxy-4-Undecanolide_RT7	INCHIKEY:GNPDQWWIALTIDQ-UHFFFAOYSA-N	C 11H 20O 3	200.1	13.8	0.6
Decarbamoylsaxitoxin_RT2	7.638483								7.110776	6.674339		6.615765								7.158371		7.168821	7.189136	7.068867	Decarbamoylsaxitoxin_RT2	HMDB:HMDB38319	C 9H 16N 6O 3	256.1	11.02	0.16
Phellodensin F_RT2										6.671689												6.433203			Phellodensin F_RT2	INCHIKEY:BMYUIXRQCPBGKG-SKSDNVLZSA-N	C 26H 30O 10	502.2	8.96	0.54
(+)-7-epi-Syringaresinol 4'-glucoside_RT1							6.548764	7.194719	6.238176	6.429666	6.022937	5.742259							6.786647	6.332357	5.860942	6.352116	6.891143	5.735514	(+)-7-epi-Syringaresinol 4'-glucoside_RT1	HMDB:HMDB38261	C 28H 36O 13	580.2	7.15	0
Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT3	7.396233	7.078837	7.5017	7.216561	7.417019	6.722101	7.833892	7.946276	7.57529	7.859307	7.916915	7.918156		7.729337	7.511629	7.187872	7.195062		7.571661	7.453406	7.926878	7.972933	8.073445	7.81242	Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT3	HMDB:HMDB41514	C 18H 26O 10	402.2	7.44	0.02
Pirbuterol_RT1											7.502542										7.80152	7.944783	7.957126	7.89374	Pirbuterol_RT1	HMDB:HMDB15407	C 12H 20N 2O 3	240.1	1.23	0
PGE2 1,15-lactone_RT8	8.772735																								PGE2 1,15-lactone_RT8	INCHIKEY:BJXHXZDHQUYRMA-ARSRFYASSA-N	C 20H 30O 4	334.2	24.65	0.47
NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one_RT12			6.995264		7.249729			7.250627	7.505689		6.921872	7.177575					7.091625	6.989532			6.701221			7.654524	NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one_RT12	INCHIKEY:RFEPDQFPTNCOBK-UHFFFAOYSA-N	C 12H 20O 3	212.1	15.57	0.68
NCGC00380646-01!(E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid_RT1	6.398983		6.536164	6.390783	6.395335					6.471218				6.380689				6.160362		6.534762	6.579645				NCGC00380646-01!(E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid_RT1	INCHIKEY:MPAYQRIVOSEDQH-WEVVVXLNSA-N	C 14H 18O 5	266.1	7.59	0.34
Muricatacin_RT5	7.782146	7.936049	7.964593	7.55485	7.731367	7.739077	7.980106	8.132389	7.866137	8.005024	7.686822	7.832114	7.8592	7.964355	7.801976	7.924262	7.883146	7.84857	7.903943	7.983502	7.95616	8.110756	7.881133	7.862626	Muricatacin_RT5	HMDB:HMDB38685	C 17H 32O 3	284.2	14.83	0.07
(22E)-(25R)-1alpha,25-dihydroxy-26-methyl-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25-dihydroxy-26-methyl-22,23-didehydrocholecalciferol_RT4							6.019278		6.820995				7.014873			7.585528				6.538839	6.863805				(22E)-(25R)-1alpha,25-dihydroxy-26-methyl-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25-dihydroxy-26-methyl-22,23-didehydrocholecalciferol_RT4	INCHIKEY:RQYBOLUOBVMUJB-XKVATCBNSA-N	C 28H 44O 3	428.3	15.35	0.53
6-Hydroxyluteolin 6,3'-dimethyl eter 5-rhamnoside_RT3			6.284936	6.531784	6.973937	6.911787								6.821785	6.626913	6.205525	6.732596	6.346731							6-Hydroxyluteolin 6,3'-dimethyl eter 5-rhamnoside_RT3	INCHIKEY:WUKBFIRBKFQFOI-XBHRYCQUSA-N	C 23H 24O 11	476.1	9.37	0
PI(P-16:0/18:4(6Z,9Z,12Z,15Z))_RT3	6.628876	6.783073	6.512161	6.001442	6.301284	6.136165	5.638079	5.074448					6.70801	6.514123	6.300102	6.491112	5.093943	6.218658	4.959445			5.427463	4.907817	5.430817	PI(P-16:0/18:4(6Z,9Z,12Z,15Z))_RT3	INCHIKEY:OKFMVIHDFQLDAQ-KHEZOUMZSA-N	C 43H 75O 12P	814.5	20.73	0
Pro-Thr_RT1	6.934607	6.801464	6.809312	6.789702	7.019851	6.864359	6.160809	5.27562	5.709462	6.431296	5.617643	5.492461	6.340496	6.65369	6.587484	6.823541	6.805449	6.908772	6.446583	5.963714	5.757196	5.789557	5.620598		Pro-Thr_RT1	INCHIKEY:GVUVRRPYYDHHGK-UHFFFAOYSA-N	C 9H 16N 2O 4	216.1	1.2	0
7Z-octadecenoic acid_RT10		8.63871		8.516281		8.626013						8.918852	9.014944	8.996422	9.056309	9.225378	8.908413			8.892889				8.655186	7Z-octadecenoic acid_RT10	INCHIKEY:RVUCYJXFCAVHNC-QXMHVHEDSA-N	C 18H 34O 2	282.3	16.47	0.09
Stearoylglycine_RT5		7.432135							7.974069	7.181921	6.944531					8.023939		7.882388				7.559784		7.396719	Stearoylglycine_RT5	HMDB:HMDB13308	C 20H 39NO 3	341.3	16	0.27
4-Nonanolide_RT9		7.053262	6.824257	7.080248	6.921967								7.620914				7.394846	7.06207			8.407634		8.359609		4-Nonanolide_RT9	INCHIKEY:OALYTRUKMRCXNH-UHFFFAOYSA-N	C 9H 16O 2	156.1	10.94	0.85
3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT2	6.579349	6.389871	7.442557	6.787781	6.798444	6.505607								6.634104	7.298413										3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT2	INCHIKEY:AXEJJDWPMKPXLE-PJLDDUQVSA-N	C 21H 22O 12	466.1	4.2	0.01
Cluster of Termitomycesphin A_RT2				6.485938	7.010546	6.740366	7.549753	7.662247	6.766085				6.788104	6.726962	5.84375	6.955713	5.525663	6.942132	7.251274	7.557212	7.713736	7.654181	7.685946	7.286922	Cluster of Termitomycesphin A_RT2	INCHIKEY:OJWZQESYKTYPLG-DSZHNLTPSA-N	C 41H 77NO 10	743.6	14.74	0
Termitomycesphin A_RT2					6.532042		7.549753	7.435915	6.766085				6.788104	6.726962	5.84375	6.242092	5.525663		6.775497	7.47333	7.713736	7.444103	7.685946	7.286922	Termitomycesphin A_RT2	INCHIKEY:OJWZQESYKTYPLG-DSZHNLTPSA-N	C 41H 77NO 10	743.6	14.74	0
PC(19:1(9Z)/14:1(9Z))_RT1				6.485938	6.835144	6.740366		7.270945								6.86239		6.942132	7.074509	6.801833		7.237962			PC(19:1(9Z)/14:1(9Z))_RT1	INCHIKEY:DWHOGYJRHWNCFF-ULMBVTCKSA-N	C 41H 78NO 8P	743.5	14.46	0.4
PC 33:2_RT1				6.485938	7.010546	6.740366	7.549753	7.591421	6.766085				6.788104	6.726962	5.84375	6.955713	5.525663	6.942132	7.251274	7.47333	7.713736	7.654181	7.685946	7.286922	PC 33:2_RT1	INCHIKEY:KKKWAZKDLSHQPW-GHNSNYOSNA-N	C 41H 78NO 8P	743.5	14.72	0
Stigmast-4-ene-3,6-dione_RT1			6.799811												5.944079	6.036861		6.380483							Stigmast-4-ene-3,6-dione_RT1	HMDB:HMDB38063	C 29H 46O 2	426.3	11.38	0.38
Unknown 370_RT10									7.317096		6.747302				6.772096					8.058783			7.735634	7.305806	Unknown 370_RT10	HMDB:HMDB39022	C 27H 40O 3	412.3	19.66	0.4
Retinol_RT3							6.658123		6.079063		6.27961	5.636723		5.228324	4.63523		4.527111	4.387723				5.872269		6.957963	Retinol_RT3	CASNO:68-26-8	C 20H 30O	286.2	11.85	0.11
Hovenidulcigenin B_RT1							5.178522	6.687901												5.451025	6.064939	4.620133	5.844248		Hovenidulcigenin B_RT1	HMDB:HMDB41547	C 32H 50O 7	546.4	12.49	0.14
6Z,11Z-hexadecadien-1-ol_RT5	7.918357	8.553005	8.556654	8.050886	8.001953	7.949725	8.405975	8.558147	8.461519	8.720421	8.162233	8.424923	8.329378	8.080354	8.209375	8.188165	8.268999	8.289826	8.383878	8.406556	8.544935	8.642321	8.443178	8.475463	6Z,11Z-hexadecadien-1-ol_RT5	INCHIKEY:WMRACIRVMYLKCN-VIFBMRGNSA-N	C 16H 30O	238.2	16.16	0.04
3-Propylidene-1(3H)-isobenzofuranone_RT3			8.110388			7.456805	8.247059	8.296088	8.081051	8.426561	7.99788	8.133292	7.89672	8.183836	8.318254	7.71248			8.13084	8.518332	8.508889	8.499621	8.346897		3-Propylidene-1(3H)-isobenzofuranone_RT3	HMDB:HMDB31845	C 11H 10O 2	174.1	11.32	0.01
13-Docosenamide, (Z)-_RT5	7.033964	6.984012	6.944605	6.572441	5.74531	5.753861	6.958898	7.073021	6.783166	6.950567		5.910788	5.06157	6.096889	4.856276	7.022112	6.685626	6.67515	6.77286	6.444743	7.154563	6.414136	6.888668	6.201181	13-Docosenamide, (Z)-_RT5	CASNO:112-84-5	C 22H 43NO	337.3	20.76	0.02
8-propionyl caprylic acid_RT8					7.468845		7.313925		7.588165			7.633707				7.400559									8-propionyl caprylic acid_RT8	INCHIKEY:KUPZGNQJONLIRP-UHFFFAOYSA-N	C 11H 20O 3	200.1	15.56	0.5
PGF1a alcohol_RT1			6.526739	6.371383	6.538552		6.306317	6.044653		6.558942		5.512963		6.143033		6.647698	6.790841	6.798885		6.30854	6.192132	6.301292		4.734307	PGF1a alcohol_RT1	INCHIKEY:PZXLDAYOXMEITH-YYFRNVAQSA-N	C 20H 38O 4	342.3	0.56	0.53
Periandrin V_RT2	6.850646	6.738165	6.559645	6.988665	6.606727	6.990876	7.311728	7.001606	6.786953	6.771612	6.749434	6.695302	7.129466	7.426486	7.202495	7.032948	6.835871	6.824608	6.811985	6.834772	6.928457	6.931872	7.024484	6.96287	Periandrin V_RT2	HMDB:HMDB39591	C 41H 62O 14	778.4	9.7	0.01
lysoDGTS 18:1_RT1							6.161707	6.329986	6.422198	6.444649	6.097222	6.492976							5.771693	6.276231	6.282331	6.460459	6.499367	6.784411	lysoDGTS 18:1_RT1	INCHIKEY:IJLXJWLRFCSMOC-KHPPLWFENA-N	C 28H 53NO 6	499.4	9.42	0
3E-Tetradecen-1-ol_RT12																						8.191055	8.08326		3E-Tetradecen-1-ol_RT12	INCHIKEY:DQELOVNSWGCVQZ-VAWYXSNFSA-N	C 14H 28O	212.2	26.7	0.01
12,18-di-HEPE_RT10						8.840738																			12,18-di-HEPE_RT10	INCHIKEY:HIFJAIFWUBZVMA-CJNYYIDWSA-N	C 20H 30O 4	334.2	28.8	0.47
Cer(d16:2(4E,6E)/18:0)															6.783416										Cer(d16:2(4E,6E)/18:0)	INCHIKEY:AZCSUBJJLAWSPY-AMOCAPSMSA-N	C 34H 65NO 3	535.5	17.79	0.47
1alpha,25-dihydroxy-23-oxavitamin D3 / 1alpha,25-dihydroxy-23-oxacholecalciferol_RT12												9.022952					9.066684								1alpha,25-dihydroxy-23-oxavitamin D3 / 1alpha,25-dihydroxy-23-oxacholecalciferol_RT12	INCHIKEY:BLWGJQZULCEFMA-ZPURXJTESA-N	C 26H 42O 4	418.3	27.24	0.56
4E,14Z-Sphingadiene_RT1	7.010173	6.86019	6.881518	6.856301	6.805602	7.048525	6.798235		7.421855	7.958705			7.016553	7.211839	7.172007	7.263497	7.57784	7.146277	7.625271	7.244143	7.137469	7.150424	7.103931	7.00271	4E,14Z-Sphingadiene_RT1	INCHIKEY:KWDXKYNWAKMLKK-YQDZIVAPSA-N	C 18H 35NO 2	297.3	9.77	0.66
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT10							7.517521	7.627969	6.76724	7.658373	7.08813	7.206615	6.999732			7.478298			7.522776		7.791511	7.649013	7.486604	7.186014	1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT10	HMDB:HMDB59696	C 13H 18	174.1	11.61	0.03
PC 36:3_RT2	7.135824	7.221305	7.142737			7.325681		9.052141								7.239209	7.508451	7.69727							PC 36:3_RT2	INCHIKEY:YXOGYAJJXSKRMY-HPUIVWOINA-N	C 44H 82NO 8P	783.6	15.64	0.32
Methylsyringin_RT3	7.123586	7.003844	7.118454	7.141097	6.732562	7.110515	5.461105	5.518397	5.503011	5.507921	5.376687	4.577188	6.498678	6.027625	6.377228	6.748619	6.660266	6.562785	5.301432	5.289268	5.335828	5.223921	5.437864	5.050309	Methylsyringin_RT3	HMDB:HMDB39570	C 18H 26O 9	386.2	8.47	0
6,7-Dimethyl-4-hydroxycoumarin_RT1								6.927096		6.390819		7.378383							7.475529	7.389715	6.878572			7.223036	6,7-Dimethyl-4-hydroxycoumarin_RT1	CASNO:55004-77-8	C 11H 10O 3	190.1	7.1	0.02
14-F2-dihomo-IsoP_RT4		6.908098	7.218019		7.448546	7.556888								7.065766	6.432951		7.061814	7.080966							14-F2-dihomo-IsoP_RT4	INCHIKEY:GAAQHTDEQARKTH-GNYNHFTISA-N	C 22H 38O 5	382.3	14.43	0.09
NCGC00347745-02!_RT5							6.825638	6.74331	7.32217	6.790134	6.752684								7.112575		6.924308		6.670819		NCGC00347745-02!_RT5	INCHIKEY:XQJFWXFZEDKVQR-UHFFFAOYSA-N	C 30H 32O 10	552.2	11.86	0.01
MG(0:0/15:0/0:0)_RT5	7.70658	7.456963	7.891175	7.514515	7.69231	7.683273	8.015228	8.23723	8.212284	8.204043	7.898894	8.116788	7.396447	7.769352	7.794265	7.872924	8.081209	7.884665	8.051199	8.213501	8.146177	8.086165	8.077609	7.790302	MG(0:0/15:0/0:0)_RT5	HMDB:HMDB11532	C 18H 36O 4	316.3	15.49	0
Cluster of Tetradecylbenzenesulfonic acid_RT1	6.978529	6.678662	7.107916	6.670546	7.023641	6.589428	6.762405	6.715294	6.743996	6.514861	6.050743	6.905676	6.32969	6.452725	6.09835	7.855721	7.446542	7.335916	6.309566	6.369524	6.870991	6.811678	6.916629	6.792557	Cluster of Tetradecylbenzenesulfonic acid_RT1	CASNO:30776-59-1	C 20H 34O 3S	354.2	11.33	0
Tetradecylbenzenesulfonic acid_RT1	6.180196	6.171549	6.939527	6.187829	6.897362	6.04971	6.62643	6.691118	6.582829	6.507346	6.050743	6.905676	5.970975		5.274322	6.568102	5.816732	6.402775			6.741001	6.649011	6.805847	6.780774	Tetradecylbenzenesulfonic acid_RT1	CASNO:30776-59-1	C 20H 34O 3S	354.2	11.33	0.04
(-)-Aspidospermine_RT2	6.978529	6.678662	7.107916	6.670546	7.023641	6.589428	6.762405	6.715294	6.743996	6.514861	6.050743	6.905676	6.32969	6.452725	6.09835	7.032761	6.939346	6.984926	6.309566	6.369524	6.870991	6.811678	6.916629	6.792557	(-)-Aspidospermine_RT2	HMDB:HMDB30361	C 22H 30N 2O 2	354.2	11.34	0.02
ent-5-F2t-IsoP_RT3	6.903275	6.516824	6.614967	6.497226	6.425576	6.441548	6.191866	5.448863	6.235392	4.749278			6.079574	6.452725	6.02779	7.832727	7.436235	7.282052	6.309566	6.369524	6.283743	6.306397	6.269099	5.220178	ent-5-F2t-IsoP_RT3	INCHIKEY:RZCPXIZGLPAGEV-MSKXHIKFSA-N	C 20H 34O 5	354.2	11.35	0
13Z-Hexadecen-11-ynal_RT11							8.564324		8.468339	8.631779				8.496019		8.50456							8.587519		13Z-Hexadecen-11-ynal_RT11	INCHIKEY:JZWLAADUVSGHNW-ARJAWSKDSA-N	C 16H 26O	234.2	27.25	0.66
Butyl butyryllactate_RT1	7.804897	7.18641	8.059498		8.222655			8.333172					7.292058	7.852218		7.270889	6.966547	8.3019	6.40386	8.225851					Butyl butyryllactate_RT1	INCHIKEY:NORZZKKLCYMBBF-UHFFFAOYSA-N	C 11H 20O 4	216.1	10.72	0.3
Ophiopogonin C'_RT2		7.69824				7.614675		7.169055	7.574319					7.976396	7.711722	7.529236	7.568749	7.632344		7.993681					Ophiopogonin C'_RT2	HMDB:HMDB29312	C 39H 62O 12	722.4	9.97	0.33
PC(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT1	6.039285	6.662504	6.760194	6.449203	5.634302	6.23755	5.277431						6.156373	5.941638	6.173696	5.985676	5.992864	6.431737	6.723381	6.87468	6.842914		6.674801		PC(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT1	HMDB:HMDB08478	C 48H 78NO 8P	827.5	14.26	0
Mandelonitrile_RT2														6.213734	6.197595		6.237897	4.720506		8.112548	6.252846		4.580337		Mandelonitrile_RT2	HMDB:HMDB60486	C 8H 7NO	133.1	7.03	0.09
5-Dodecenoic acid_RT7					9.325207						9.306635	9.430593		9.184097	9.333593			9.386708				9.566124		9.346401	5-Dodecenoic acid_RT7	HMDB:HMDB00529	C 12H 22O 2	198.2	12.87	0.29
Dichotellate B_RT9	8.843538	8.956356			8.978093								8.885375												Dichotellate B_RT9	INCHIKEY:OKHPUUNJBPCHEJ-WFYRLPSZSA-N	C 26H 42O 4	418.3	22.32	0.28
Isoeugenitin_RT4	7.882586	7.52565	7.532829	7.332953		7.467248			7.423479	6.287293			7.766605	7.454	7.297801				6.331522		7.56478	7.506704	7.520825	7.582524	Isoeugenitin_RT4	HMDB:HMDB29473	C 12H 12O 4	220.1	8.87	0
3-hydroxy-cis-5-octenoylcarnitine_RT1														6.782099			6.841867								3-hydroxy-cis-5-octenoylcarnitine_RT1	INCHIKEY:YVCSXKPTXFIUHA-SREVYHEPSA-N	C 15H 27NO 5	301.2	8.25	0.56
Acetylvalerenolic acid_RT2										7.366678	6.762703	7.172843								7.660594	7.343053	7.950595	7.327848	7.253643	Acetylvalerenolic acid_RT2	HMDB:HMDB35687	C 17H 24O 4	292.2	9.29	0
Alpha-dihydroartemisinin_RT7		8.673408					8.100669					8.370705				8.461536	7.009287			7.913861	8.58263	8.312516			Alpha-dihydroartemisinin_RT7	HMDB:HMDB60593	C 15H 24O 5	284.2	16.05	0.8
5-(2-methoxyethyl)isolongifol-5-ene_RT8										6.768024				7.020854		6.733019				6.858803					5-(2-methoxyethyl)isolongifol-5-ene_RT8	INCHIKEY:MNCVNIHMEDMSII-KSSFIOAISA-N	C 18H 30O	262.2	12.14	0.74
Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside)_RT1		6.79439	6.288451		7.012832	5.446636	7.561758	7.147698	7.36302	6.91838	6.6528	6.864873	6.686913	6.605268	6.832864	6.978599		4.902862	7.173105	6.523985	6.801599	7.240086	6.854284	5.821063	Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside)_RT1	INCHIKEY:LUNOGRDZPAZLBH-WGJUDOFESA-N	C 38H 46O 21	838.3	1.24	0.12
formyl 8Z-hexadecenoate_RT9		7.801154	8.28537	7.649417	8.178612			8.056952	8.350875	8.392045		7.936812	7.811988	7.77629	7.799468	7.77147		7.833842	7.92006	8.141224		7.976826	8.015299		formyl 8Z-hexadecenoate_RT9	INCHIKEY:TXRBMMXPRSSDNL-KTKRTIGZSA-N	C 17H 32O 2	268.2	16.41	0.99
Ovalitenin A_RT8								6.466276																	Ovalitenin A_RT8	INCHIKEY:KEJNXXMRDHDOCO-VQHVLOKHSA-N	C 18H 14O 3	278.1	14.85	0.47
Polysorbate 20_RT2		7.584134	6.930639														6.706671								Polysorbate 20_RT2	HMDB:HMDB37182	C 26H 50O 10	522.3	9.19	0.06
AzI	6.799795	6.3274	6.013721	6.441309	5.768683	6.241197	6.451678	6.027843	6.244496	5.864719	6.666996	6.127023	6.265088	6.055211	6.308913	5.912797	6.325101	6.250938	6.295955	6.758762	6.749887	6.768332	6.62891	6.824369	AzI	HMDB:HMDB31775	C 48H 74O 18	938.5	10.08	0.15
3-Nonanon-1-yl acetate_RT5		8.537896	8.010603		8.119243	8.483797	8.12315	8.376257	8.138561	7.671654	7.514619	7.904227	7.767904	7.680812			8.28639		8.795035	8.645196	8.378672	8.737878	8.463527	8.525129	3-Nonanon-1-yl acetate_RT5	HMDB:HMDB37179	C 11H 20O 3	200.1	10.91	0.04
Procyanidin B8_RT5													8.301336												Procyanidin B8_RT5	HMDB:HMDB38369	C 30H 26O 12	578.1	10.34	0.47
5-Aminopentanamide_RT7			7.402289		6.889181	7.282294	7.960201	7.758535	7.880767	8.225779	7.734025	7.745393		7.315498			7.955301	7.804643	7.970838	7.957111	8.099546	7.831194	7.86016	7.744056	5-Aminopentanamide_RT7	HMDB:HMDB12176	C 5H 12N 2O	116.1	10.43	0
N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT2		7.982655	7.860697	7.747482	7.736266	7.616015	8.071486	8.265495	8.057034	8.084669			7.995768	7.817222	7.721124	7.879133		8.019337	8.08691	7.955808	7.981658	8.087511	7.914611	7.960655	N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT2	INCHIKEY:HVEFQBBVYPUGOM-DOFZRALJSA-N	C 24H 41NO 3	391.3	17.54	0.18
5,7-Dihydroxy-4-methylcoumarin_RT2	7.207996	6.926668	7.146635	7.016461	7.419261	7.019516	6.128804	7.096867	6.491755	7.149311	5.338381	4.581571	6.657778	6.374447		6.966541	7.068038	6.66842	7.115334	6.854657	6.781025	6.613274	5.606308		5,7-Dihydroxy-4-methylcoumarin_RT2	CASNO:2107-76-8	C 10H 8O 4	192	7.5	0.09
Cortol_RT4			7.948702				7.364384	6.97345	7.326667	7.86488		7.960115							7.881155		7.656994	8.007038	8.070376	7.988885	Cortol_RT4	HMDB:HMDB03180	C 21H 36O 5	368.3	12.35	0.01
3,4,5-Trimethoxyamphetamine	5.73849			5.699956	4.803141	4.89735	5.413776			5.301376			5.091903	5.862942	6.022222	5.742937	6.35433	6.078066	5.933797	5.266022		5.095333			3,4,5-Trimethoxyamphetamine	CASNO:1082-88-8	C 12H 19NO 3	225.1	10.93	0.06
Leu-Glu_RT1	7.341043	7.203303	7.363477	7.459367	7.497793	7.361566	6.764915	6.548949	6.729674	6.734952	6.064223	5.803166	7.682839	7.351216	7.400312	7.389312	7.566285	7.586086	7.169144	6.965302	7.210392	7.173553	6.305272	5.724792	Leu-Glu_RT1	INCHIKEY:NFNVDJGXRFEYTK-UHFFFAOYSA-N	C 11H 20N 2O 5	260.1	1.2	0
Nb-p-Coumaroyltryptamine_RT2											7.064219														Nb-p-Coumaroyltryptamine_RT2	HMDB:HMDB41518	C 19H 18N 2O 2	306.1	15.5	0.47
N-Cyclohexanecarbonylpentadecylamine_RT3	7.406041	7.666425		7.62609	7.625111		7.475808	7.461468	7.13939	7.540612		6.500296				7.777664	7.860389	7.793648	7.79737	7.675457		7.605562	7.483411	7.687107	N-Cyclohexanecarbonylpentadecylamine_RT3	CASNO:702638-84-4	C 22H 43NO	337.3	16.17	0.08
Cynarasaponin H_RT2	6.760229	6.728463	6.281787	6.743351	5.944156	6.441579	5.827723	5.248181	4.84554	4.746213	5.508453	5.743614	6.455952	6.808976	6.636639	6.767683	6.583947	6.140761	5.23283	5.859498	5.667044	5.270822	5.862389	5.381753	Cynarasaponin H_RT2	HMDB:HMDB39419	C 47H 74O 18	926.5	10.16	0
lysoDGTS 20:6_RT3	6.63063		7.068902										6.338805	6.710403	6.971297										lysoDGTS 20:6_RT3	INCHIKEY:FZYGCDBWFKANBR-PKOLQRTINA-N	C 30H 47NO 6	517.3	15.18	0
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan_RT1							6.643825	6.876013	6.560067	6.427084	6.256651	6.627307							6.803469	6.588154	6.501232	6.211704	6.248098	6.110744	2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan_RT1	HMDB:HMDB33905	C 19H 22O 7	362.1	8.15	0
12(13)Ep-9-KODE_RT4				7.851439	8.508323				7.970014		8.047625	7.563635		8.340258	7.412848	8.682364					7.74471	8.202641		8.3627	12(13)Ep-9-KODE_RT4	HMDB:HMDB13623	C 18H 30O 4	310.2	8.77	0.76
4-Hydroxymyxol/ 4-OH-myxol/ (Aphanizophyll)_RT5	6.652992				5.920444									6.138385		4.649505	5.669555	4.50972							4-Hydroxymyxol/ 4-OH-myxol/ (Aphanizophyll)_RT5	INCHIKEY:BOVRCQYBOHNUIF-YRNCWOPMSA-N	C 40H 56O 4	600.4	20.68	0.65
2-Polyprenyl-6-methoxyphenol_RT2															6.756634	7.348318	6.891804	7.330908	6.485171						2-Polyprenyl-6-methoxyphenol_RT2	HMDB:HMDB60355	C 17H 24O 2	260.2	12.36	0
Panaxydol	6.944856	7.272451	7.136635	7.482436	6.795464	7.161592	6.008487	7.308315	6.702831	7.136768	7.003767	6.714242	6.98235	7.083127	6.756634	7.467094	6.891804	7.330908	6.485171		7.218941		6.778048	7.190231	Panaxydol	HMDB:HMDB34000	C 17H 24O 2	260.2	12.38	0.44
16-Oxoandrostenediol_RT1	6.056818	5.817699	6.653454	5.875046	5.84411								6.759536		7.029238	6.21471	6.624181	6.706457	5.230758	6.754889	6.397842		5.253839		16-Oxoandrostenediol_RT1	HMDB:HMDB00322	C 19H 28O 3	304.2	12.09	0.01
Dronedarone_RT1	8.859185	8.774735	9.048943	8.719936	8.889542	8.942821	7.419007	7.541729	7.884409	7.355443	6.452999	7.854732	8.031758	8.418035	8.149854	8.956582	8.525218	8.519634	7.752978	7.607705	7.845076	7.418628	7.445409	7.390748	Dronedarone_RT1	INCHIKEY:ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	C 31H 44N 2O 5S	556.3	10.79	0
1alpha-hydroxy-18-(4-hydroxy-4-ethylhexyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-ethylhexyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT1	7.422695	6.340196		6.90297		4.890625	6.836308		6.878064	7.548904	7.47534	7.598708	6.110061	7.086198	7.205042	7.463323	7.353133	7.464912	7.356222		7.438003	7.356678	7.249169	6.487384	1alpha-hydroxy-18-(4-hydroxy-4-ethylhexyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-ethylhexyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT1	INCHIKEY:JJNCPRLDJBMELM-HRCJOXNPSA-N	C 30H 50O 4	474.4	13.76	0.26
allo-Aromadendrene_RT3	8.169209				7.937027																	8.284478		8.066618	allo-Aromadendrene_RT3	INCHIKEY:ITYNGVSTWVVPIC-LRUBOHGLSA-N	C 15H 24	204.2	3.67	0.16
Rimexolone_RT2								6.301861		9.584563	6.732804		7.869924		7.04009			8.045655		6.596152		4.823357	5.938097		Rimexolone_RT2	HMDB:HMDB15033	C 24H 34O 3	370.3	15	0.41
10-pentadecenal_RT7		7.631177																							10-pentadecenal_RT7	INCHIKEY:CQHGVQUJJPIQQW-AATRIKPKSA-N	C 15H 28O	224.2	22.66	0.47
3,4-Methyleneadipic acid_RT3	8.075509	8.025407	8.273243	8.011821	8.093976	7.466478	7.45397	7.673319	7.398024	7.987931	7.717858	7.437379	7.717578	7.825344	7.971265	7.849247	8.18	8.068513	7.991522	8.0627	8.051661	8.105898	7.561258	7.374285	3,4-Methyleneadipic acid_RT3	HMDB:HMDB59756	C 8H 10O 4	170.1	6.25	0.06
Leu-Lys_RT4	6.62728	6.682677	6.673535	6.677346	6.698694	6.745978	6.503538	6.241327	6.476423	6.495286	6.488171	6.353724	6.162837	6.712399	6.743952	7.035768	6.953945	7.466185	6.823758	7.329315	6.732424	7.236606	6.492856	6.366562	Leu-Lys_RT4	INCHIKEY:OTXBNHIUIHNGAO-UHFFFAOYSA-N	C 12H 25N 3O 3	259.2	20.76	0.04
Procyanidin C1_RT10	6.913106	6.842924	6.965946	6.790923	6.48103	5.698921	5.099706								6.481256	5.577078	6.082966	5.736186	5.02282						Procyanidin C1_RT10	CASNO:37064-30-5	C 45H 38O 18	866.2	20.81	0
9E,11E-Hexadecadienal_RT7		7.76434	7.330125	7.318503					7.607655	7.685484								6.923527		7.46454	7.411474	7.584936	7.349942		9E,11E-Hexadecadienal_RT7	INCHIKEY:YLYWMNJAJOQSGH-BSWSSELBSA-N	C 16H 28O	236.2	16.16	0.66
19-hydroxy-nonadecanoic acid_RT3																				7.307268		6.280903			19-hydroxy-nonadecanoic acid_RT3	INCHIKEY:LSEAKSNIGVHVQY-UHFFFAOYSA-N	C 19H 38O 3	314.3	12.55	0.5
NCGC00381363-01!methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate_RT8																				7.094236					NCGC00381363-01!methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate_RT8	INCHIKEY:FMEUWIKCSICJBO-UHFFFAOYSA-N	C 17H 16O 6	316.1	14.03	0.47
Maprounic acid_RT5	7.450124		7.601932	7.31361	7.015399			8.136303				7.836142	6.839705			6.82875	7.778814	5.004785	5.959906	7.924028	8.43768	7.919792	7.727552	5.313189	Maprounic acid_RT5	INCHIKEY:BHHPRAFMEFGOLZ-QVUWEPBXSA-N	C 30H 48O 3	456.4	14.71	0.77
Eugenin_RT4	8.026615	7.914773	7.958963	7.816036		8.275888			7.841584				7.978637		8.066444										Eugenin_RT4	HMDB:HMDB36627	C 11H 10O 4	206.1	8.75	0.02
Diethyl phthalate_RT5					9.410821													9.154206							Diethyl phthalate_RT5	CASNO:84-66-2	C 12H 14O 4	222.1	22.19	0.54
Diisodecyl phthalate_RT4																					6.806129				Diisodecyl phthalate_RT4	CASNO:26761-40-0	C 28H 46O 4	446.3	18.81	0.47
Lysyl-Glutamate_RT4										8.066806							7.15463				8.087924	7.860941			Lysyl-Glutamate_RT4	HMDB:HMDB28950	C 11H 20N 3O 5	274.1	15.91	0.71
Cluster of Forasartan_RT2	6.351354	6.546693	7.391973	5.618902	7.234996	7.153078	7.107719	6.720392	7.704987	7.718117	7.638041	7.572684			5.507847	7.626879	7.377446	6.833198	7.678339	7.590788	7.566787	6.599387	7.501544	7.706535	Cluster of Forasartan_RT2	HMDB:HMDB15434	C 23H 28N 8	416.2	15.64	0
Forasartan_RT2	6.351354	6.546693	7.391973	5.618902	7.234996	7.153078	7.107719	6.720392	7.704987	7.718117	7.638041	7.572684			5.507847	7.626879	7.377446	6.833198	7.678339	7.590788	7.566787	6.599387	7.501544	7.706535	Forasartan_RT2	HMDB:HMDB15434	C 23H 28N 8	416.2	15.64	0
RAMIPRIL_RT3	6.153128	6.498554	6.340557			6.031461	6.81427	6.720392	6.72024	7.668272	7.356119	7.474428				6.694956		6.142795	6.353471	6.339871	6.476852	6.599387		7.528144	RAMIPRIL_RT3	INCHIKEY:HDACQVRGBOVJII-XZEJUNMKSA-N	C 23H 32N 2O 5	416.2	15.61	0
beta-Patchoulene_RT17									8.091607	8.266561				7.948401											beta-Patchoulene_RT17	HMDB:HMDB36736	C 15H 24	204.2	28.91	0.64
Dioctyl hexanedioate_RT12							8.975663	9.053658	8.848294			8.906114		8.752851								9.076592	8.989257	8.97105	Dioctyl hexanedioate_RT12	HMDB:HMDB41619	C 22H 42O 4	370.3	24.75	0
2-Hydroxylauroylcarnitine_RT2											6.490296	6.597668			6.851529	6.831275		6.709213			6.501728	6.701628	6.792539		2-Hydroxylauroylcarnitine_RT2	HMDB:HMDB13164	C 19H 37NO 5	359.3	9.64	0.26
26,27-diethyl-1alpha,25-dihydroxyvitamin D3 / 26,27-diethyl-1alpha,25-dihydroxycholecalciferol_RT3							6.526499								7.138434										26,27-diethyl-1alpha,25-dihydroxyvitamin D3 / 26,27-diethyl-1alpha,25-dihydroxycholecalciferol_RT3	INCHIKEY:RKYCSEUXODRKTL-CYUGBHQCSA-N	C 31H 52O 3	472.4	12.73	0.52
Homohyocholic acid_RT3		7.704343	7.825074		7.816885					7.055388	7.063599	6.949721			7.418352	7.575504				7.216217					Homohyocholic acid_RT3	INCHIKEY:SAOSLDPIZWJUQH-QFFHYBKKSA-N	C 25H 42O 5	422.3	15.39	0.5
3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate_RT2	5.656357		5.373699		4.815055									5.49956	5.911277	6.371893	4.664635	5.611728							3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate_RT2	CASNO:75621-03-3	C 32H 58N 2O 7S	614.4	11.3	0.03
Ethanolamine Oleate_RT2			7.341126	7.25088		7.651893					6.984253	7.150528					6.977546		7.528452				7.38555	7.349335	Ethanolamine Oleate_RT2	HMDB:HMDB15638	C 20H 41NO 3	343.3	11.9	0.45
CPA(18:1(9Z))_RT2			5.767468		5.987561		6.470657	5.777529	6.536365	6.465636		5.840784			5.287941	6.434264			6.011733	5.599158	5.982425	6.259933	6.315722	6.726579	CPA(18:1(9Z))_RT2	INCHIKEY:ZUUIRLHAEZAVCP-GDCKJWNLSA-N	C 21H 39O 6P	418.2	11.54	0.05
Secologanin_RT3		8.354044	7.106017	7.582757		7.192638	8.169346	6.985797	7.662438			6.83034		7.429115		7.296746	7.394129	7.290579		7.116203		7.223163	7.475404	6.995752	Secologanin_RT3	INCHIKEY:CSKKDSFETGLMSB-NRZPKYKESA-N	C 17H 24O 10	388.1	10.02	0.27
(3'-sulfo)Galbeta-Cer(d18:1/18:0)_RT3	6.658855	7.014891	7.062171	6.673291	6.71678								7.613689	7.516171	7.577218		6.388712		6.021251		5.05031				(3'-sulfo)Galbeta-Cer(d18:1/18:0)_RT3	INCHIKEY:GQQZXRPXBDJABR-XMDONHODSA-N	C 42H 81NO 11S	807.6	18.14	0
2-Isopropyl-1,4-benzenediol_RT4	6.487381	8.855886	6.59247	5.149924	5.648884		7.384701	6.744218	6.393943	8.096086		6.9073	5.921499			5.753591		5.253819	7.564894	7.578408	7.346642	7.294687	7.03585	7.355067	2-Isopropyl-1,4-benzenediol_RT4	HMDB:HMDB32132	C 9H 12O 2	152.1	15.74	0.01
1-(3,5-Dihydroxyphenyl)-2-pentadecanone_RT3			7.09393		6.773283										6.92134		6.138436								1-(3,5-Dihydroxyphenyl)-2-pentadecanone_RT3	HMDB:HMDB35283	C 21H 34O 3	334.3	11.86	0.71
Asterric acid_120092_RT1	6.381539	6.263364	7.047332	6.735964	6.891261	6.782773	6.759713	6.618098	6.932872	7.169004	6.804989	6.638275	6.982357	7.105004	7.554238	6.217578	7.116909	7.404937	7.23366	6.786748	7.025732	6.93575	6.802065	6.583394	Asterric acid_120092_RT1	INCHIKEY:XOKVHFNTYHPEHN-UHFFFAOYSA-N	C 17H 16O 8	348.1	1.28	0.43
Genistein 7-O-glucoside-6''-malonate_RT2	6.9774		8.189595	8.316941		7.373611							7.273741		8.011384			7.004448							Genistein 7-O-glucoside-6''-malonate_RT2	INCHIKEY:FRAUJUKWSKMNJY-KCOYORQASA-N	C 24H 22O 13	518.1	5.87	0.21
8E,10E-Tetradecadien-1-ol_RT7			7.985739														8.154834	8.192197							8E,10E-Tetradecadien-1-ol_RT7	INCHIKEY:IJRPUVULRFPWGC-YTXTXJHMSA-N	C 14H 26O	210.2	25.5	0.04
Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside_RT1	5.45714	7.026678	6.948849	6.790869	7.641822		7.207526	6.857626	7.366629	7.041158	5.699134	6.162698	6.436939	6.467172	7.572011	7.899321	6.730222	6.675067	7.943415	6.534445	7.044698	7.134921	5.957022		Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside_RT1	INCHIKEY:QLIZRNPMFYPDOG-NEWYKKOOSA-N	C 35H 42O 20	782.2	1.21	0.61
3b,17a,21-Trihydroxypregnenone_RT5						9.738903																			3b,17a,21-Trihydroxypregnenone_RT5	HMDB:HMDB00382	C 21H 32O 4	348.2	8.81	0.47
Triptohypol F_RT3			7.848705	5.204417	5.197194			5.346966						7.610445			4.911017	4.946652					5.014299		Triptohypol F_RT3	HMDB:HMDB35495	C 31H 52O 2	456.4	15.08	0.72
Secosterol-A_RT3	5.902534	6.047811					4.673661	7.584462				4.622488			5.754071		5.091324	4.451341	4.635277	6.655778	5.126151	4.232508	7.156652		Secosterol-A_RT3	INCHIKEY:YAKOGNWFSAFQBB-CGPSQUAXSA-N	C 27H 46O 3	418.3	15.02	0.62
Arbutin_RT4	5.405888	5.465634		6.480867	6.822953	6.476209	7.328199		7.067101				5.924221	6.181172		6.462081						7.231987	7.229537		Arbutin_RT4	INCHIKEY:BJRNKVDFDLYUGJ-RMPHRYRLSA-N	C 12H 16O 7	272.1	12.27	0.06
3-Hydroxy-cis-5-tetradecenoylcarnitine_RT5	6.787462		7.803524	6.642444	7.208151			6.779752	7.249385		6.441958	6.637763	7.809628	7.816133	7.557836	7.559628	6.969861	6.774733	7.312735	7.053258	7.404975	7.130369	6.659564		3-Hydroxy-cis-5-tetradecenoylcarnitine_RT5	HMDB:HMDB13330	C 21H 39NO 5	385.3	13.5	0.08
4,8-Dimethyl-1,3E,7-nonatriene_RT10									7.589065	7.884804												7.976028	7.831987		4,8-Dimethyl-1,3E,7-nonatriene_RT10	INCHIKEY:LUKZREJJLWEWQM-YRNVUSSQSA-N	C 11H 18	150.1	26.79	0.14
7,9-Tetracosanedione_RT1	5.666036	5.849735	6.59952	5.358555	5.67378	6.179683	6.790597	6.616537	5.985735	4.752508			5.825255	6.246832	6.336046	6.45733	6.421002	6.537475	6.585673	6.64618	6.85959	6.684489	6.656783	6.139599	7,9-Tetracosanedione_RT1	HMDB:HMDB35560	C 24H 46O 2	366.3	12.09	0
All-trans-13,14-dihydroretinol_RT3										7.003317	6.906822			5.87986		6.575912					7.343253			7.391089	All-trans-13,14-dihydroretinol_RT3	HMDB:HMDB11618	C 20H 32O	288.2	16.05	0.5
Salviamalvin_RT2	7.150471	6.989258	7.378258	7.173107	7.146902	7.070338	6.82002			6.350232	5.176822	6.370024	6.803631	7.075799	7.46127	6.847001		6.636962			5.949205				Salviamalvin_RT2	INCHIKEY:QNMMYAPDZHKBLE-UHFFFAOYSA-O	C 42H 45O 21	885.2	7.9	0
4S-hydroxy-8-oxo-(5E,9Z,13Z,16Z,19Z)-neuroprostapentaenoic acid-cyclo[7S,11S]_RT2			4.532796				5.10708	6.032641		6.201248	6.334437	4.947899		4.224026	6.245751		4.195851	6.451653	7.74128	4.833801					4S-hydroxy-8-oxo-(5E,9Z,13Z,16Z,19Z)-neuroprostapentaenoic acid-cyclo[7S,11S]_RT2	INCHIKEY:UBHADOIVPSTTIO-DTOMRGCVSA-N	C 22H 30O 4	358.2	11.74	0.3
Elaidamide_RT2	6.665928	6.925673	6.752399	6.815005	6.716534	6.531767	7.431147	7.05584	7.341279	7.378651	6.656038	7.240102	8.194203	7.2788	8.489958	6.808442	6.746298	6.945529	7.117054	7.302563	7.289578	7.192965	7.077362	7.942704	Elaidamide_RT2	INCHIKEY:FATBGEAMYMYZAF-MDZDMXLPSA-N	C 18H 35NO	281.3	16.54	0
Erucic acid_RT3	5.962507	5.453443					6.33646	6.725137	5.783376				6.00999	4.567488	4.575324	4.631149	6.914055	6.933968	6.918815	6.983428	6.135006	6.432478	6.765559	5.190308	Erucic acid_RT3	HMDB:HMDB02068	C 22H 42O 2	338.3	15.96	0
Neosakuranetin_RT4												6.749824							7.262311	7.152341	6.950208				Neosakuranetin_RT4	INCHIKEY:JGPQAWUEYNNXOH-QPJJXVBHSA-N	C 16H 14O 5	286.1	10.73	0
Lophirone J_RT4								7.260217	5.892543	5.821152		5.89828							5.606392	6.449877		5.004527	5.632998		Lophirone J_RT4	INCHIKEY:GIIGHMRSPFEORX-DEOSSOPVSA-N	C 25H 20O 5	400.1	14.87	0.13
Glutamyl-Lysine_RT3			7.917132				8.196561	8.191948	8.318383								7.649735			8.144202			7.844337	7.937356	Glutamyl-Lysine_RT3	HMDB:HMDB28824	C 11H 20N 3O 5	274.1	15.82	0
24-hydroxy-tetracosanoic acid_RT2					6.075856		7.471081	6.946283		7.210171		5.626221	6.92612	7.038238	6.639951	6.604415		6.430115	7.926079	7.45574	7.713137	7.935229	7.860554	7.182827	24-hydroxy-tetracosanoic acid_RT2	INCHIKEY:OVBKVWSHXDCSTK-UHFFFAOYSA-N	C 24H 48O 3	384.4	14.56	0
Distichonic acid B_RT2				5.158194	4.756492			4.790065		4.370519					6.643149		6.970597	7.373351	7.091931		4.781491	5.646751			Distichonic acid B_RT2	HMDB:HMDB38753	C 10H 18N 2O 8	294.1	2.76	0.35
Axillarenic acid_RT6	7.74535							8.133275			7.186624	7.880567										8.386928		8.140543	Axillarenic acid_RT6	INCHIKEY:AKVZFALHMAASOY-KNTRCKAVSA-N	C 24H 46O 4	398.3	10.75	0.22
11-methyl-tridecanoic acid_RT13			8.513371			8.33622					8.36794	8.481632				8.46031							8.631436		11-methyl-tridecanoic acid_RT13	INCHIKEY:JIPTZBYHWFNYFB-UHFFFAOYSA-N	C 14H 28O 2	228.2	27.01	0.67
1-Hexadecanol								4.79897									4.189559	6.408033	4.192941	6.277663	5.037039	4.280189			1-Hexadecanol	HMDB:HMDB03424	C 16H 34O	242.3	24.62	0.15
N-(1-Deoxy-1-fructosyl)leucine_RT1			7.613216		7.452623	6.923052	7.105735	6.872475	7.308039	6.926331	5.096304	4.938108	7.432824	7.323169	7.622871	7.441169	7.466012	7.385978		7.514606	7.175214	7.143429	7.280011	4.73604	N-(1-Deoxy-1-fructosyl)leucine_RT1	HMDB:HMDB37840	C 12H 23NO 7	293.1	1.44	0.4
PE(22:2(13Z,16Z)/18:3(9Z,12Z,15Z))_RT1		8.991003	9.499552				8.390999				7.06826	6.363475	7.089849			9.104986	9.095524	8.571145	8.692808	8.46554		7.85058	8.088976		PE(22:2(13Z,16Z)/18:3(9Z,12Z,15Z))_RT1	HMDB:HMDB09557	C 45H 80NO 8P	793.6	14.21	0.06
Margaroylglycine_RT6	4.300192		5.321507	6.738328	5.7771		7.008634	6.719177	7.088984	6.340983		6.03644			6.710092	5.226539	5.102921	5.87531	5.296578	6.554986	6.697091	6.405068	5.632064	7.043239	Margaroylglycine_RT6	HMDB:HMDB13246	C 19H 37NO 3	327.3	20.78	0.13
5-Aminopentanamide_RT10	8.502756	8.538872	8.587819	8.546534	8.532903	8.372255	8.698794	8.773276	8.621784	8.811554	8.527071	8.668396	8.40617	8.43286	8.525497	8.559282	8.719808	8.642487	8.748153	8.754245	8.78006	8.748922	8.723522	8.686457	5-Aminopentanamide_RT10	HMDB:HMDB12176	C 5H 12N 2O	116.1	22.33	0
PS(O-18:0/0:0)_RT1	6.817706	4.784616		6.683416	6.960607	6.931575	7.285621						6.007667	5.74181	7.201019	6.971222	6.784393	6.854333	7.225662	7.336603	7.381396		7.131218	7.396279	PS(O-18:0/0:0)_RT1	INCHIKEY:LLZPQHOZAQNDCM-PKTZIBPZSA-N	C 24H 50NO 8P	511.3	12.47	0.04
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam_RT2	7.138675	7.291336	7.177994	6.971365	6.977715	7.00362	7.291622	7.578504	7.500925	7.531098	7.260071	6.931951	7.813967	7.626354	7.508882	7.146124	7.386988	7.422743		7.536341	7.400218	7.255857	7.73665	7.558356	2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam_RT2	HMDB:HMDB38596	C 20H 29NO 3	331.2	15.02	0.07
PS(17:1(9Z)/0:0)_RT1			7.245861					7.20715				7.589777													PS(17:1(9Z)/0:0)_RT1	INCHIKEY:HMEVUVNQDXCEJS-JLHSHEGMSA-N	C 23H 44NO 9P	509.3	10.22	0.62
13,14-Dihydroprostaglandin F1.alpha._RT2	7.491138	7.367356	7.469127	7.079196	7.069687	7.417046							6.469735	6.991803	7.082659	6.478606	6.573072	7.03619		5.574228					13,14-Dihydroprostaglandin F1.alpha._RT2	CASNO:20592-20-5	C 20H 38O 5	358.3	10.22	0
NCGC00380417-01!1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one_RT3	7.142281	7.040596	6.969421	6.97633		7.084475	7.304834	7.542504	7.168083		7.305369	7.721951	7.165869			6.929911	6.869244	7.097856				7.284197	7.223991	6.919931	NCGC00380417-01!1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one_RT3	INCHIKEY:TURHNAJJDDIVGC-UHFFFAOYSA-N	C 17H 18O 5	302.1	10.21	0.07
2E,9-Decadienal_RT8			9.169827					9.23196	9.06197	9.204267							9.246082				9.326354				2E,9-Decadienal_RT8	INCHIKEY:XKDPZNLHTMQIOY-CMDGGOBGSA-N	C 10H 16O	152.1	25.33	0.71
Azelaic acid_RT6			7.365346	7.491705	7.105661		8.675782		6.620361	8.47056			7.04901	7.314801	7.023498		7.283109	6.932425		8.847919	8.516596	8.801865			Azelaic acid_RT6	CASNO:123-99-9	C 9H 16O 4	188.1	10.92	0.9
6-Deoxohomodolichosterone	6.865933	7.053884	6.646046	5.324112	5.06644	6.059364	5.283871	6.752414	6.935225	6.691364		6.56482	6.093559	6.88648	6.76368	6.605631	6.899933	7.051232	6.861891	6.929626	6.667924	6.821055	7.033784	6.999997	6-Deoxohomodolichosterone	HMDB:HMDB34430	C 29H 50O 4	462.4	17.04	0.06
2-Hexadecanone_RT8										7.843092						7.671924						7.985442	7.826265		2-Hexadecanone_RT8	HMDB:HMDB31052	C 16H 32O	240.2	26.92	0.13
5,6-Isopropylidene-L-ascorbic acid_RT3	5.990984	5.680273	5.715391	6.222097	7.30528	5.58461	6.84453	7.881961	6.708025	7.599641	7.202076	7.730868	5.997862	6.079316	6.470865	7.413339	6.148407	6.174214	7.012994	6.816057	6.887694	6.425445	6.607438	7.758051	5,6-Isopropylidene-L-ascorbic acid_RT3	CASNO:15042-01-0	C 9H 12O 6	216.1	7.32	0.03
Hexyl 2-methylbutanoate_RT6	8.538441	8.677128	8.725512	8.682331	8.716164	8.200797	8.770335	8.821993	8.667835	8.869813	8.606544	8.734245	8.679046	8.619903	8.672431	8.643754	8.805466	8.835016	8.961721	8.990937	8.997684	8.928268	8.769903	8.728973	Hexyl 2-methylbutanoate_RT6	INCHIKEY:YUECNVSODFDKOQ-UHFFFAOYSA-N	C 11H 22O 2	186.2	26.15	0.03
L-HISTIDINE_RT5	8.331571	8.619005	8.712461	8.630252	8.793172	8.514937		7.199561					8.411402	8.69733	8.802443		7.450747	9.249152							L-HISTIDINE_RT5	INCHIKEY:HNDVDQJCIGZPNO-UHFFFAOYSA-N	C 6H 9N 3O 2	155.1	6.08	0
Adonixanthin/ 4-Ketozeaxanthin_RT2	7.980189	7.834898	8.004393	7.608673	7.657197	7.78793							7.762218	7.744804	7.868436	7.787583	7.664445		7.041639	7.034184					Adonixanthin/ 4-Ketozeaxanthin_RT2	INCHIKEY:YECXHLPYMXGEBI-ZNQVSPAOSA-N	C 40H 54O 3	582.4	17.17	0
(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine_RT2	7.544087	7.732759	7.795835	7.684525	7.800914	7.475087	7.872916	8.009687	7.852027	7.97149	7.6303	7.957788	8.234756	8.04849	8.086154	7.551146	7.307829	7.244613	7.910457	7.780518	7.576344	7.864469	8.171709	8.077778	(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine_RT2	INCHIKEY:GEKBRICZVLQPMG-MXORRIPSSA-N	C 29H 51NO 7S	557.3	12.8	0
Herbacetin 7-beta-L-arabinopyranoside	6.163668	6.47502	5.701904	7.04172	5.667949	5.964272											5.382399	5.308827							Herbacetin 7-beta-L-arabinopyranoside	INCHIKEY:QFHQDJUXTPBNLQ-SOJHDFBESA-N	C 20H 18O 11	434.1	5.84	0
Agavoside B_RT1					7.339737														6.38675						Agavoside B_RT1	HMDB:HMDB34211	C 39H 62O 14	754.4	9.42	0.51
Ethanolamine Oleate_RT1							6.945054			6.96825				7.061267	7.017481					7.291098					Ethanolamine Oleate_RT1	HMDB:HMDB15638	C 20H 41NO 3	343.3	11.12	0.44
Aflatoxin B1exo-8,9-epoxide-GSH_RT1	6.991396				7.370987	7.285836	6.379503	4.773763	5.913316	6.512485		6.758667	6.115067			7.236607	6.911691	6.57916		4.796963	4.458556	4.697108	4.606219		Aflatoxin B1exo-8,9-epoxide-GSH_RT1	HMDB:HMDB60431	C 27H 29N 3O 13S	635.1	5.5	0.16
PS(14:0/15:0)						5.690988	5.158718	6.442642	6.186382	5.791706	5.337322				5.402049			4.765294		5.90254	5.594808	6.952521	6.528209	5.869255	PS(14:0/15:0)	INCHIKEY:RDGOWVQONPEGML-ZWXJPIIXSA-N	C 35H 68NO 10P	693.5	11.61	0.01
NCGC00380261-01!7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT1	5.523033	5.749838	6.579647	6.4629	6.43578	6.169763	6.433993	6.567909	5.495224	5.925008	6.578612	6.329752	5.936761	5.559188	5.892117	5.610439		5.917436	6.204739	8.639307	5.746696	4.775337	5.431129	5.186353	NCGC00380261-01!7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT1	INCHIKEY:MMPBHSBVPREJQC-GCJOFGIHSA-N	C 15H 16O 9	340.1	2.76	0.13
Valerylcarnitine_RT3	8.170422			8.227061		8.030613			8.062739							8.19155	8.340413	8.251482							Valerylcarnitine_RT3	HMDB:HMDB13128	C 12H 23NO 4	245.2	10.73	0
Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT2			7.706358		7.022541		7.057164		7.237832		7.212779										7.518258				Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT2	CASNO:788127-72-0	C 15H 26O 6	302.2	15.57	0.72
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone_RT4							8.216385	6.946211				7.548786				6.793108			7.605664				7.487151	6.897829	1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone_RT4	HMDB:HMDB38153	C 15H 24O 4	268.2	11.69	0.51
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT4			7.185324	7.162658		7.342327	7.041363	7.336044	7.205986	7.09299	7.150826	7.35697	7.615515	7.246939			7.069885	7.293318	7.233332		7.355201	7.475994			4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT4	HMDB:HMDB40692	C 15H 16O 7	308.1	6.5	0.88
Ketogluconic acid methyl ester_RT3	6.886363	6.464985	6.838947	6.787422	6.780036		6.875018	6.943089	6.751694	6.812594	6.726062	6.819592	7.218336	6.933849	7.115333	5.554807	6.658625	6.186035	7.022535	7.000197	7.038441	7.014682	6.928394	6.938956	Ketogluconic acid methyl ester_RT3	CASNO:21063-40-1	C 7H 12O 7	208.1	9.93	0.06
(1'x,2S)-2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one 2'-glucoside_RT2								7.177598		6.703496	6.888544						6.821862	6.893286	6.867085			7.337498		7.02479	(1'x,2S)-2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one 2'-glucoside_RT2	HMDB:HMDB39038	C 20H 24O 10	424.1	7.42	0.31
Kuhlmannene_RT5								7.240249	6.565399	7.025397		7.075366							7.300158		7.275046	7.522034	7.326222	6.878469	Kuhlmannene_RT5	INCHIKEY:QXQLVOYXUUJJNQ-UHFFFAOYSA-N	C 17H 16O 4	284.1	12.62	0.01
Cystophorene_RT13															7.820304										Cystophorene_RT13	HMDB:HMDB30944	C 11H 18	150.1	29.96	0.47
Danielone_RT6		7.820752					7.533986	7.07044	7.190485	8.066335	6.8079	7.146909				7.121817	7.548419		7.7726	7.727703	6.939367	7.858124		6.687706	Danielone_RT6	HMDB:HMDB31704	C 10H 12O 5	212.1	6.36	0.17
DG(14:1n5/0:0/22:6n3)_RT1	5.252049	5.523622	6.502011			5.420529							6.606312	5.269575	6.397139	6.29545	5.40103	5.969657							DG(14:1n5/0:0/22:6n3)_RT1	HMDB:HMDB56155	C 39H 62O 5	610.5	15.33	0
Phenazopyridine_RT1	8.08265	8.167496	8.042385	8.338724	8.245236	7.90959	8.112748	8.099123	7.955765	8.270158	7.734562	7.968379	8.450132	8.271881	8.377651	7.90799	8.075174	8.058811	8.290524	8.233595	8.188713	8.235241	8.13555	8.130199	Phenazopyridine_RT1	HMDB:HMDB15506	C 11H 11N 5	213.1	19.84	0.07
Prosafrinine_RT3	6.868835	6.696061	6.606148	7.632371	7.279121	6.747736		7.455684			6.617687	7.226192	7.920435	7.249841	6.924378	6.788393	7.041884	6.964296	6.580976		6.929544			7.146369	Prosafrinine_RT3	INCHIKEY:FNYMOMSUWLCHBY-UXLLHSPISA-N	C 17H 33NO 2	283.3	13.04	0.28
N-Decanoylglycine_RT5	7.616215	7.643559	7.51796	7.536701	6.972515				7.276249	6.759099								7.780373			7.848876	7.85597	7.71747		N-Decanoylglycine_RT5	HMDB:HMDB13267	C 12H 23NO 3	229.2	10.78	0.25
[8]-Gingerdione_RT1	6.908879		7.230072											7.06376		7.1452	7.250665			7.189017				6.739577	[8]-Gingerdione_RT1	HMDB:HMDB39276	C 19H 28O 4	320.2	11.27	0.3
Neoraufurane_RT2	7.033362	7.093544	7.154358	7.140034	7.128008	6.552032	7.057702	6.703988	7.565807	7.688763	6.531682	7.649382	7.94088	7.031344	7.387556	6.583972	7.161256	6.984545	7.740014	7.218053	7.515965	7.103752	6.650241	6.941383	Neoraufurane_RT2	INCHIKEY:LROKNLVNTRTDCU-UHFFFAOYSA-N	C 20H 18O 5	338.1	10	0.37
NCGC00381317-01!(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione	6.241936	6.438304	6.371917	6.587432	5.707551	6.693726			5.773211	6.232233			6.831977	6.695017	6.046929	7.028218	6.407163	6.465158	6.477463	5.98892	6.574134	5.470045			NCGC00381317-01!(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione	INCHIKEY:LCDBRGPJMWXDGF-ONEGZZNKSA-N	C 16H 27NO 3	281.2	10.72	0
Chamomillol_RT3	7.382315		6.943552		6.934212	6.633418	7.333975	6.780524	6.868872	7.337772			7.483156	7.09877	7.15681	7.268683			7.496059	7.596632	7.397092		7.688191		Chamomillol_RT3	HMDB:HMDB40422	C 15H 26O	222.2	14.8	0.29
2-Hydroxyhexadecanoylcarnitine_RT3					6.961227				7.127219								7.029341					6.888967		6.887635	2-Hydroxyhexadecanoylcarnitine_RT3	HMDB:HMDB13337	C 23H 45NO 5	415.3	15.75	0.59
4-hydroxystradiol_RT4	7.211318	7.002162	7.225295	6.913773	6.883251	7.088986			7.462257		7.306326		7.274206	7.391051	7.645642	7.659382		7.63363				7.547595			4-hydroxystradiol_RT4	HMDB:HMDB60999	C 18H 24O 3	288.2	11.32	0.23
2-hydroxy-eicosanoic acid_RT2							6.725472	6.745802	6.789234				6.780123				4.831709				6.588143	6.547758	6.777088	6.484384	2-hydroxy-eicosanoic acid_RT2	INCHIKEY:CPLYLXYEVLGWFJ-UHFFFAOYSA-N	C 20H 40O 3	328.3	11.13	0
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate_RT1	6.605332													7.449956	6.412502			6.968425							3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate_RT1	INCHIKEY:ZGIGZINMAOQWLX-CYRKZOTCSA-N	C 17H 28O 2	264.2	7.22	0.36
2beta-Hydroxytestosterone_RT3			6.741544								6.752681	6.995312									7.234287		7.081662		2beta-Hydroxytestosterone_RT3	HMDB:HMDB12654	C 19H 28O 3	304.2	14.58	0.55
(R)-2-Hydroxysterculic acid_RT4	7.779019	7.930657		7.396383	7.599252				8.13676	8.267032			7.539733	7.833533	7.599252		7.693408		8.324118	7.709136	7.86768				(R)-2-Hydroxysterculic acid_RT4	HMDB:HMDB31060	C 19H 34O 3	310.3	15.42	0.34
1alpha,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3_RT2							6.791159						6.970327		5.854678				4.242594	6.903028	7.308216				1alpha,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3_RT2	INCHIKEY:IWGVBEGLKWWMLK-VKCIEZSMSA-N	C 31H 52O 5	504.4	15.02	0.06
L-Oleandrosyl-oleandolide	7.311767	7.384177	7.696315	5.41099	7.324492	6.299801	6.44611	6.677673	5.52001	6.495531	5.879965	5.270561	6.791332		6.959703	7.399974	6.614387	6.072421	6.537819	6.639045	6.632697		6.235573		L-Oleandrosyl-oleandolide	INCHIKEY:WBLQSDZLJBWRPL-WQMXQYMNSA-N	C 27H 46O 10	530.3	12.88	0.08
Mayolene-20															4.576901	5.137352			6.52781	5.652919	5.260214				Mayolene-20	INCHIKEY:TWSDQPAKNQMSSC-QXDCLJFISA-N	C 38H 68O 4	588.5	14.44	0
5,7,2'-Trihydroxy-6'-methoxyflavone_RT2								6.483947											6.971267						5,7,2'-Trihydroxy-6'-methoxyflavone_RT2	INCHIKEY:DXCJDOXICXPVHQ-UHFFFAOYSA-N	C 16H 12O 6	300.1	6.09	0.53
DGTS 34:2																6.369513	6.173275		4.35511	4.038964		6.479661	7.767375		DGTS 34:2	INCHIKEY:WARKEEOYTKJRCV-UOFRLTMJSA-N	C 44H 81NO 7	735.6	15.96	0.03
9-hexadecen-1-ol_RT7																	7.942104				7.991112				9-hexadecen-1-ol_RT7	INCHIKEY:LBIYNOAMNIKVKF-BQYQJAHWSA-N	C 16H 32O	240.2	25.16	0.56
Perindopril_RT3	7.996526		8.845241	7.87917	8.114643	8.015203	8.6227	8.583918	8.493837	8.752695	8.251747	8.761525	8.380765	8.286359	8.295918	8.33167	8.449553	8.284155	8.076778	8.251947	8.404116	8.825535	8.633056	8.674667	Perindopril_RT3	HMDB:HMDB14928	C 19H 32N 2O 5	368.2	16.16	0.06
.gamma.-L-Glu-.epsilon.-L-Lys	6.708845	6.349982	6.722215	6.797966	6.627689	6.932679	5.579653		5.362844	5.930835			5.822706	6.795929	6.687676	6.570355	7.593115	7.29657	6.477308	5.776839	5.986752	5.977689			.gamma.-L-Glu-.epsilon.-L-Lys	CASNO:17105-15-6	C 11H 21N 3O 5	275.1	1.17	0
3,4-Dimethyl-5-pentyl-2-furanheptanoic acid_RT19											7.321538	7.51356							6.751125					7.923803	3,4-Dimethyl-5-pentyl-2-furanheptanoic acid_RT19	HMDB:HMDB39603	C 18H 30O 3	294.2	16.77	0.23
(+)-12a-Hydroxyerythynone_RT3	6.842491		6.806549	6.834984		6.776783		6.521646			6.346714	6.897113			6.714595		6.910245	6.610167	6.803865	6.566975	6.864254				(+)-12a-Hydroxyerythynone_RT3	INCHIKEY:VSSFKDAMVNYAEJ-UHFFFAOYSA-N	C 24H 24O 8	440.1	10.84	0.35
5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone_RT4					6.456263												6.529508	6.777195							5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone_RT4	HMDB:HMDB41322	C 17H 16O 5	300.1	11.15	0.05
Isoeugenitin_RT1	6.72909	6.487359		6.774587		6.763492																			Isoeugenitin_RT1	HMDB:HMDB29473	C 12H 12O 4	220.1	6.31	0.03
DG(15:0/18:1(9Z)/0:0)	8.377795	8.206101	7.881821	7.529878	8.16794	8.45784	8.004241	7.575859	8.43359	7.690811	6.532517	7.424365	7.24484	6.532193	7.057425	8.586315	8.349088	8.095456	8.074754	7.61405	8.084439	8.07809	7.828198	7.426724	DG(15:0/18:1(9Z)/0:0)	HMDB:HMDB07073	C 36H 68O 5	580.5	11.35	0.01
Emedastine_RT3	7.562685	7.415616	7.246336	6.391795	6.271984	7.086235	7.615768	7.516669	7.31337	7.576363	6.965887	7.648553			6.572943	7.193439	7.393454	7.2109	7.810594	7.574143	7.416123	7.735626	7.104667	7.369228	Emedastine_RT3	HMDB:HMDB15216	C 17H 26N 4O	302.2	16.17	0
5-Megastigmen-7-yne-3,9-diol 9-glucoside_RT2	7.704133	7.813654	7.737758	7.732279	7.236896	7.250005		5.273903		4.739535	5.503764	4.94079	7.099167		7.54136	6.65943			4.8358	5.388073	4.861817		4.999833	4.71659	5-Megastigmen-7-yne-3,9-diol 9-glucoside_RT2	HMDB:HMDB32841	C 19H 30O 7	370.2	7.31	0
MLS000069491-01!_RT1	5.75178	6.379204	6.102713	5.640697	6.447126	6.487097	5.808945		6.695119	6.191844			6.593508	6.475332	6.379201		6.797458	7.287353		5.229249	5.571063				MLS000069491-01!_RT1	INCHIKEY:WWYNJERNGUHSAO-XUDSTZEESA-N	C 21H 28O 2	312.2	11.14	0.08
2-Heptadecanone_RT3	6.508315	6.893644	6.929654	6.899142	6.896586	6.781173	6.911592	6.575064	6.667672	4.889773			7.068214	6.695045	6.828284	6.775124	6.91844	7.06959	7.132715	6.993935	6.796402	6.930182	6.830571	6.182589	2-Heptadecanone_RT3	HMDB:HMDB31040	C 17H 34O	254.3	11.94	0
1-Isothiocyanato-7-(methylthio)heptane_RT6	6.994484	8.271899	8.278816	8.57385	8.502959	6.892685	6.999948	6.909194	8.180358	7.182222	7.181016	6.953178	6.629227	8.586726	6.170804	8.137532	7.063688	6.842279	8.508097	7.111378	8.445286	7.135035	8.371093	6.865215	1-Isothiocyanato-7-(methylthio)heptane_RT6	HMDB:HMDB38440	C 9H 17NS 2	203.1	20.66	0.74
Kaempferol 3-(6G-malonylneohesperidoside)_RT6	6.628637	6.795108	7.18366	6.966976	6.964676	6.860881							6.614633	6.61301	7.201334	4.935011	6.316705	6.156413							Kaempferol 3-(6G-malonylneohesperidoside)_RT6	INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N	C 30H 32O 18	680.2	5.72	0
2-Octenyl butyrate_RT14																							9.188943	9.159098	2-Octenyl butyrate_RT14	HMDB:HMDB38081	C 12H 22O 2	198.2	29.92	0.01
1-(1-Propenylthio)propyl propyl disulfide_RT1													8.381844												1-(1-Propenylthio)propyl propyl disulfide_RT1	HMDB:HMDB33041	C 9H 18S 3	222.1	2.06	0.47
Carajuron_RT2				5.737959	4.774699	7.248753	5.440332	6.438076	7.32642	6.474659	6.573298	6.156656		5.418743	6.22421		6.871261	7.640975	6.702473	6.669999	6.94654	6.665907	6.519122	7.039637	Carajuron_RT2	INCHIKEY:ZQBQYJKZPOPIES-UHFFFAOYSA-O	C 16H 15O 5	287.1	13.09	0.07
DG(20:1(11Z)/24:1(15Z)/0:0)				5.626539	5.357072		6.783706			6.607776									6.112041	6.509902					DG(20:1(11Z)/24:1(15Z)/0:0)	HMDB:HMDB07413	C 47H 88O 5	732.7	7.94	0.42
(25S)-Delta(7)-dafachronic acid_RT13								6.932557																	(25S)-Delta(7)-dafachronic acid_RT13	INCHIKEY:SQTAVUCHOVVOFD-OBRBSRNPSA-N	C 27H 42O 3	414.3	24.1	0.47
PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))_RT1							7.292156	7.828654	7.108489	6.385326						6.94875	6.945524		7.454628	7.949189	8.016053	7.586125	7.923126	7.633899	PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))_RT1	HMDB:HMDB09360	C 43H 72NO 8P	761.5	14	0
(3'-sulfo)Galbeta-Cer(d18:1/18:0)_RT2	6.340773		7.798613	6.751048		7.524156	7.325663	7.169043	7.443337	6.399813	6.354345		7.91986	7.596567	7.913543			7.626506	6.621183		6.572183				(3'-sulfo)Galbeta-Cer(d18:1/18:0)_RT2	INCHIKEY:GQQZXRPXBDJABR-XMDONHODSA-N	C 42H 81NO 11S	807.6	16.49	0.02
Trilobinol_RT4													7.843106	7.845587	7.897159								8.458416		Trilobinol_RT4	HMDB:HMDB38702	C 20H 28O 2	300.2	12.09	0.16
7-beta-Hydroxy-delta-9-THC_RT2			7.215073																						7-beta-Hydroxy-delta-9-THC_RT2	HMDB:HMDB60908	C 21H 30O 3	330.2	12.34	0.47
Dinorcholic acid_RT2	7.21603	6.889109	8.494015	7.029412	7.542729	7.655693		5.090007	4.811454	4.946074				6.522067	4.769492	7.44534	6.847714	6.560308			5.399235		5.470416		Dinorcholic acid_RT2	INCHIKEY:BBSJMECOWBMUCF-XPCRKILGSA-N	C 22H 36O 5	380.3	15.67	0
1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol				5.715835		4.895537							5.934882	6.217378	6.683856	6.91358	5.733251	6.914089							1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol	INCHIKEY:QSGFVSHXPKNUJN-NAMJMXGFSA-N	C 33H 48O 3	492.4	11.74	0
7-O-??-(6???-trans-p-coumaroyl)-glucopyranosyl-8,3???,4???-trihydroxyflavanone_RT2				8.640056		7.615972				6.946237	5.948236	6.801457		7.264603			7.214052	6.82765	7.894314		6.431783				7-O-??-(6???-trans-p-coumaroyl)-glucopyranosyl-8,3???,4???-trihydroxyflavanone_RT2	INCHIKEY:PHQCFARQBSPGHM-XUDVLBGNSA-N	C 30H 28O 13	596.2	7.57	0.2
2,4,6-Trimethoxyphenyl acetate_RT1	7.934575		8.200601	8.166459		8.276938	8.06999							7.865921	8.140773			7.715057	8.106833	7.57464	7.767669		7.591242		2,4,6-Trimethoxyphenyl acetate_RT1	HMDB:HMDB41560	C 11H 14O 5	226.1	6.14	0.34
6, 8-octadecadienoic acid_RT12																7.486753									6, 8-octadecadienoic acid_RT12	INCHIKEY:CNKMVAJDUBKHMS-AQASXUMVSA-N	C 18H 32O 2	280.2	16.58	0.47
Hovenidulcioside B1_RT5			7.164504		7.264258	7.201176										6.707211									Hovenidulcioside B1_RT5	HMDB:HMDB41548	C 44H 70O 16	854.5	13.93	0.1
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate_RT4		7.741759	8.279126	7.595829	7.921782	8.939674	8.75446	8.519975	8.407124			8.607987				8.584566	8.282444	9.120425	9.521179	9.018267	7.982764	8.213883	8.057959	8.316616	Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate_RT4	HMDB:HMDB31977	C 26H 32O 3	392.2	15.64	0.03
PC 35:8_RT2			7.560825	6.39951	6.61653	6.534188							6.832599			6.794198	6.548456			6.617794					PC 35:8_RT2	INCHIKEY:QEOKZSLLMDPJGO-VHPMYQSSNA-N	C 43H 70NO 8P	759.5	13.57	0.55
NCGC00380912-01!1,10-dihydroxy-3-methylbenzo[c][1]benzoxepine-6,11-dione_RT2						6.977577	7.094601							6.840993	7.336594	7.095197	6.861071	6.92378	6.900176	6.526408					NCGC00380912-01!1,10-dihydroxy-3-methylbenzo[c][1]benzoxepine-6,11-dione_RT2	INCHIKEY:GXBVJTTXZBEHQB-UHFFFAOYSA-N	C 15H 10O 5	270.1	7.52	0.11
7Z-Dodecenyl acetate_RT1									6.825416										6.981006	7.6904		6.866797			7Z-Dodecenyl acetate_RT1	INCHIKEY:MUZGQHWTRUVFLG-SREVYHEPSA-N	C 14H 26O 2	226.2	9.71	0.12
8R,9S-cis-epoxy-10S-hydroxy-eicosa-11Z,14Z-dienoic acid._RT7	7.885525	7.127885	8.420154	6.632391	6.934564	7.032731	7.69765	8.903918	8.249496	7.698792	7.909534	7.936104	7.174935	7.33335	7.165556	8.633566	7.517412	7.377045	9.023756		7.799217	8.474514	7.54639	7.545255	8R,9S-cis-epoxy-10S-hydroxy-eicosa-11Z,14Z-dienoic acid._RT7	INCHIKEY:OSJHGFZWDLQFAS-GPTLMNHHSA-N	C 20H 34O 4	338.2	15.5	0.3
Citrusin E	7.159504	6.246634	7.298797	7.25321	7.260612	6.164886	7.09754	7.588594	7.431105	7.119012	7.194623	7.670653	6.258556	6.959404	6.507006	6.2073	7.036866	7.081034	7.108733	7.088849	7.038249	7.189439	7.127961	7.089758	Citrusin E	HMDB:HMDB39234	C 17H 24O 9	372.1	6.41	0.26
1'-Hydroxychavicol acetate_RT4		8.248923	8.469826	8.608233	8.244072	7.53392							8.203517												1'-Hydroxychavicol acetate_RT4	HMDB:HMDB41007	C 11H 12O 3	192.1	8.76	0.02
2-hydroxy-tricosanoic acid_RT1			5.711763				7.27986	7.135444				5.414706	6.027075						6.935492	7.182094	7.2424	7.150198	6.71562	7.074122	2-hydroxy-tricosanoic acid_RT1	INCHIKEY:JZWLIRVAYJRWLN-UHFFFAOYSA-N	C 23H 46O 3	370.3	13.29	0
Cyperotundone_RT1	6.823128	7.210703	7.229278					6.568648	6.68778	7.54027	6.692705			6.782034		7.527878	7.14521	7.139955	7.17724	6.491969	6.723168	7.173671	6.539876		Cyperotundone_RT1	HMDB:HMDB36578	C 16H 24	216.2	10.93	0.04
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT1	8.543929	9.220819	8.95664	8.857721	9.47243	8.920587	9.897349	9.470489	9.647092	9.4961	8.875398	9.13073	8.885374	8.780601	9.399833	9.749113	9.000517	8.942582	9.880153	9.144733	9.043366	9.534639	8.934072	8.408834	6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT1	HMDB:HMDB36214	C 21H 30O 12	474.2	1.21	0.35
9,10-dimethoxy-13-hydroxy-11-octadecenoic acid_RT4	5.578054	5.985572	6.405074	6.184834	6.741075	6.664854			4.822609					5.995986		6.447155	4.255162	5.419355							9,10-dimethoxy-13-hydroxy-11-octadecenoic acid_RT4	INCHIKEY:NOFLXSQXUWLFHC-FOCLMDBBSA-N	C 20H 38O 5	358.3	16.55	0
Di-alpha-furfuryl ether_RT5					7.631719	8.150308			8.143477	7.645408		7.582676							8.399475						Di-alpha-furfuryl ether_RT5	HMDB:HMDB33248	C 10H 10O 3	178.1	11.1	0.55
2R-hydroxy-pentadecanoic acid_RT2	7.083714	7.084352	7.127641	6.354492	7.045252	6.549897			7.441515	6.88425	7.049659	7.162687	6.9289	6.244531	5.993329	7.240006	7.493034	7.649014		7.376836	7.643241	7.190192	7.988381	7.478172	2R-hydroxy-pentadecanoic acid_RT2	INCHIKEY:NKASEPJANRVKDD-CQSZACIVSA-N	C 15H 30O 3	258.2	10.53	0.14
3',4'-Dihydroxyacetophenone_RT7		8.817353		8.810239									8.611742						8.976086	9.017953				8.782882	3',4'-Dihydroxyacetophenone_RT7	HMDB:HMDB29661	C 8H 8O 3	152	23.81	0.31
PA(8:0/8:0)_RT3	8.13736							7.070175	7.490622	7.384475		7.594131				7.704804	7.446622						7.018792	6.789208	PA(8:0/8:0)_RT3	INCHIKEY:XYSBQYUENLDGMI-QGZVFWFLSA-N	C 19H 37O 8P	424.2	15.73	0.37
ent-Gallocatechin 4'-methyl ether_RT5				8.471099	6.750406		6.744154																		ent-Gallocatechin 4'-methyl ether_RT5	INCHIKEY:ITDYPNOEEHONAH-HIFRSBDPSA-N	C 16H 16O 7	320.1	7.66	0.25
NCGC00380959-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate			6.010448	6.480994	5.04129	5.430177		6.885379		7.249245	7.237523	7.406346		6.158384	6.190155	6.114634	4.896839	6.105965	6.723665	6.960043	6.634328	7.154308			NCGC00380959-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate	INCHIKEY:QEGXBXBKQLQOHP-HSZKHKTISA-N	C 22H 40O 12	496.3	10.28	0.1
PC 38:5				6.76364						7.025753		6.853286		6.020846	5.273272				6.681775	6.784469	6.960263	7.535734	6.946527	7.032176	PC 38:5	INCHIKEY:PBWAOTCCPJRGLM-KNKDZFKRNA-N	C 46H 82NO 8P	807.6	14.35	0
Atazanavir	6.951824	7.084608	7.327968	7.313224	7.491986	7.534424	6.153648	6.112698	6.619504	6.271185	5.715097	6.56903	6.931481	7.161817	7.144999	7.127368	7.174174	7.354403	6.604257	6.568574	6.824875	6.645019		6.632234	Atazanavir	HMDB:HMDB15205	C 38H 52N 6O 7	704.4	13.53	0
Verimol I_RT2	8.366022	8.270599	8.321977	8.373933	8.035717	8.33603				7.128699		7.208406	7.879934	7.369928		8.073347					6.536495			7.180162	Verimol I_RT2	HMDB:HMDB35071	C 12H 14O 3	206.1	8.2	0
Acipimox_RT9	6.487572	6.642277	6.540972	7.831852	6.821432	6.755643	8.005857	7.871515	7.243017	7.219003	7.155294	7.610915	7.32681	7.254434	7.312847	7.70191	7.660693	7.575774	7.354127	7.432635	7.890887	8.022212	7.951546	7.15359	Acipimox_RT9	CASNO:51037-30-0	C 6H 6N 2O 3	154	20.75	0.01
Agavoside A_RT5							6.373107	6.842983		4.929135	5.026819	5.292989								6.877523	6.869927				Agavoside A_RT5	HMDB:HMDB34391	C 33H 52O 9	592.4	13.98	0.03
Santene_RT12														8.514642											Santene_RT12	HMDB:HMDB38140	C 9H 14	122.1	28.86	0.47
4,8 Dimethylnonanoyl carnitine_RT3							8.097002	8.137364	8.81605				8.497256				9.039171								4,8 Dimethylnonanoyl carnitine_RT3	HMDB:HMDB06202	C 18H 35NO 4	329.3	8.82	0.26
MLS002703585-01!_RT2	5.129726		5.38972	6.012958	7.005612	5.208484	6.79388		6.957239		7.113955	7.037389	5.826353	7.480584	7.254331	6.814155	7.149727	6.875456		7.038279	6.839242	7.010327	6.719441	5.077929	MLS002703585-01!_RT2	INCHIKEY:RYFCSKVXWRJEOB-UHFFFAOYSA-N	C 17H 16O 4	284.1	9.34	0.47
lysoDGTS 20:5_RT3	6.75959	6.772455	7.293468					6.882933		6.776732	6.833719			7.300484	7.153558	7.590604	6.868799		6.831142		7.289959				lysoDGTS 20:5_RT3	INCHIKEY:UTCILGFKLFSPCL-WMPRHZDHNA-N	C 30H 49NO 6	519.4	15.76	0.31
Pisumionoside_RT2			6.235521		5.925321		6.332952	5.962283	5.28754	5.589176		6.022798							6.422501	6.196936	5.835567	6.279202	6.224825	6.011612	Pisumionoside_RT2	HMDB:HMDB39947	C 19H 32O 9	404.2	11.33	0.02
(+)-Lyoniresinol 9-glucoside_RT1				7.522577		7.512414	7.930474	7.410692		8.001715	7.46749		6.886191							7.251781	7.078154	7.115031	7.464362	7.413059	(+)-Lyoniresinol 9-glucoside_RT1	HMDB:HMDB41148	C 28H 38O 13	582.2	8.51	0.13
PC(18:1(4Z)/18:1(4Z))_RT3							6.506685	6.11981	6.168243											5.169044	6.613774			6.675311	PC(18:1(4Z)/18:1(4Z))_RT3	INCHIKEY:CTNCUXPCGXYRIB-PURLRROLSA-N	C 44H 84NO 8P	785.6	20.76	0.03
Trp-Asp-Lys_RT2	6.897817	6.46749	7.121568	6.712501	6.717322	6.468678		6.434312		5.770258	4.840326	6.376041	6.597355	7.299233	7.331087	4.939165	6.234515	6.242893	6.563931	6.32699	6.655493	4.60163	6.49273		Trp-Asp-Lys_RT2	INCHIKEY:HJTYJQVRIQXMHM-UHFFFAOYSA-N	C 21H 29N 5O 6	447.2	8.13	0.02
Lucidenic acid M_RT1	4.285424	5.707015	6.660885		5.798433									6.010066	5.782623	4.648257	4.85077								Lucidenic acid M_RT1	HMDB:HMDB35973	C 27H 42O 6	462.3	13.17	0.07
Atractyligenin_RT5	7.03304		7.515094	6.756105	7.167625	6.818047					7.837713	7.328671	8.322421	8.005625	8.253046	7.18836							8.898203	8.695759	Atractyligenin_RT5	HMDB:HMDB61114	C 20H 30O 3	318.2	13.16	0.01
NCGC00169491-02!(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one_RT3	6.870781												6.556912			5.580304									NCGC00169491-02!(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one_RT3	INCHIKEY:SWYRVCGNMNAFEK-CLCVOTHJSA-N	C 19H 30O 8	386.2	8.3	0.59
(2R)-1-O-beta-D-Galactopyranosylglycerol_RT3	5.73971	6.945653	7.218969	5.157279	7.232936								6.71226		6.74145	6.210943				5.599693					(2R)-1-O-beta-D-Galactopyranosylglycerol_RT3	HMDB:HMDB38664	C 9H 18O 8	254.1	12.91	0.06
_130033_RT3							5.70305			4.693203													6.650739	6.897674	_130033_RT3	INCHIKEY:OHWILISHWFHITP-DVRJAZNUSA-N	C 22H 27NO 7	417.2	10.64	0.03
DACP analog of retinoic acid_RT4						7.3141					6.942646		7.022321	7.150353	7.334471										DACP analog of retinoic acid_RT4	INCHIKEY:FSLMGODKGHHERM-FRCNGJHJSA-N	C 20H 26O 3	314.2	13.02	0.01
Oleoside 11-methyl ester_RT1	6.467521		6.808972											6.34882											Oleoside 11-methyl ester_RT1	HMDB:HMDB41550	C 17H 24O 11	404.1	5.26	0.05
PC(21:0/11:0)	7.053977	7.206441		6.508474	7.208245	7.031629	7.642721		7.939704	7.496043	7.009448	7.370676	7.208846	7.595225	7.466663	7.69589	7.236856	6.866099		7.713838	7.787279	7.42635	7.00342	7.40458	PC(21:0/11:0)	INCHIKEY:NRPOMZRRLOEOKX-KXQOOQHDSA-N	C 40H 80NO 8P	733.6	15.57	0.87
(2E)-hexenedioylcarnitine_RT3	6.668232	6.670189	6.998422			6.572071				6.867431	6.800001	7.232156	6.857679	6.972469				6.750745		6.813271	7.001745		6.767048		(2E)-hexenedioylcarnitine_RT3	INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N	C 13H 21NO 6	287.1	9.86	0.07
4-Vinylphenol, glucuronide_RT2							6.458193	6.450151	6.76179	7.028433	6.67065	7.284203	5.780557					4.729853	6.257341	7.081851	6.735088	6.24499	6.54574	6.46816	4-Vinylphenol, glucuronide_RT2	CASNO:478869-91-9	C 14H 16O 7	296.1	9.47	0
Pongamoside A_RT2							7.360908	6.988386	7.146935	8.135867	7.633057	7.798329		6.944947	6.72673						7.33918	7.610574	7.722205	7.873359	Pongamoside A_RT2	INCHIKEY:DJCDSGSDGQRCIB-DFWZABSKSA-N	C 23H 20O 9	440.1	7.37	0
N-stearoyl proline	7.199987	6.423431	7.164054	5.793382	6.74714	6.909223			6.703237				6.267035	6.903387	6.0298	6.843997	7.312629	7.321099	6.583176	5.061479	5.124003	5.71431	5.433894	5.077968	N-stearoyl proline	INCHIKEY:IYWTVBWXIUJHNJ-NRFANRHFSA-N	C 23H 43NO 3	381.3	11.32	0
Santene_RT2	8.769424																								Santene_RT2	HMDB:HMDB38140	C 9H 14	122.1	4.48	0.47
Corchorusoside A_RT1	8.058162	8.464736		7.991689		8.366694		7.177176	7.282849	6.838722				8.192911	8.295183	8.04564	7.918629	7.750577	7.040211	7.49697	7.266585		6.992382		Corchorusoside A_RT1	HMDB:HMDB32823	C 35H 54O 14	698.4	11.89	0.17
ML 236A_120179_RT4	8.032931	8.037834	8.06998	8.067014	8.053448	7.762817	8.121881			8.22378	7.827885	7.920964	7.771805	8.036233	8.097344	8.026786	8.207038	8.198791	8.269765	8.31759	8.27736	8.278963		8.070282	ML 236A_120179_RT4	INCHIKEY:WWSNTLOVYSRDEL-FBWQAJLLSA-N	C 18H 26O 4	306.2	24.48	0.19
N-palmitoyl glutamine_RT1	7.0486	6.108106	7.216498	7.05854	5.849874	6.268208	5.185657		6.750842	5.532973			7.566909	7.083766	6.850024				6.724857	7.564751	7.433121	6.006197		5.967533	N-palmitoyl glutamine_RT1	INCHIKEY:KCXYSRAVPMMHKU-SFHVURJKSA-N	C 21H 40N 2O 4	384.3	10.74	0
Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate_RT1	6.773233	6.573339	6.385534	6.46179	6.188352	5.776605	6.348873	6.498696	6.415965	6.571258	6.713021	6.443356	6.422841		6.392326	5.238653	6.399892	6.448108	8.686852	6.254616	6.255471	6.523212	4.976068		Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate_RT1	HMDB:HMDB41756	C 12H 16O 5	240.1	7.19	0.27
10E-Hexadecenal_RT8																7.685141	7.963275				7.906935				10E-Hexadecenal_RT8	INCHIKEY:NBLCOWKIHZCSCF-VOTSOKGWSA-N	C 16H 30O	238.2	25.1	0.17
DG 36:5			7.828102													7.408522									DG 36:5	INCHIKEY:RJZXOVDQLWQIPM-FCPPRKCCNA-N	C 39H 66O 5	614.5	15.04	0.53
Butyl isopropyl disulfide_RT4	7.8848	8.188518			8.257664	8.032995		7.441416		7.128706	5.559977				8.335391		7.802216	7.872679			7.135278	7.564085		7.400276	Butyl isopropyl disulfide_RT4	HMDB:HMDB33050	C 7H 16S 2	164.1	11.81	0.86
Panose_RT4							7.910471	7.103208	7.329454	7.454997	6.469759											6.787467		6.798288	Panose_RT4	HMDB:HMDB29937	C 18H 32O 16	504.2	14.59	0
2,3-Butanediol apiosylglucoside_RT1							5.849169	5.484997	6.700821	6.340044														4.69853	2,3-Butanediol apiosylglucoside_RT1	HMDB:HMDB33063	C 15H 28O 11	384.2	3.07	0
10-oxo-14-methyl-pentadecanoic acid_RT9				6.425991	5.388826		6.640933	6.288861	6.433625	6.066568		6.000749				5.895763	5.164112	5.342961	6.522548	7.593581	6.019136	7.48391	6.260015	6.517475	10-oxo-14-methyl-pentadecanoic acid_RT9	INCHIKEY:ADOQXSHFCSUOKO-UHFFFAOYSA-N	C 16H 30O 3	270.2	20.77	0
Raltegravir (MK-0518)_RT3								7.989741	6.794985	7.172461	7.464906	7.045133								7.773335	7.514787		6.670664		Raltegravir (MK-0518)_RT3	INCHIKEY:CZFFBEXEKNGXKS-UHFFFAOYSA-N	C 20H 21FN 6O 5	444.2	15.71	0.03
DG(24:1n9/0:0/20:2n6)	6.348647	6.972832	6.536549	6.511824	6.347968		7.19795	7.292925	7.082443	7.093798	6.153041	6.719886	7.401369	7.090684	6.527089	6.410421	6.747709	6.91894	7.077362	6.898136	6.75447	7.03116	6.714309	7.012244	DG(24:1n9/0:0/20:2n6)	HMDB:HMDB56270	C 46H 84O 5	716.6	17.53	0.05
Furanoid acid - F6_RT2	6.462631																		6.87447						Furanoid acid - F6_RT2	INCHIKEY:MCTXSZNBSIMKTO-UHFFFAOYSA-N	C 22H 38O 3	350.3	11.85	0.53
Lauroyl diethanolamide_RT8		7.431964	7.080503	6.302092	5.998246		6.025153	6.415279	6.953459	7.075975	6.135261	6.705157			6.224073	6.695763			6.732049		6.525773	6.896468	6.519402	6.286432	Lauroyl diethanolamide_RT8	HMDB:HMDB32358	C 16H 33NO 3	287.2	16.18	0.38
N-Acetylhistidine_RT2	7.638194	7.389382	8.316992	8.294088	7.881281	7.675406	7.997236	8.388123	7.9872	7.606222	8.135256	7.865449	9.482252	8.969942	9.149796		7.360366	8.151025	7.839149	8.593396	8.225561	7.777271	7.653507	7.579005	N-Acetylhistidine_RT2	HMDB:HMDB32055	C 8H 11N 3O 3	197.1	1.33	0
G1Cer 33:3	5.060899	5.385925	6.355307	6.049944	5.643955	6.413276	6.040833	6.890195	6.554896	6.095511		4.886802	6.501838	6.742602	6.77389	6.171529	6.440499	5.95699	6.60967	6.797843	6.838966	6.886251	7.034435	6.993155	G1Cer 33:3	INCHIKEY:FAMUMIRXFHEYCM-IHRSMATKNA-N	C 39H 71NO 8	681.5	16.98	0
DG(14:0/0:0/18:2n6)	5.730392	6.194654	4.981904	5.481405	7.052152	7.029527	4.648757		5.306314				7.200507	7.575842	6.997766	7.203704	6.764731	6.066937	6.14686		5.692066	6.442656	6.747748	4.924385	DG(14:0/0:0/18:2n6)	HMDB:HMDB55967	C 36H 66O 5	578.5	16.22	0
11b,21-Dihydroxy-5b-pregnane-3,20-dione_RT13																	9.883855				10.08023			9.753681	11b,21-Dihydroxy-5b-pregnane-3,20-dione_RT13	HMDB:HMDB06757	C 21H 32O 4	348.2	25.23	0.64
MGDG 27:0	5.986344	6.146417	5.461024	5.499779	5.961298	6.13953			6.960296			6.112855	6.581074	7.30697	6.610199	6.528141	7.117949	7.051029	5.796418	5.188564	5.658954	5.923728	5.959215		MGDG 27:0	INCHIKEY:UWQJNXHPWXIBLT-IUPBTPJOSA-N	C 36H 68O 10	660.5	7.51	0.03
9R-HOME(10E)_RT15																								6.680188	9R-HOME(10E)_RT15	INCHIKEY:UYTAXAWTQDKVBD-WKOYGUFESA-N	C 18H 34O 3	298.3	18.29	0.47
PA(18:0/17:0)	5.888196	6.834583	6.718729	5.739476	5.644672	5.776364	6.903838	6.607782	6.681274	6.679253	6.130973	6.654958	6.763574	6.02056	6.322226	6.263769	6.297884	6.193835	6.458555	6.576919	6.784748	6.875244	7.030293	6.509902	PA(18:0/17:0)	INCHIKEY:QARUBQKSWASZMK-PSXMRANNSA-N	C 38H 75O 8P	690.5	16.15	0.01
PC(3:0/3:0)_RT2	7.083504	7.068514	7.157192	7.162686	7.033646	6.947397	7.23434	7.110712	7.067975	6.988197	6.885194	6.842464	7.064677	7.80931	7.152732	6.828675	7.229087	7.137593	7.11199	7.233017	7.264054	7.123805	8.266905	7.020031	PC(3:0/3:0)_RT2	INCHIKEY:LMBVWVMURYPSQM-GFCCVEGCSA-N	C 14H 28NO 8P	369.2	11.89	0.44
Propyl 1-(propylsulfinyl)propyl disulfide_RT3							6.753379	7.944966				7.81229								8.382875	6.94675		6.990154	7.961275	Propyl 1-(propylsulfinyl)propyl disulfide_RT3	HMDB:HMDB33071	C 9H 20OS 3	240.1	10.73	0.43
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT4	7.788225						9.565084									7.885638									1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT4	CASNO:130614-06-1	C 42H 80NO 8P	757.6	15.65	0.53
(3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH))_RT2	7.112978	7.407379	8.053561	6.882655	6.876699	6.82922	6.835759	6.954454	6.44657	7.434269	5.959836	7.226964	8.043914	7.69515	7.896114	7.336715	6.899812	7.156647	7.239172	6.815298	6.930657	6.601648	6.869603	6.500829	(3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH))_RT2	INCHIKEY:QAXLTFVHNINRAJ-MDNLEJKJSA-N	C 42H 81NO 12S	823.5	16.09	0.01
Butylate										7.414186														7.279834	Butylate	CASNO:2008-41-5	C 11H 23NOS	217.2	16.18	0.55
Sigmoidin B_RT8							7.457655		6.591183							7.185881							6.715031		Sigmoidin B_RT8	INCHIKEY:SFQIGPZCFNTPOD-UHFFFAOYSA-N	C 20H 20O 6	356.1	12.23	0.36
Proscillaridin A	7.157373	7.127144	7.676928	7.275429	7.532988	7.171763	6.377766	5.591348	6.777393	6.604709		6.154282	7.199497	7.580337	7.461355	7.295355	7.867293	7.162701	5.749637	5.881969	6.342678	6.291121	6.331739	5.920366	Proscillaridin A	INCHIKEY:MYEJFUXQJGHEQK-VHQBXUGUSA-N	C 30H 42O 8	530.3	13.64	0
Procyanidin B2_RT3						8.6333								8.518936	8.774424										Procyanidin B2_RT3	CASNO:15514-06-4	C 30H 26O 12	578.1	8.31	0.12
32:6(14Z,17Z,20Z,23Z,26Z,29Z)_RT4						7.090083														7.782932					32:6(14Z,17Z,20Z,23Z,26Z,29Z)_RT4	INCHIKEY:HIKGLCYKBLODNY-KUBAVDMBSA-N	C 32H 52O 2	468.4	14.1	0.52
(7'R)-(+)-Lyoniresinol 9'-glucoside_RT2	7.504565	7.517761			7.620245		7.15253		8.104834	7.235941		7.103485			7.737611	7.488815	7.567504	7.403749	7.188924	7.857978	7.752939			6.648473	(7'R)-(+)-Lyoniresinol 9'-glucoside_RT2	HMDB:HMDB38922	C 28H 38O 13	582.2	8.52	0.32
8Z,10E-Tetradecadien-1-ol_RT4	7.49258	7.385743	7.65359	7.162851	7.249412	7.042103	7.391896	7.473749	7.403613	7.715197	7.145442	7.193054	6.757718	7.469381	7.281386	7.344815	7.776258	8.235909	7.738265	7.818388	7.568781	8.331608	7.462886	7.380579	8Z,10E-Tetradecadien-1-ol_RT4	INCHIKEY:IJRPUVULRFPWGC-DEQVHDEQSA-N	C 14H 26O	210.2	14.83	0.13
(1x,2x)-Guaiacylglycerol 2-glucoside_RT1		5.975275	6.373474	6.198059	6.741104	5.748908	6.65947	6.192926	5.758503	6.77235	6.22144	6.73919	6.5269		6.283048		4.809306	5.335629	6.984346	6.492822	5.321346	6.442068	6.553743	6.634068	(1x,2x)-Guaiacylglycerol 2-glucoside_RT1	HMDB:HMDB33301	C 16H 24O 10	376.1	5.57	0.1
3beta-hydroxy-5alpha-cholest-8(9),14(15)-dien-23-one_RT4														4.25935	4.61495					6.426568					3beta-hydroxy-5alpha-cholest-8(9),14(15)-dien-23-one_RT4	INCHIKEY:KKBJXLLYTVWPBT-MZUBLSHPSA-N	C 27H 42O 2	398.3	13.11	0.47
11,12-dihydroxy arachidic acid	7.10762	7.284471	7.330517	7.04826	7.077727	7.192204	7.131272	7.362331	7.443143	7.258976	6.613715	7.241179	7.317153	7.595483	7.425342	7.315932		7.233768	7.414719	7.378509	7.473202	7.362228	7.441758	7.539536	11,12-dihydroxy arachidic acid	INCHIKEY:DQAUXZPAFJGMFY-UHFFFAOYSA-N	C 20H 40O 4	344.3	16.86	0.17
6-Methoxy-pyridine-3-carboxylic acid_RT2	6.993114	6.791178	6.608987	6.81248	6.720019				6.687355	6.997378		6.76937	6.583529	7.032542	7.214856	7.044596	7.137627	6.785127	7.005449	6.837925	6.708386		7.174875	7.158454	6-Methoxy-pyridine-3-carboxylic acid_RT2	HMDB:HMDB59749	C 7H 7NO 3	153	6.01	0.36
Palmitamide_RT1	6.40162	5.007607	6.223557	6.511309				4.474683	5.117398	6.569264				6.483851	6.666483	4.64158	6.657362	6.501996	6.546034	6.4305	6.524511	6.546755	6.543387		Palmitamide_RT1	CASNO:629-54-9	C 16H 33NO	255.3	0.71	0.45
Apo-10'-violaxanthal_RT10	4.913082	5.50761		4.843577		4.911983								6.418124	6.016212		5.775057	5.011905							Apo-10'-violaxanthal_RT10	HMDB:HMDB39018	C 27H 36O 3	408.3	19.51	0.07
Prunasin									7.229331															7.25155	Prunasin	HMDB:HMDB34934	C 14H 17NO 6	295.1	16.37	0.56
4-O-alpha-D-Galactopyranosylcalystegine B2	6.894045	6.382925	6.689909	6.730266	6.818892	6.489145		6.587152					6.45078	6.467677	6.429942	6.015788	6.255171	6.154197	5.138381	9.900356	9.678043		9.557045	7.641058	4-O-alpha-D-Galactopyranosylcalystegine B2	HMDB:HMDB38228	C 13H 23NO 9	337.1	1.05	0.13
4,6-Dimethyl-2E,4E,6E-nonatriene_RT9			7.822136					7.818231									8.058493	8.06337							4,6-Dimethyl-2E,4E,6E-nonatriene_RT9	INCHIKEY:TZSBLOZYIXZKCN-MROCENOWSA-N	C 11H 18	150.1	25.42	0.07
2-ene-Valproic acid_RT9							9.360556						9.198227	9.154982				9.370354	9.525038	9.551623					2-ene-Valproic acid_RT9	HMDB:HMDB13902	C 8H 14O 2	142.1	23.86	0.17
1'-Acetoxychavicol_RT5	7.148424	6.960053	6.841928	6.853262	7.346034	7.178799	7.243739	7.301667	7.242565	7.635071	7.344699	7.684755	6.66722	7.013237	6.906279	6.890723	6.893591	6.925528	7.46111	7.263791	7.421486	7.309243		7.153177	1'-Acetoxychavicol_RT5	HMDB:HMDB41006	C 13H 14O 4	234.1	11.07	0.02
Hovenidulcioside B2_RT2								6.723961											5.541186	5.528875	4.455306				Hovenidulcioside B2_RT2	HMDB:HMDB41549	C 38H 60O 12	708.4	11.13	0.16
11Z,13E-Hexadecadien-1-ol_RT7				7.668976																8.00174					11Z,13E-Hexadecadien-1-ol_RT7	INCHIKEY:GKFQVSXEEVMHMA-ICWBMWKASA-N	C 16H 30O	238.2	23.8	0.54
3-oxo-nonanoic acid_RT2						7.94327			8.612659								8.799989								3-oxo-nonanoic acid_RT2	INCHIKEY:KWMWMKVIKIREFA-UHFFFAOYSA-N	C 9H 16O 3	172.1	9.08	0.61
Epigallocatechin 3-O-vanillate_RT2																				5.215661		6.524034	6.285255	6.165601	Epigallocatechin 3-O-vanillate_RT2	INCHIKEY:ZQUCIEABYDEGHK-IFMALSPDSA-N	C 23H 20O 10	456.1	7.34	0
NCGC00380588-01!1-hydroxy-10,12-dimethoxy-8-methyl-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one_RT2							6.256251	6.24345		6.346036	6.742474	6.567323							6.130469	6.486832	6.340334	6.378513	5.190464	6.448157	NCGC00380588-01!1-hydroxy-10,12-dimethoxy-8-methyl-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one_RT2	INCHIKEY:BJPYMDSMDBCKEP-UHFFFAOYSA-N	C 27H 28O 9	496.2	11.65	0
11-octadecenal_RT4	7.294499	7.158304	7.232825	7.247367	7.34586		6.365804	7.01477		7.352765				7.29433	7.359275	7.377316	7.506915	7.518103	7.454499		7.472672	7.496962	7.410307	5.000142	11-octadecenal_RT4	INCHIKEY:YSSVMXHKWSNHLH-BQYQJAHWSA-N	C 18H 34O	266.3	25.07	0.69
MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT1										8.039194	7.380313						6.537962								MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT1	INCHIKEY:AFDGMGIAWGQKNZ-OFNKIYASSA-N	C 29H 37N 3O 6	523.3	9.23	0.02
Ginsenoyne J_RT1				6.74515																					Ginsenoyne J_RT1	HMDB:HMDB40373	C 17H 26O	246.2	0.79	0.47
N-(1-Deoxy-1-fructosyl)phenylalanine_RT3	5.960078	5.568154	4.820454	4.824562	5.564538									7.078663	6.194544										N-(1-Deoxy-1-fructosyl)phenylalanine_RT3	HMDB:HMDB37846	C 15H 21NO 7	327.1	5.48	0.03
1-(2,3,6-Trimethylphenyl)but-1,3-diene_RT7			5.127347					6.928896		4.741405		4.551854		4.69254	5.530609		6.191451	6.040648	4.993225	6.34362	6.11661	4.63462	5.630401	6.190084	1-(2,3,6-Trimethylphenyl)but-1,3-diene_RT7	INCHIKEY:CBIAGJZZVUQDOC-VOTSOKGWSA-N	C 13H 16	172.1	16.77	0.28
psi-Taraxasteryl acetate_RT9	5.973997	5.460387	5.458965	5.361165	5.24389	5.271913			5.541903	5.141554				5.581028	6.004818		5.704275	6.685269	5.796541	5.835582	5.719678	6.021523	6.396114		psi-Taraxasteryl acetate_RT9	HMDB:HMDB35806	C 32H 52O 2	468.4	20.73	0.36
6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside	7.043422	6.822087	6.843549	6.827851		7.731453		4.459787		6.690601	5.125684	5.257777	7.082314	7.628058	7.076395		7.510171	7.273818			4.541531		5.289653	5.382094	6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside	INCHIKEY:HFACBAJBHOSYOZ-YXGZRXAKSA-N	C 27H 28O 10	512.2	6.71	0.01
7,8-Dimethoxycoumarin_RT6							7.671357	8.055414				7.844507							7.991447	7.96066	7.957213			7.181632	7,8-Dimethoxycoumarin_RT6	CASNO:2445-80-9	C 11H 10O 4	206.1	11.12	0
1H-Indole-3-carboxaldehyde_RT2	6.058943	6.442981	6.680005	6.770936	6.556273	6.784063	6.76766	6.90658	7.161065	7.537236	7.718858	6.994337	6.8636	7.08212	6.979261	7.485688	7.657046	7.633929	7.924195	6.30973	6.432885	7.998477	7.887371	7.636104	1H-Indole-3-carboxaldehyde_RT2	HMDB:HMDB29737	C 9H 7NO	145.1	10.42	0
Mayolene-16	8.007421	7.745202	7.578075	7.388228	7.354414	7.941644	6.261244	6.15768	6.902551	6.77984		5.146291	6.457527	6.104962	6.470349	7.816724	7.232782	7.597824	5.771637	7.301622	6.966659	5.804986	5.877011	5.920173	Mayolene-16	INCHIKEY:XHGMWSVXYAFIMA-IPBGHUMISA-N	C 34H 60O 4	532.4	10.54	0
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT15																	8.508924			8.244817			8.096123		3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT15	HMDB:HMDB33129	C 8H 8O 4	168	24.79	0.63
1-Isothiocyanato-7-(methylthio)heptane_RT5	8.346167					8.186382	8.375145	8.338186		8.337815	8.074667	8.459284	8.669102		8.636681		8.314993	8.310558		8.455219		8.4875		8.3582	1-Isothiocyanato-7-(methylthio)heptane_RT5	HMDB:HMDB38440	C 9H 17NS 2	203.1	18.7	0.73
PI(P-16:0/18:2(9Z,12Z))							7.268435		6.612356	6.371264		5.821644						8.08518	8.068247			7.80564	7.587631	7.435109	PI(P-16:0/18:2(9Z,12Z))	INCHIKEY:UTIZBYCHXHPJLY-NVWKLBBQSA-N	C 43H 79O 12P	818.5	14.29	0.08
Oxysporidinone_130003	7.776175	7.4879	7.888158	6.994754	7.807777	8.048819	5.152175	5.045822	7.518977	7.21295	5.091769	6.378143	6.894528	7.377341	7.091187	8.102347	7.484436	7.734003	7.050928	7.319096	7.25098	7.049578	7.025316	5.001167	Oxysporidinone_130003	INCHIKEY:CYNJYGDSSURTLH-CPNJWEJPSA-N	C 28H 43NO 6	489.3	11.93	0.06
Triethyl citrate_RT4			6.525033					6.647444		6.687818				6.809353					6.892346	7.092896	6.878395				Triethyl citrate_RT4	CASNO:77-93-0	C 12H 20O 7	276.1	10.65	0
CE(5:0)_RT1															6.938002										CE(5:0)_RT1	HMDB:HMDB03442	C 32H 54O 2	470.4	14.68	0.47
Piperochromenoic acid_RT4	6.402669			5.818821	5.509634	6.712473		7.799866	6.200238		7.764264	7.72851							8.077417	7.201352	6.54066	5.641946	7.801649	7.389522	Piperochromenoic acid_RT4	HMDB:HMDB40635	C 22H 28O 3	340.2	12.7	0.07
3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside_RT5		7.954516		7.941708	8.193613																				3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside_RT5	INCHIKEY:RVPRFBGAJPXOAQ-ACQXLXOTSA-N	C 29H 34O 16	638.2	14.03	0.08
Salaspermic acid_RT1	6.691699	6.450023	6.970829	7.733907	6.608955	6.799908	6.588037	7.069291	6.942334	6.645812	6.798188	6.846088	7.098929	6.727489	6.921084	7.019545			6.286437	6.765743	6.833483	6.612484	6.897191	5.255399	Salaspermic acid_RT1	INCHIKEY:ZXENWDWQTWYUGY-UUZWCOCASA-N	C 30H 48O 4	472.4	11.24	0.17
Halaminol A_RT1				8.337114																					Halaminol A_RT1	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	11.45	0.47
Decapropylene glycol		7.041872		8.008756				6.139852		6.945758	6.653584	7.151764		7.674135		7.09199	7.676228	6.653497	6.869467	8.042162	6.999423			6.448937	Decapropylene glycol	CASNO:29038-99-1	C 30H 62O 11	598.4	10.9	0.24
2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin_RT3	6.860414	6.66392	6.777905		6.9862	6.73928	7.335698	7.234708				7.098467	7.018174	6.657439	7.001867	6.446641		6.676979	7.328154	7.150966	6.989049		7.094798	7.230279	2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin_RT3	HMDB:HMDB41337	C 12H 23NO 9	325.1	9.56	0.46
Glu-Ala_RT1				6.824259		7.019056	6.58862	6.313579		6.256147	6.23797	5.683428	6.869895	7.097505	7.087837	6.91468	7.144975		6.810869		6.602785	6.605526	6.662598	5.969926	Glu-Ala_RT1	INCHIKEY:JZDHUJAFXGNDSB-UHFFFAOYSA-N	C 8H 14N 2O 5	218.1	0.99	0.17
9-OxoOTrE_RT2	8.426789		8.686335	8.300791								7.65867		8.682302	8.495011		8.714545	8.669186							9-OxoOTrE_RT2	CASNO:125559-74-2	C 18H 28O 3	292.2	7.25	0.11
DGTS 29:2_RT1														5.008154					5.526803	6.306355	6.518159	5.168546	5.370114		DGTS 29:2_RT1	INCHIKEY:STVNZRNAFDEVQE-CLYQBPOBSA-N	C 39H 71NO 7	665.5	13.86	0
Clusin	9.171447	6.295513	4.999255	5.087043	4.755045	5.2415																			Clusin	HMDB:HMDB29542	C 22H 26O 7	402.2	12.4	0.02
Chrysin 6-C-alpha-L-arabinopyranoside-8-C-glucoside_RT1	6.980759			7.127733	6.670203	6.966074							6.709986	6.712342	6.340733	6.543277	6.625212	6.119339							Chrysin 6-C-alpha-L-arabinopyranoside-8-C-glucoside_RT1	INCHIKEY:NZZNHGSHLAHPCG-ICQLDYLPSA-N	C 26H 28O 13	548.2	5.86	0
Schleichol 1_RT1			6.371835										7.18082		6.544799										Schleichol 1_RT1	HMDB:HMDB36253	C 30H 52O 2	444.4	14.76	0.07
Neomycin_RT1								6.899936										7.87864						7.28008	Neomycin_RT1	CASNO:119-04-0	C 23H 46N 6O 13	614.3	9.43	0.59
30:4(15Z,18Z,21Z,24Z)_RT2			6.755209				6.707435	6.948227	6.788477	6.794476	6.953345	4.602005	6.736053	6.893566	6.878944					6.542475	6.771006	6.864769	6.603543	5.713579	30:4(15Z,18Z,21Z,24Z)_RT2	INCHIKEY:OYFUVVSDGVEUMN-DOFZRALJSA-N	C 30H 52O 2	444.4	15.57	0.01
G1Cer 31:0		4.756663						6.13125	5.656618	5.766994		6.09687	6.744845	5.98105	6.381871		5.302728	4.407372	6.708017	6.096445	6.4319	6.405748	6.392083	6.306527	G1Cer 31:0	INCHIKEY:FHOUMPJOPVGYGC-WXYRJVHNNA-N	C 37H 73NO 8	659.5	17.65	0
Calicogorgin A	7.054103	6.886919	7.103252	6.918034	6.827379	6.829859	5.45686	5.45698	6.578714	5.803838			6.676406	7.172263	7.00307	7.416954	7.378567	6.991891	6.53413	6.602438	6.060473	6.163638	5.729792	5.094206	Calicogorgin A	INCHIKEY:XCZMLTPOPVHWAU-FQEVSTJZSA-N	C 23H 41NO 3	379.3	10.98	0
DG 35:6	6.027252	6.315917	6.522566		6.435702	6.831811		5.085483	6.536427				6.344516	7.086908	6.968103	7.056815	7.191936	6.838115		6.852196	7.284848	7.142387		6.50652	DG 35:6	INCHIKEY:MZVQEHGSUNFEAX-MITPTQKENA-N	C 38H 62O 5	598.5	15.9	0.09
Rifapentine_RT1	6.748726	6.77696		6.594276	6.996274	5.958508	8.131691	8.019337		7.256668	7.600352	7.429706			7.912109	6.840619		6.680396	7.382067	8.184737				7.745598	Rifapentine_RT1	HMDB:HMDB15332	C 47H 64N 4O 12	876.5	12.95	0.74
Ternatin_RT3	7.165809	7.364185	7.524112	7.250086	7.129083	7.143941		7.082286		7.250622	6.345914	6.591257	7.833236	7.76793	7.889231	6.986438	6.694617	7.081897	6.464954	6.976418	7.23852	7.380476	7.718982		Ternatin_RT3	HMDB:HMDB40991	C 37H 67N 7O 8	737.5	14.79	0.04
9S-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid_RT7															7.219138										9S-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid_RT7	CASNO:64265-94-7	C 18H 30O 4	310.2	9.81	0.47
(+/-)-3-(Methylthio)heptanal_RT3	5.499662	5.55345	6.026881	5.801466	6.586432	5.890663	6.433679	7.016574	6.40072	6.845899	7.153884	7.067656	6.486462	6.329585	5.97094	5.766891	6.34291	6.559744	6.639782	6.483284	6.556169	6.579596	6.526901	6.836933	(+/-)-3-(Methylthio)heptanal_RT3	HMDB:HMDB32426	C 8H 16OS	160.1	9.29	0
2,6-Dimethyl-5-heptenal propyleneglycol acetal_RT11							9.22396		9.103543			9.145071									9.437299				2,6-Dimethyl-5-heptenal propyleneglycol acetal_RT11	HMDB:HMDB32235	C 12H 22O 2	198.2	26.37	0.37
DG 38:12_RT1													5.074773	6.576703	5.482771	6.432511	6.36926	6.623906							DG 38:12_RT1	INCHIKEY:CURNETLRHXXTLM-QZGCCNJUNA-N	C 41H 56O 5	628.4	12.67	0
PS(P-16:0/15:1(9Z))	6.083091		6.461094				5.559015						6.788207		6.347051										PS(P-16:0/15:1(9Z))	INCHIKEY:HSCLFXODZOKNBN-KTLOCNBJSA-N	C 37H 70NO 9P	703.5	14.15	0.03
3,7,23-Trioxo-5beta-cholan-24-oic Acid_RT2	6.946125		7.050435	6.636499	7.104565	7.21601										6.902471		6.763439							3,7,23-Trioxo-5beta-cholan-24-oic Acid_RT2	INCHIKEY:YRDDZRGJIYRFQD-OWRWMAFVSA-N	C 24H 34O 5	402.2	15.62	0
PE(18:1(11Z)/18:3(9Z,12Z,15Z))_RT3											7.499265														PE(18:1(11Z)/18:3(9Z,12Z,15Z))_RT3	HMDB:HMDB09029	C 41H 74NO 8P	739.5	16.2	0.47
DG(14:0/17:1(9Z)/0:0)[iso2]	7.24206	6.828778	7.362483		7.249254	7.062194	6.578326	6.704394	7.494484		6.690526	6.753417	6.001209	7.371428	7.124123	6.966682	7.580392	7.188365	7.119768	7.030904	6.749313	6.929554	6.857087	6.737302	DG(14:0/17:1(9Z)/0:0)[iso2]	INCHIKEY:CWJDHJXDPBOJNU-WKBUOZHXSA-N	C 34H 64O 5	552.5	10.96	0.57
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT3							6.838598	6.734291	6.744934	6.918167	7.238131	6.835714			6.626015				7.590131	6.884418	6.929599				(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT3	HMDB:HMDB33091	C 9H 12O 5	200.1	7.31	0
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT7			8.110923		8.22146										8.044538										3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT7	INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N	C 13H 20	176.2	22.67	0.65
Ganoderal A_RT2						6.441117			6.610631	5.993223			6.897195	6.47085	6.520975		6.223552								Ganoderal A_RT2	HMDB:HMDB35983	C 30H 44O 2	436.3	12.69	0.02
6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT2									7.149285	6.667113				6.796765	6.766291		6.971649	6.767298					6.640438		6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT2	INCHIKEY:XVFSRVJYTDFHHZ-GCMZYXHCSA-N	C 13H 22	178.2	15.67	0.4
5-trans U-44069_RT1	8.455606		7.087522		8.266273				7.265728				7.980367	8.298086	8.221635				7.687641			8.206566			5-trans U-44069_RT1	CASNO:330796-57-1	C 21H 34O 4	350.2	9.83	0.14
5,7-Dihydroxy-4H-1-benzopyran-4-one_RT1			5.608564	5.190831	5.125083		8.832955	6.822332	6.483356	6.571869	8.017477	8.730758	5.840259				5.128294		8.903018	8.945503	6.655317	5.218928	5.7185	6.247058	5,7-Dihydroxy-4H-1-benzopyran-4-one_RT1	HMDB:HMDB32950	C 9H 6O 4	178	2.75	0
5-(2-hydroxyethyl)isolongifol-4-ene_RT4		6.968663	6.879349	7.106616	6.987867				6.869742						6.639531	6.968203	6.756002	7.091408			6.421028				5-(2-hydroxyethyl)isolongifol-4-ene_RT4	INCHIKEY:FGNGZCVKAOROFW-PYCCJBKGSA-N	C 17H 28O	248.2	10.64	0.05
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]_RT1	6.535469	7.606363	6.634365	7.587246	7.071874	7.564769	7.323207	7.277554	7.505459	7.858887	6.555815	6.617998	7.675879	7.657768	6.970577	6.895697	7.314914	7.1895	7.458237	7.487558	7.65978	7.317598	7.252356	7.086578	4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]_RT1	HMDB:HMDB39314	C 30H 30O 15	630.2	9	0.51
Vedelianin							6.287606		7.186018	6.237577			6.790411		7.097979				5.641821	7.049389	7.054138	6.682469	6.382753		Vedelianin	INCHIKEY:OYMAGMAEFPAAGU-BQYQJAHWSA-N	C 29H 36O 6	480.3	14.24	0.11
PC 34:3_RT3				7.999056			8.129679		7.761069											8.939607		8.554461	8.449729		PC 34:3_RT3	INCHIKEY:KBHCBANQRIOXLD-DLWCYHBCNA-N	C 42H 78NO 8P	755.5	16.21	0.3
4-Methoxyestrone_RT1		7.082379		6.777477	6.740857	7.032714	7.11346	8.178969	7.437605	7.238374	7.545095	8.015944		7.209568	6.767317	7.095702	7.527113	7.424392	7.545529	8.796452	7.033614		7.582771	7.74121	4-Methoxyestrone_RT1	HMDB:HMDB60088	C 19H 24O 3	300.2	12.92	0.12
Santene_RT10						8.545759	8.744923	8.786283	8.636084		8.484036	8.572092	8.495888				8.762438	8.755136			8.872245	8.822679	8.734297	8.6981	Santene_RT10	HMDB:HMDB38140	C 9H 14	122.1	25.91	0.05
Androstanedione_RT2																				6.586977					Androstanedione_RT2	HMDB:HMDB00899	C 19H 28O 2	288.2	11.34	0.47
1-(1-Propenylthio)propyl propyl disulfide_RT11						8.401937		8.758324				8.573751				8.607148									1-(1-Propenylthio)propyl propyl disulfide_RT11	HMDB:HMDB33041	C 9H 18S 3	222.1	27.23	0.74
Arginyl-Gamma-glutamate_RT1	7.593647	7.990626	7.358437	7.473982	7.546223	7.813953	7.640697	8.003249	7.470451	8.168071	8.083423	8.212503	7.520822	7.856648	7.89597	7.972707	7.691295	7.528097	8.16591	8.118207	7.998242	7.979607	7.72297	8.077239	Arginyl-Gamma-glutamate_RT1	HMDB:HMDB28723	C 11H 22N 6O 4	302.2	14.38	0.04
Eriobofuran_RT4								6.057999		5.366468			6.212151		6.097622				4.831338	7.644587	4.624247		5.000632		Eriobofuran_RT4	HMDB:HMDB41016	C 14H 12O 4	244.1	10.56	0.3
Acetylvalerenolic acid_RT5							7.858908	7.803516		7.495312		7.390729	7.349746				7.196915			8.007654	7.580839	7.962733	7.744423	7.815758	Acetylvalerenolic acid_RT5	HMDB:HMDB35687	C 17H 24O 4	292.2	26.27	0.02
DG 28:5_RT2	6.143968	5.246069	5.650634		7.125627	6.026783	6.452317								6.458357	8.061291	7.431514	7.752419	5.317492						DG 28:5_RT2	INCHIKEY:DISROOGLKNWXNO-XJXRQVMYNA-N	C 31H 50O 5	502.4	11.37	0
4,6-Dimethyl-2E,4E,6E-nonatriene_RT5			6.582444												6.367636	6.712672									4,6-Dimethyl-2E,4E,6E-nonatriene_RT5	INCHIKEY:TZSBLOZYIXZKCN-MROCENOWSA-N	C 11H 18	150.1	14.28	0.64
Glu(pyro_glu)-Val-Phe_RT1	5.951527	5.536249	5.506194	5.556062	5.898709	5.667695				5.351772				5.735388	5.431472		6.487892	6.269579		5.20792	5.92877				Glu(pyro_glu)-Val-Phe_RT1	INCHIKEY:CAXOJYGFSBZXGP-UHFFFAOYSA-N	C 19H 25N 3O 5	375.2	5.53	0.06
Tryptophol [xylosyl-(1->6)-glucoside]	7.183008	6.859807	7.50748	6.734818	7.317659	6.82094	7.46525	7.261119	7.665503	7.287997	7.459446	7.386766	6.770434	7.226223	6.447691	5.539821	6.551075	5.44403	7.200962	7.335419	7.368449	6.761898		6.995914	Tryptophol [xylosyl-(1->6)-glucoside]	HMDB:HMDB40825	C 21H 29NO 10	455.2	7.62	0.01
Linderic acid_RT12								9.303553		9.311692												9.361069			Linderic acid_RT12	INCHIKEY:GCORITRBZMICMI-CMDGGOBGSA-N	C 12H 22O 2	198.2	26.54	0.66
Isoplatanin_RT6								7.585687						6.856207			7.031824								Isoplatanin_RT6	INCHIKEY:RQBAJFCXGFVZFU-UHFFFAOYSA-N	C 16H 12O 6	300.1	8.46	0.6
MLS001158491-01!(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-phenylpropanoic acid_RT1	6.983592	6.75127	7.292013	6.95995	6.695874	6.922263	6.930727	6.950933	6.782666	6.883864	6.911944			7.126324	7.144636	6.718524		6.647999	7.023149	6.830487	6.846184	6.984148	6.544242	6.506068	MLS001158491-01!(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-phenylpropanoic acid_RT1	INCHIKEY:FGSUFNFKVIVYCH-FQEVSTJZSA-N	C 25H 29N 5O 4	463.2	9.69	0.57
SR 49498	6.985513	6.738935	7.248684	6.553767	6.541656	6.451157		5.520977	6.478966				7.14301	7.240302	7.202764	7.248199	6.566263	6.370139							SR 49498	HMDB:HMDB13845	C 25H 30N 6O 2	446.2	10.81	0
Physalin E_RT2	6.25332	5.48528	5.202915	6.160784	6.718699	6.478373	6.95717	7.005478	6.056806		7.095054		6.520506	6.804944	6.860866	6.403909	6.627172	6.230701	6.761534	7.062904	7.208772	6.847364	6.883981	5.98036	Physalin E_RT2	HMDB:HMDB34330	C 28H 32O 11	544.2	8.79	0.08
(7'R)-(+)-Lyoniresinol 9'-glucoside_RT3			7.673741					8.100689				7.878884	7.72536	7.28941					7.984645						(7'R)-(+)-Lyoniresinol 9'-glucoside_RT3	HMDB:HMDB38922	C 28H 38O 13	582.2	8.68	0.81
Malvidin 3-glucoside-5-(2''-sulfatoglucoside)	6.252806	6.343492	6.603628	6.483509	6.59268	6.218916							6.184773	6.568103	6.74897	5.938479	5.812949	6.181194							Malvidin 3-glucoside-5-(2''-sulfatoglucoside)	INCHIKEY:WIVYCQCHGSRGGN-MJJRMLCHSA-O	C 29H 35O 20S	735.1	8.33	0
13-Hydroxy-5'-O-methylmelledonal_RT3	5.541915	6.583484	5.857497	5.962345	5.80313	5.893105	6.379025	6.557919	7.230029	7.252842	6.602924	6.553902	6.075814	7.262879	7.163841	5.591109	5.773947	5.558046	7.069866	6.331853	6.493311	6.346441	6.166214	5.697099	13-Hydroxy-5'-O-methylmelledonal_RT3	HMDB:HMDB35864	C 24H 30O 9	462.2	10.19	0.01
R-138727	6.961661	6.76599	6.832441	7.065113	6.812321	6.688234	6.835566	6.706004	6.70409	6.640115	6.17596	5.720651	6.396183	6.571098	6.841425	6.90359	6.549588	6.444818	6.871051	6.583239	6.251439				R-138727	HMDB:HMDB14258	C 18H 20FNO 3S	349.1	7.68	0
Caffeic acid 3-sulfate_RT1	6.914071	7.184674	7.514924	7.108397	7.268481	7.315734	7.188012	7.710196	6.931095	7.094126	7.287797	6.926543	7.853587	7.892047	7.594531	7.669088	7.825775	7.796659	7.783396	8.219077	8.07668	7.519557	7.84786	7.861056	Caffeic acid 3-sulfate_RT1	HMDB:HMDB41706	C 9H 8O 7S	260	1.34	0
PI(P-16:0/18:0)_RT1	5.894333	6.640949	6.659935	6.496628	6.971135	5.960688							6.747325	6.452871	6.999953	6.234142		4.941445	6.525869	4.942191	6.094269	5.2233			PI(P-16:0/18:0)_RT1	INCHIKEY:STFKRHBCCCOTHI-RESMRMSNSA-N	C 43H 83O 12P	822.6	15.22	0
12R-HOME(13Z)_RT8														7.186705	7.185016										12R-HOME(13Z)_RT8	INCHIKEY:SOMSSWWRWUAFKK-IFCKCIONSA-N	C 18H 34O 3	298.3	12.81	0.01
Lauroyl diethanolamide_RT1	7.29168		7.090924		7.032465									7.116342	7.100059	7.194722	7.138221								Lauroyl diethanolamide_RT1	HMDB:HMDB32358	C 16H 33NO 3	287.2	9.64	0.1
8-oxo-9,11-octadecadiynoic acid_RT4	7.506056	7.279639	7.530022	7.984057	7.339807	7.417495			6.790992	6.869786	6.717387	6.64597	7.505436	7.405149	7.529352	7.516661	7.577525	7.598657	7.260347	7.017128	7.099191	6.523855			8-oxo-9,11-octadecadiynoic acid_RT4	INCHIKEY:MNEYSZJSCYXZQM-UHFFFAOYSA-N	C 18H 26O 3	290.2	10.55	0
N-Hexadecanoyl-L-homoserine lactone_RT9															5.749291				5.92518				7.27777	6.206926	N-Hexadecanoyl-L-homoserine lactone_RT9	CASNO:87206-01-7	C 20H 37NO 3	339.3	14.36	0.09
(+/-)-Dihydrofarnesol_RT1		6.602275	6.705723		6.521828					6.80422				6.761637		6.694678			6.941484		6.876565				(+/-)-Dihydrofarnesol_RT1	HMDB:HMDB32218	C 15H 28O	224.2	0.57	0.45
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid_RT2							6.739592	6.725935	6.403665	6.404581	6.923841	6.222929			5.40258	6.000898	6.387974	6.2896	7.094387	6.074761	4.446492	7.050925	6.926052	6.685298	(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid_RT2	HMDB:HMDB34911	C 11H 10N 2O 3	218.1	6.58	0
PI(P-18:0/15:1(9Z))_RT2			6.778214	5.655804				5.289089		5.662539		4.9203	7.544692	6.857658	7.233947				6.224135				5.230464	4.911473	PI(P-18:0/15:1(9Z))_RT2	INCHIKEY:QATUVPMWMIROTK-GXHRLMPHSA-N	C 42H 79O 12P	806.5	16.1	0.01
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT6								8.117173																	3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT6	INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N	C 13H 20	176.2	21.93	0.47
2-Ethylsuberic acid_RT9	7.478576	7.609098	7.561388	7.571126	7.78095	6.829727	7.108824	7.969779	7.389813	7.301143	7.559697	7.821702	7.699645		7.358898	8.142472	6.858468		8.301104						2-Ethylsuberic acid_RT9	HMDB:HMDB59708	C 10H 18O 4	202.1	15.64	0.44
Octadecyl acetate_RT5																				7.13186					Octadecyl acetate_RT5	INCHIKEY:OIZXRZCQJDXPFO-UHFFFAOYSA-N	C 20H 40O 2	312.3	23.78	0.47
8,11-Eicosadiynoic acid_RT4											6.486781							4.950961							8,11-Eicosadiynoic acid_RT4	CASNO:82073-91-4	C 20H 32O 2	304.2	14.44	0.49
Iridodial glucoside tetraacetate_RT1							6.906099												6.868194						Iridodial glucoside tetraacetate_RT1	INCHIKEY:WRILMBKQMSIVJG-CUBFQIDASA-N	C 24H 34O 11	498.2	7.76	0.56
Oleoyl 3-carbacyclic phosphatidic acid_RT1								5.820813												6.690654	5.414058				Oleoyl 3-carbacyclic phosphatidic acid_RT1	CASNO:476310-24-4	C 22H 41O 5P	416.3	9.79	0.27
Cluster of Gancaonin F_RT7												8.183389										7.213181	7.177292		Cluster of Gancaonin F_RT7	INCHIKEY:YURHIASRSSMERJ-UHFFFAOYSA-N	C 21H 16O 6	364.1	11.8	0.44
Gancaonin F_RT7												8.183389										7.213181	7.177292		Gancaonin F_RT7	INCHIKEY:YURHIASRSSMERJ-UHFFFAOYSA-N	C 21H 16O 6	364.1	11.8	0.44
Sulfometuron-methyl_RT5												8.183389													Sulfometuron-methyl_RT5	CASNO:74222-97-2	C 15H 16N 4O 5S	364.1	11.68	0.47
(Z)-5-Dodecenyl (Z)-5-dodecenoate_RT2							5.727005	6.441307	5.793852	5.110431									5.947237	6.219249	5.47221	6.124011	6.576503	6.495626	(Z)-5-Dodecenyl (Z)-5-dodecenoate_RT2	INCHIKEY:QDYCXCCNDHIUHQ-VMNXYWKNSA-N	C 24H 44O 2	364.3	13.04	0
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2	6.821379	7.358714												6.846279	6.799978										1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2	CASNO:1176284-35-7	C 26H 45O 9P	532.3	11.14	0.07
Dibutyl adipate_RT2	8.576077	8.045273	7.488938	8.661064	7.31652	7.811377	7.223466	7.081346	7.347372		6.511059			8.080054	7.411731	7.558288	8.507191				7.289595		7.005636	7.239952	Dibutyl adipate_RT2	CASNO:105-99-7	C 14H 26O 4	258.2	9.53	0.07
Anandamide (18:2, n-6)_RT4	5.539657	6.542133	6.100225	6.878658	6.638999		6.227484	6.643694	6.121231	4.910129			6.912705	6.237566	6.661403	6.229648	5.865123	6.595893	6.313982	6.097157	6.197665	6.013038	6.594883	5.897829	Anandamide (18:2, n-6)_RT4	INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N	C 20H 37NO 2	323.3	11.94	0.02
4E,9Z-Tetradecadienyl acetate_RT7				7.845587	7.709343		7.734701			7.979523	7.941113		6.680977							8.183043		6.639723	7.33626		4E,9Z-Tetradecadienyl acetate_RT7	INCHIKEY:FYDXSFXOPXYAPT-BIXBEFAMSA-N	C 16H 28O 2	252.2	10.88	0.39
Prunin 6''-O-gallate	7.205791	7.087692	7.118225	7.007858	7.191892	7.269398	5.340089		5.297733	4.995486			7.539612	7.810318	7.607223	6.991009	7.393992	7.345204	6.123257	6.562039	5.099813	4.632256	4.580879		Prunin 6''-O-gallate	INCHIKEY:UNTKZTADYPALEE-PLPDGQQBSA-N	C 28H 26O 14	586.1	5.92	0
PI(P-16:0/17:1(9Z))_RT1		6.570302	6.583	7.034235	6.883386	6.604474	4.977196	5.983997					7.155261	6.830019	6.401634	6.704269	5.363315	6.268692	6.519704	6.35096	6.250269	6.142908	5.970423	5.623807	PI(P-16:0/17:1(9Z))_RT1	INCHIKEY:SRLWDHPOJMTMOT-FPCWXDBSSA-N	C 42H 79O 12P	806.5	14.32	0
10E,12Z-Hexadecadienal_RT2												6.921802											7.183018		10E,12Z-Hexadecadienal_RT2	INCHIKEY:OSFASEAZCNYZBW-SCFJQAPRSA-N	C 16H 28O	236.2	9.2	0.54
Procyanidin C1_RT4			6.781592						6.184252																Procyanidin C1_RT4	CASNO:37064-30-5	C 45H 38O 18	866.2	9.58	0.52
Cluster of Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine_RT11	7.751945	7.554887	7.576396			7.208198			7.807428				6.953824	7.66481							7.878112	6.723774			Cluster of Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine_RT11	HMDB:HMDB40334	C 9H 19NS 2	205.1	20.73	0.13
Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine_RT11	7.751945	7.554887	7.576396			7.208198			7.807428				6.953824	7.66481							7.878112	6.723774			Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine_RT11	HMDB:HMDB40334	C 9H 19NS 2	205.1	20.73	0.13
S-Methyl-L-thiocitrulline_RT4																						6.723774			S-Methyl-L-thiocitrulline_RT4	CASNO:209589-59-3	C 7H 15N 3O 2S	205.1	20.72	0.47
Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside_RT2	7.242701	6.591259	6.784899	7.324247	7.055741	7.046699							6.743192	7.267313	7.235053	6.879528	7.039339	7.059327							Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside_RT2	INCHIKEY:WQDPFLCPSSBWSG-IKQUNALSSA-N	C 35H 34O 16	710.2	9.6	0
fumarylacetic acid_RT4																			7.068543		6.738318			6.948206	fumarylacetic acid_RT4	INCHIKEY:SOXXPQLIZIPMIZ-OWOJBTEDSA-N	C 6H 6O 5	158	9.85	0.16
13-Nor-6-eremophilene-8,11-dione_RT6	8.121563	8.710118		9.014975		8.754793				8.970268			8.783895		8.950053		9.040108	9.015992							13-Nor-6-eremophilene-8,11-dione_RT6	HMDB:HMDB37606	C 14H 20O 2	220.1	10.55	0.24
Cluster of Demethyltorosaflavone C_RT1	7.629633	7.412135	7.88589	7.23798	7.373998	7.543208	6.385573	7.20944	6.866357	6.719002		6.413925	6.203438		6.235414	6.443145	7.518937	7.493234	5.535524	7.215374	6.945148	4.992324	6.206688	5.249343	Cluster of Demethyltorosaflavone C_RT1	INCHIKEY:VILOWVUOQBNWPP-UHFFFAOYSA-N	C 21H 14O 8	394.1	1.14	0.01
Demethyltorosaflavone C_RT1	7.629633	7.412135	7.88589	7.23798	7.373998	7.543208	6.385573	7.20944	6.866357	6.719002		6.413925	6.203438		6.235414	6.443145	7.518937	7.493234	5.535524	7.215374	6.945148	4.992324	6.206688	5.249343	Demethyltorosaflavone C_RT1	INCHIKEY:VILOWVUOQBNWPP-UHFFFAOYSA-N	C 21H 14O 8	394.1	1.14	0.01
Diflufenican_RT1		6.078128	6.761359	6.953815	6.958091		5.472014	5.482545		4.985029		5.268651	6.203438		6.230627		5.498355		4.95412	6.010121		4.992324	5.356048	5.249343	Diflufenican_RT1	CASNO:83164-33-4	C 19H 11F 5N 2O 2	394.1	1.17	0.47
DG 38:12_RT2												4.919505		4.606355		4.994662				5.635006	5.043086	6.345183	6.733076	5.826434	DG 38:12_RT2	INCHIKEY:CURNETLRHXXTLM-QZGCCNJUNA-N	C 41H 56O 5	628.4	13.6	0
5,6-dihydro-6-hydroxy-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-Pyridinone	6.994997	6.802345	6.80865	7.117878	6.79543	6.655784	7.029826	6.808712	6.793661	6.563283	6.359066	6.497362	6.442875	6.550896	6.890761	7.291451	6.569107	6.498945	6.917401	6.738171	6.660154				5,6-dihydro-6-hydroxy-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-Pyridinone	INCHIKEY:SDVHSXZSEQRFSU-BQYQJAHWSA-N	C 17H 19NO 6	333.1	7.67	0
N-heptanoyl-homoserine lactone_RT3										6.716323					6.392995		6.697828								N-heptanoyl-homoserine lactone_RT3	INCHIKEY:FTMZLSDESAOPSZ-VIFPVBQESA-N	C 11H 19NO 3	213.1	11.51	0.64
5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene_RT2		7.393137	7.032538		7.167811							7.145146								7.03057			7.341689		5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene_RT2	INCHIKEY:YPHOOIUBOFURLM-FHIIZRLJSA-N	C 18H 30	246.2	16.37	0.59
PA(20:3(8Z,11Z,14Z)/17:2(9Z,12Z))_RT2	5.699939	6.375658	5.027041					5.544873						4.219368					7.438986	6.384089	5.817512				PA(20:3(8Z,11Z,14Z)/17:2(9Z,12Z))_RT2	INCHIKEY:ASGGMIJXHGHCQO-UQYNEALKSA-N	C 40H 69O 8P	708.5	15.27	0
Tetradecyl isobutyrate_RT7	8.900013	9.042376	9.073804	9.065559	9.086168	8.769926	9.137533		9.015881		8.904378		8.955548	8.830873	8.955792	8.994885	9.144843	9.079677	9.225988	9.260401	9.2632	9.195467	9.117316	9.094649	Tetradecyl isobutyrate_RT7	INCHIKEY:CFSDKUROIWNCSH-UHFFFAOYSA-N	C 18H 36O 2	284.3	18.59	0.02
PS(22:2(13Z,16Z)/12:0)	7.312254	7.462129	7.833602	7.445279	7.40978	7.447965							8.326721	8.08948	8.176899	7.519971	6.844972	7.064587	6.731811						PS(22:2(13Z,16Z)/12:0)	INCHIKEY:NOXPDQGPUMVENL-KXVCYRQLSA-N	C 40H 74NO 10P	759.5	14.07	0
alpha-Cyclocitral_RT9						8.937116					9.440967	9.027733				9.066076									alpha-Cyclocitral_RT9	HMDB:HMDB35706	C 10H 16O	152.1	27.11	0.14
SQDG 38:9_RT1	6.908014		7.193335	6.999497	6.961343	6.961166							7.488365	7.295596	7.562773	6.645934	6.998694		5.842391	6.438492	6.623516	6.111565			SQDG 38:9_RT1	INCHIKEY:CHOUOTDDXUXPML-IARQLTJMSA-N	C 47H 72O 12S	860.5	13.57	0
(-)-Epicatechin 3'-O-glucuronide_RT4	6.913035		6.682627	7.053268	7.324103	6.509241							5.555553	5.982392	6.782447		5.219958								(-)-Epicatechin 3'-O-glucuronide_RT4	HMDB:HMDB41728	C 21H 22O 12	466.1	7.08	0
Violanone_RT3														7.615778						7.589997					Violanone_RT3	HMDB:HMDB41790	C 17H 16O 6	316.1	8.95	0.56
Quercetol B_RT1	6.496505	6.034901		5.474476			5.655731	5.489342	6.844041	7.175218	6.401003	6.991573	7.147744	7.432367	6.657546	7.00602	7.290621	7.027062	6.898487	6.522514	6.969505	6.93412	6.671935	7.454085	Quercetol B_RT1	INCHIKEY:QYAYIWOQUZDATC-AZUAARDMSA-N	C 23H 28O 4	368.2	7.62	0
PE-Cer(d14:1(4E)/20:1(11Z)(2OH))_RT2							7.18401	7.119698	5.36548										5.767646	6.364735			6.757991		PE-Cer(d14:1(4E)/20:1(11Z)(2OH))_RT2	INCHIKEY:ZCWNTNVYFSYJEH-OUYVCJBSSA-N	C 36H 71N 2O 7P	674.5	15.31	0.04
Glycopyrrolate_RT2	6.344715	6.280079	6.076652	6.635185	6.577192		6.68189	6.387738	6.896504	6.137446	5.05328	6.367347	6.39226	5.441306	6.312916	5.993828	6.471126	6.777398	6.18075	6.748013	6.758262	6.823535	6.649909	6.465949	Glycopyrrolate_RT2	HMDB:HMDB15121	C 19H 28NO 3	318.2	11.01	0.45
Juvocimene 2_RT1	6.72925		6.901716	6.759117	6.71274								7.53879	6.943054	7.184141	7.364132	7.085549	6.949614							Juvocimene 2_RT1	HMDB:HMDB40644	C 20H 26O 2	298.2	11.7	0
3 Hydroxycoumarin_RT8															7.727237										3 Hydroxycoumarin_RT8	HMDB:HMDB02149	C 9H 6O 3	162	26.76	0.47
Ferimzone_RT1	7.353444	7.115566		7.291182	7.228455						7.109449	7.078959			7.51543					7.455188			8.519341		Ferimzone_RT1	CASNO:89269-64-7	C 15H 18N 4	254.2	7.05	0.79
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]							6.274256	5.957796	5.547071			5.391671							6.551645	5.705285					(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]	HMDB:HMDB40669	C 38H 52O 21	844.3	7.92	0.01
PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT3	9.768813	8.52595	8.361517	8.663192	8.620169	8.554808	8.392102	8.369032	8.19787	8.234629			9.369128	8.303496	8.253546	8.143058	9.834405	8.317301	8.714362	8.414053	8.233038	8.040322	8.108615		PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT3	INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N	C 27H 45O 12P	592.3	12.42	0.23
8E,10E-octadecadienoic acid_RT8	8.067607	7.982825																							8E,10E-octadecadienoic acid_RT8	INCHIKEY:QJKCKUNKNNYJNS-BNFZFUHLSA-N	C 18H 32O 2	280.2	14.27	0.01
Resorcinol_RT4					6.864235							7.127337		6.82403					8.359141		8.371231				Resorcinol_RT4	CASNO:108-46-3	C 6H 6O 2	110	12.1	0.03
20S-Hydroxycholestane-3,16-dione_RT3							6.840269						6.826273		6.828048		5.54533								20S-Hydroxycholestane-3,16-dione_RT3	INCHIKEY:RJXRRUHNMZQRFL-LVXDJYSUSA-N	C 27H 44O 3	416.3	11.77	0.1
Diethyl phthalate_RT8							9.292912					9.211353													Diethyl phthalate_RT8	CASNO:84-66-2	C 12H 14O 4	222.1	25.15	0.56
DGDG 36:4	6.919893			6.431051	6.053527	5.221734	5.390731	6.572425		6.366299				6.880419	6.583085	5.187103	6.937749		6.985314	7.465062	6.884853	7.481667	7.578726	7.028762	DGDG 36:4	INCHIKEY:UWDODGNIGVIPEC-YNRJNQMHSA-N	C 51H 88O 15	940.6	16.47	0.08
5-Methylfuran-2-carboxylic acid_RT9	8.480124		8.652107	8.467486	8.550812	8.410113				8.948532	8.703793	8.840662	8.290933	8.373595	8.493275	8.620151	8.717833	8.651157		8.841916	8.838793		8.729399	8.737582	5-Methylfuran-2-carboxylic acid_RT9	HMDB:HMDB59735	C 6H 6O 3	126	22.07	0.06
Flavin Mononucleotide_RT1											7.088606									6.421186		6.826499	6.876652	6.730149	Flavin Mononucleotide_RT1	HMDB:HMDB01520	C 17H 21N 4O 9P	456.1	6.4	0.01
3beta-Hydroxy-5-cholestenal_RT1							6.323551	7.295672	5.833539	5.931622	5.874709	6.391879	5.53992	5.802715	6.039599				4.8459	7.018694		5.681172	6.277625	5.264856	3beta-Hydroxy-5-cholestenal_RT1	HMDB:HMDB60131	C 27H 44O 2	400.3	13.64	0
Rebaudioside C			5.314394		5.40325		8.218049	8.358633	8.17872	7.693497	8.39687	8.13906	6.325963		5.763385		5.85625	6.054225	8.097995	7.676825	8.039015	8.140183	7.709702	7.852562	Rebaudioside C	HMDB:HMDB34947	C 44H 70O 22	950.4	9.04	0
Cys-Asn_RT3	8.848999	8.950715	8.992477	8.870189	8.93877	8.787974	9.194645	9.239733	9.088058	9.323435	8.969906	9.158202	8.796012	8.796295	8.865601	8.892847	9.056507	8.97577	9.132303	9.194654	9.198274	9.195533	9.139571	9.120547	Cys-Asn_RT3	INCHIKEY:AYKQJQVWUYEZNU-UHFFFAOYSA-N	C 7H 13N 3O 4S	235.1	13.83	0
MLS001074303-01!Eterobarb	6.84011	6.735285	6.619275	6.594872	6.500634	6.796135							6.265264	6.545496		5.916325	6.163394	6.531871							MLS001074303-01!Eterobarb	INCHIKEY:DACOQFZGGLCXMA-UHFFFAOYSA-N	C 16H 20N 2O 5	320.1	6.61	0
6-Hydroxy-4-methylcoumarin_RT5																							6.974537		6-Hydroxy-4-methylcoumarin_RT5	CASNO:2373-31-1	C 10H 8O 3	176	18.06	0.47
1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol_RT6	6.096344	6.312764	6.828948				7.016762		6.956559	7.418159	7.254744	7.340333	6.68301	6.048121	6.421772	5.617763		7.324169	6.776272	6.834709	7.210844	6.963257			1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol_RT6	INCHIKEY:LZGFBUOYACLMKX-HTPMONNOSA-N	C 32H 50O 3	482.4	16.55	0.04
Pristanoylglycine_RT1	6.786375	6.798615	5.862332	5.3485	5.494948	6.29388		5.075479	6.796029	4.4311		6.677817	6.270854	6.809544	6.873022	6.901294	7.112537	7.113554	6.707992	6.358734	6.164569	5.619717	6.330886	5.303794	Pristanoylglycine_RT1	HMDB:HMDB13303	C 21H 41NO 3	355.3	11.04	0.07
2,4,6-Triethyl-1,3,5-trithiane_RT12									8.603334	8.99285				8.47528	8.523312								8.713431		2,4,6-Triethyl-1,3,5-trithiane_RT12	HMDB:HMDB40262	C 9H 18S 3	222.1	28.9	0.63
PS(O-16:0/13:0)_RT2		7.212554	7.555974										7.115623	6.715513	6.847588										PS(O-16:0/13:0)_RT2	INCHIKEY:UJEVNPCKESBVQY-SAIUNTKASA-N	C 35H 70NO 9P	679.5	14.46	0.01
N-Acetylputrescine_RT1	6.879479	6.696117	7.109725	7.555285	7.460326	9.243231	6.746818	7.414096	6.681093	7.271426	7.180035	6.7394	9.401484	7.241466	7.662937	6.970493	7.237034	7.073575	7.458171	7.276294	7.243974	6.79908	7.364019	6.690343	N-Acetylputrescine_RT1	CASNO:5699-41-2	C 6H 14N 2O	130.1	6.79	0.09
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT1		5.892885	6.587744	6.118689	5.618288	5.922729	8.054966	8.245845	8.206844	7.491654	8.611726	8.003111	6.585967		5.500768	6.264538	6.345776	6.526629	7.878439	7.617414	7.796237	8.028363	7.830446	8.178619	(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT1	HMDB:HMDB40687	C 39H 62O 18	818.4	9.51	0
1,2-Dilinoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)_RT2	5.934124	6.295403		4.859138	6.148661	5.18853	6.429593	6.803944						6.935827		6.606146	4.199082	5.949177		6.462702	6.891123	6.798828	6.472631	4.706375	1,2-Dilinoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)_RT2	CASNO:774172-16-6	C 42H 75O 10P	770.5	15.07	0.6
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT1			5.218538				6.811209	6.656416	6.337568	6.294526	7.105107	6.472523							6.278409	8.040298	5.889835	4.75362	5.527965	6.108778	4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT1	HMDB:HMDB40692	C 15H 16O 7	308.1	2.77	0
Cyclopassifloic acid A_RT2							6.957803	7.461071	6.768833	7.395607	7.178553	7.502715				5.449909			7.366671	7.141259	6.999446	7.013881	6.942903	7.134226	Cyclopassifloic acid A_RT2	HMDB:HMDB35943	C 31H 52O 7	536.4	15.24	0
Diethofencarb	5.134348	5.975455	5.285244	6.181393	6.876263	6.356964	6.533035	6.486155	6.142155	6.88708	6.83496	7.02571	6.564289	6.233142	6.298236		6.328389	6.168084	7.11554	6.849103	6.532756	7.377673	7.114812	7.276811	Diethofencarb	CASNO:87130-20-9	C 14H 21NO 4	267.1	13.09	0
Vitamin D3 butyrate_RT2							6.949945																		Vitamin D3 butyrate_RT2	INCHIKEY:QUUDUVNKJWQDFG-BXWGOXEHSA-N	C 31H 50O 2	454.4	12	0.47
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside_RT2	7.271285	7.297106	7.090771	7.17412	7.305693		6.802393	6.853797	6.995238	7.165556	7.072331	6.742688	7.223023	7.549172	7.31889	6.633984	7.227025	7.342551	7.127268	6.814044	7.209845	6.83974	7.083076	6.82651	(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside_RT2	HMDB:HMDB41187	C 11H 20O 7	264.1	9.76	0.41
PI(13:0/14:1(9Z))_RT5							6.096931	6.43575	5.286947	6.227896	5.344316	6.876002							6.238322	6.085625	6.622653	6.335148	6.45194	6.699358	PI(13:0/14:1(9Z))_RT5	INCHIKEY:MSPBRDPIUVTMOT-XHXJZTKVSA-N	C 36H 67O 13P	738.4	11.35	0
Margaroyl-EA_RT2	6.665911	6.295389	6.466208	6.586419	5.40093		5.903885	6.562568	6.20097	6.755469	5.128754	6.656291	5.093962	6.754191	6.870314	6.640663	6.700064	6.486027	6.941689	6.913775	6.785766	6.767723	6.840385	6.615931	Margaroyl-EA_RT2	INCHIKEY:GCCFMSAXQJECNH-UHFFFAOYSA-N	C 19H 39NO 2	313.3	17.11	0.28
alpha-Tocopherol acetate_RT2																				6.992476					alpha-Tocopherol acetate_RT2	HMDB:HMDB34227	C 31H 52O 3	472.4	12.02	0.47
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide_RT3	6.646768	7.082113		6.716381																7.209039					NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide_RT3	INCHIKEY:PHCDULUANYZTRK-RMTFUQJTSA-N	C 13H 23NO 3	241.2	12.11	0.38
Heliannuol D_RT9										8.984538					8.746736		8.858351								Heliannuol D_RT9	HMDB:HMDB35137	C 15H 22O 3	250.2	26.75	0.65
Tetracosanedioic acid_RT10		7.962318	7.994232	8.025181	7.981987	7.649458	8.04783		7.901366	8.114138	7.69207	7.785698	7.559691	7.946911	8.040907		8.131425	8.119703	8.165829	8.239342	8.205562	8.202246	8.125376	8.029669	Tetracosanedioic acid_RT10	INCHIKEY:QXGVRGZJILVMDF-UHFFFAOYSA-N	C 24H 46O 4	398.3	25.08	0.53
PA(22:4(7Z,10Z,13Z,16Z)/19:1(9Z))_RT2					5.094743		6.021515	6.423263							6.473992				6.917834	6.334184	6.784379	5.294514	5.891554		PA(22:4(7Z,10Z,13Z,16Z)/19:1(9Z))_RT2	INCHIKEY:KGNLLMZIPIQVPO-OXUIEVQWSA-N	C 44H 77O 8P	764.5	15.12	0
Matsutakic acid A_RT5	7.573083	8.734291							8.051758			7.740314					8.132245			7.890298		8.569659			Matsutakic acid A_RT5	HMDB:HMDB36715	C 10H 16O 4	200.1	11.04	0.79
Cluster of PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))	6.024552	6.911167	6.801794	8.098192	6.632843	5.981962	7.878889	7.954131	7.582885	7.341876	6.611777	6.922166	6.033809	5.768194	6.04647	7.93457	7.715194	6.239437	8.985289	8.812206	8.924589	8.819794	8.491858	8.05653	Cluster of PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))	HMDB:HMDB08741	C 50H 78NO 8P	851.5	14.16	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))	6.024552	6.911167	6.801794	8.098192	6.632843	5.981962	7.878889	7.954131	7.582885	7.341876	6.611777	6.922166	6.033809	5.768194	6.04647	7.93457	7.715194	6.239437	8.985289	8.689528	8.924589	8.819794	8.491858	8.05653	PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))	HMDB:HMDB08741	C 50H 78NO 8P	851.5	14.16	0
PS(20:5(5Z,8Z,11Z,14Z,17Z)/21:0)				8.098192			7.878889	7.946639	7.579396	7.340273	6.611777	6.922166				7.926444	7.704912		8.985289	8.812206	8.924589	8.819794	8.491858	8.05653	PS(20:5(5Z,8Z,11Z,14Z,17Z)/21:0)	INCHIKEY:SNRDUJXYZXCJSU-BIMFOYNESA-N	C 47H 82NO 10P	851.6	14.11	0
L-Leucine, N-pivaloyl_RT6		5.863653	5.419658	6.070262	5.789137	7.191129	5.766477	5.388067	7.121689	5.686774			5.580224				6.522949	6.442774	7.433572	7.925439	5.726347	6.034664	5.627039	6.006423	L-Leucine, N-pivaloyl_RT6	CASNO:33019-84-0	C 11H 21NO 3	215.2	14.94	0.08
PI(15:1(9Z)/12:0)_RT6		5.928218	6.607667		6.510027		7.8404	8.011254	7.507527	7.588801	7.661455	7.773875	5.580256			6.597681	6.712904	6.755696	7.705486	7.810179	8.186639	8.132812	7.965619	7.641085	PI(15:1(9Z)/12:0)_RT6	INCHIKEY:QFPGRFLOJIHPTP-HWANLORKSA-N	C 36H 67O 13P	738.4	12.8	0
Pentylbenzene_RT1						7.968155							7.794419					8.232635							Pentylbenzene_RT1	HMDB:HMDB59834	C 11H 16	148.1	7.22	0.63
MGDG 39:10	5.465316	7.261249	7.172408	7.403584	7.594682	7.652757	4.962385	4.456279		5.381353			7.236197		7.616908	7.265483	7.306635	7.326429	6.63633	6.663645	7.024175	6.827293	4.941293	5.516418	MGDG 39:10	INCHIKEY:FESBPXBKFOMFAL-PKTLFWQTSA-N	C 48H 72O 10	808.5	14.28	0
Anandamide (18:2, n-6)_RT5	5.405195		5.499296		5.095621	5.504488			6.365697				5.368603	6.289234	5.927895	6.028626	6.808613	6.225268	4.538684	4.440932	5.410782	5.827879		4.692492	Anandamide (18:2, n-6)_RT5	INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N	C 20H 37NO 2	323.3	12.67	0.04
Apigenin 7-alpha-L-arabinopyranosyl-(1->6)-glucoside_RT5	7.704954			7.032413		7.508853												7.309033							Apigenin 7-alpha-L-arabinopyranosyl-(1->6)-glucoside_RT5	INCHIKEY:FKLICTGYYKTNMS-HGTGJZBWSA-N	C 26H 28O 14	564.1	12.43	0.44
Prostaglandin F2.alpha. 1,11-lactone_RT4	6.820745	6.770403	7.037103		6.903338	6.839199	6.931623	7.699906	7.099552	7.094758	6.774981	6.711228	7.04715	7.181404	7.18956		7.094358	6.94571	7.285203	8.76177	7.760198	7.067877	7.013809	6.843449	Prostaglandin F2.alpha. 1,11-lactone_RT4	CASNO:62410-84-8	C 20H 32O 4	336.2	14.8	0.02
1-Isothiocyanato-7-(methylsulfinyl)heptane_RT3	7.76065	7.628225	7.640977	8.110185	7.904524	7.642235	7.929549		7.757692	7.936584	7.320633		8.127691	8.083571	8.148005	7.79873	7.584216	7.791717		8.018217				7.928554	1-Isothiocyanato-7-(methylsulfinyl)heptane_RT3	HMDB:HMDB38441	C 9H 17NOS 2	219.1	19.57	0.2
Bis(1-methylethyl) hexanedioate_RT7	6.870032	8.85768	7.102721	6.63134	6.813867	6.194657	7.40846	6.90191	7.434426	7.103646	5.388615	7.199949			6.774405	6.957095	7.042757	7.040858	7.343143		7.251196	8.250889	7.239854	7.354586	Bis(1-methylethyl) hexanedioate_RT7	HMDB:HMDB41613	C 12H 22O 4	230.2	16.13	0.12
2,3,5-Tri-O-benzoyl-D-xylitol_RT4								6.528522		6.39585	6.514102	6.35349							6.917969			6.959934		6.733972	2,3,5-Tri-O-benzoyl-D-xylitol_RT4	CASNO:200807-22-3	C 26H 24O 8	464.1	13.54	0.15
decaprenyl diphosphate	5.250637		5.550821	5.10546	6.477704	6.912933								5.821064			5.324435	5.343935							decaprenyl diphosphate	INCHIKEY:FSCYHDCTHRVSKN-CMVHWAPMSA-N	C 50H 84O 7P 2	858.6	14.54	0.02
4-(2,3-Dihydroxypropyl) 2-(2-methyl-4,4-dimethylpentyl)succinate	5.511922		5.438682				5.82849	6.319492	6.075721	5.72147		6.744645				5.62552			5.37034	6.174856	6.036791	7.063624	5.434784	5.792023	4-(2,3-Dihydroxypropyl) 2-(2-methyl-4,4-dimethylpentyl)succinate	INCHIKEY:YIRFOTCDOYBZCX-UHFFFAOYSA-N	C 15H 28O 6	304.2	16.17	0.06
5,6,2',3',4',6'-Hexamethoxyflavone_RT5	7.3718	7.292175	7.26468	7.263406	7.59814	7.292966	7.049136	7.353293	7.282556	7.942142	7.098104		6.907299	7.32354	7.340853	7.340209	7.456532	7.368537	7.40427	7.380796	7.425502	7.015756	7.370795	7.152955	5,6,2',3',4',6'-Hexamethoxyflavone_RT5	INCHIKEY:WRSCDVAVPNHFPB-UHFFFAOYSA-N	C 21H 22O 8	402.1	11.12	0.92
13_,17-O-diacetoxy-5_-O-benzoyloxy-7_,15_-dihydroxy-3_-O-propanoyloxy-14-oxopremyrsinol	4.711763							6.307209	7.274849	5.89403	5.297078	5.478325					5.275074		5.493412	6.103866	6.253663	6.567917	6.557798	5.544578	13_,17-O-diacetoxy-5_-O-benzoyloxy-7_,15_-dihydroxy-3_-O-propanoyloxy-14-oxopremyrsinol	INCHIKEY:ZSLMYYBJYKRANS-DLCLDDERSA-N	C 34H 44O 11	628.3	10.72	0
NCGC00385778-01!5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one_RT2					7.217591	6.947184	7.229274										6.724615								NCGC00385778-01!5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one_RT2	INCHIKEY:UQFQODVSORPELA-UHFFFAOYSA-N	C 21H 22O 6	370.1	9.97	0.2
Perindoprilat_RT5	7.200408	7.555723	7.685443	6.6502	7.703433	7.005775	7.662292	7.5762	7.2143	7.639359	7.165734	7.350956	7.574265	7.49909	7.077489	7.435429	8.040441	7.399256	7.276734	6.938157	6.865637	7.338144	7.210672	7.375146	Perindoprilat_RT5	HMDB:HMDB60574	C 17H 28N 2O 5	340.2	14.83	0.31
17a,21-Dihydroxypreg-nenolone_RT12		9.64758		9.663427	9.737649		9.789129						9.626083	9.555336	9.658993			9.745552	9.968632	10.12081					17a,21-Dihydroxypreg-nenolone_RT12	HMDB:HMDB06762	C 21H 32O 4	348.2	24.68	0.23
Perhexiline	6.604067		6.061281	6.156791	5.675784	5.683775	6.088391	5.795336	6.365566	6.042737	5.115653		6.523041	6.616078	5.119531	6.595119	6.780666	5.521914	6.396132	5.500961	5.87204	5.250106	5.522237	5.057659	Perhexiline	HMDB:HMDB15207	C 19H 35N	277.3	10.89	0.41
Rebaudioside B_RT1							7.259121	7.379899	7.096649	6.529957	7.488564	6.908239							6.882421	6.377319	6.572876	7.152961	6.612462	6.852835	Rebaudioside B_RT1	HMDB:HMDB34949	C 38H 60O 18	804.4	9.1	0
4-carboxy-2-hydroxy-cis,cis-muconic acid	7.16395	6.977507	7.246189	7.126058	7.18675	6.846221							6.708169	7.110252	7.133355	6.822185	6.855811	6.861874							4-carboxy-2-hydroxy-cis,cis-muconic acid	INCHIKEY:QWLUKZXOQAQUFQ-DXLKSGPOSA-N	C 7H 6O 7	202	0.96	0
1-(1-Propenylthio)propyl propyl disulfide_RT10			9.127166				8.689876						8.428411				8.816766	9.204844							1-(1-Propenylthio)propyl propyl disulfide_RT10	HMDB:HMDB33041	C 9H 18S 3	222.1	25.12	0.26
O-Desmethylnaproxen_RT2		6.822804		6.740935			7.373262	7.034397		7.40911			6.690287						7.654559						O-Desmethylnaproxen_RT2	HMDB:HMDB13989	C 13H 12O 3	216.1	10.48	0.62
MG(18:2(9Z,12Z)/0:0/0:0)_RT5			7.492868	7.032238	5.383668	7.358177	7.519254		7.70452	7.608116	7.321561	4.614671	7.245591	7.436907		8.221313	7.43087		7.723579	7.827352	7.619479	6.931538	7.37069	7.316165	MG(18:2(9Z,12Z)/0:0/0:0)_RT5	HMDB:HMDB11568	C 21H 38O 4	354.3	13.88	0.74
Juglanin	6.086492	5.667533	5.153613	6.662458	6.150928	4.941303									5.878262	6.196516	6.086545	5.817571							Juglanin	INCHIKEY:POQICXMTUPVZMX-UXYNSRGZSA-N	C 20H 18O 10	418.1	7.18	0
Cappariloside A	6.120653	5.913491	6.359057	5.96319	5.284067	5.413899	6.624709	6.753963	6.454057	6.685347	6.546812	6.719553	6.022379	6.44104	6.272816	5.898103	7.770512	6.261924	6.418061	6.650706	6.568894	6.516504	6.907699	6.8094	Cappariloside A	HMDB:HMDB34937	C 16H 18N 2O 6	334.1	16.73	0.03
Pregeijerene_RT5		7.777922				6.953594	8.26959	8.39387	8.183712		7.196028	8.122561	7.649576	6.940695		8.255415			8.491629	8.522861	8.478367	8.44179		8.145162	Pregeijerene_RT5	HMDB:HMDB36759	C 12H 18	162.1	15.69	0.03
GlcCer(d15:1/18:0)							7.202884	7.08907	7.233224	7.090787	6.668941	6.410632				5.937262				6.18138	5.975977	6.068613	5.20049	7.095223	GlcCer(d15:1/18:0)	INCHIKEY:ZSJLFUFUZNAECX-VOHGCIOOSA-N	C 39H 75NO 8	685.5	15.65	0
Prosafrinine_RT4																		6.82317		7.549894	7.257694	7.111067			Prosafrinine_RT4	INCHIKEY:FNYMOMSUWLCHBY-UXLLHSPISA-N	C 17H 33NO 2	283.3	16.31	0.07
Santene_RT11										8.802606					8.608327										Santene_RT11	HMDB:HMDB38140	C 9H 14	122.1	26.77	0.55
n-butyrl n-valeric acid_RT6	8.737572	8.975795	9.135681	9.027966	9.111859	8.526712			8.436982			9.300506	8.91922		8.939065	8.044279	9.146354	9.054739	9.47303	9.495818		9.441131			n-butyrl n-valeric acid_RT6	INCHIKEY:NTQPWIWDPJRIPQ-UHFFFAOYSA-N	C 9H 16O 3	172.1	11.07	0.6
Imidocarb_RT2										6.488937	5.5123	6.731654							4.534047	4.36691	5.200906	6.770655	6.842557	6.743952	Imidocarb_RT2	INCHIKEY:SCEVFJUWLLRELN-UHFFFAOYSA-N	C 19H 20N 6O	348.2	14.58	0
Valganciclovir_RT1	4.881243	4.744187	6.905421	5.414387	6.416837	5.187253	4.790728	7.325487		5.188375	5.475447	5.130886	6.673754	7.003793	8.697974	6.190452	6.731295	6.783021	6.336637	6.462855	6.763367	5.945359	6.648408		Valganciclovir_RT1	HMDB:HMDB15548	C 14H 22N 6O 5	354.2	7.58	0.13
Isomultiflorenyl acetate_RT3	6.566164			7.205885		7.182019	7.850846						7.341298	7.73567	7.782028	7.66413	7.522843	7.987234		8.05064	7.667638				Isomultiflorenyl acetate_RT3	HMDB:HMDB38062	C 32H 52O 2	468.4	12.88	0.01
.alpha.-Methyl-m-tyrosine, butyl ester_RT4	6.716938	8.176666	8.470169		8.412236	5.469745	8.616945	8.666752	8.459568	8.762983	8.291481	8.620107	8.484011	7.985553	8.387373	7.92452	8.58407	8.438589	8.808263	8.815882	8.767602	8.762879	8.66617	8.57421	.alpha.-Methyl-m-tyrosine, butyl ester_RT4	CASNO:959267-21-1	C 14H 21NO 3	251.2	10.87	0.02
lokundjoside_RT1		5.026141	6.475528		6.502681								5.344089	6.508403	6.352914	6.731118									lokundjoside_RT1	INCHIKEY:WRORFDCUNLGVJF-WGLBOFLQSA-N	C 29H 44O 10	552.3	11.43	0.2
Dibutyl adipate_RT8		8.695234	7.746941																			7.648172			Dibutyl adipate_RT8	CASNO:105-99-7	C 14H 26O 4	258.2	16.15	0.13
Margrapine A_RT5							6.425002	6.633797	6.738693	7.076839	6.959831	7.061442			4.221542				7.046279	6.590524	6.630155	6.9791	6.662985	7.001204	Margrapine A_RT5	HMDB:HMDB31254	C 21H 23NO 7	401.1	13.23	0
lysoPE 18:3_RT3	6.641864	6.544966	7.23947		6.772092		7.512673	8.001818	7.639007		6.736876	6.715085			7.732956				7.06575	7.03287	6.56039				lysoPE 18:3_RT3	INCHIKEY:QULMFYLWLOKODU-ZFIPNOPZNA-N	C 23H 42NO 7P	475.3	11.96	0.01
Cluster of MLS002207103-01!Dehydroabietylamine acetate2026-24-6_RT3	7.072636	7.221203	7.305383	7.201314	7.505368	7.087955	7.291251	6.965635	7.208355	6.861997	5.973581	6.444145	7.300234	7.428357	7.462609	7.894688	7.38734	7.462449	7.371637	7.070018	7.212556	7.119375	7.139328	6.842098	Cluster of MLS002207103-01!Dehydroabietylamine acetate2026-24-6_RT3	INCHIKEY:BFAQRUGPWJVQDA-WFBUOHSLSA-M	C 22H 34NO 2	344.3	11.17	0
MLS002207103-01!Dehydroabietylamine acetate2026-24-6_RT3	7.072636	7.221203	7.256417	7.201314	7.483447	7.067142	7.267547	6.965635	7.196542	6.860441	5.973581	6.444145	7.220466	7.365296	7.428611	7.255652	7.30746	7.459558	7.367834	7.069056	7.212556	7.116618	7.139328	6.842098	MLS002207103-01!Dehydroabietylamine acetate2026-24-6_RT3	INCHIKEY:BFAQRUGPWJVQDA-WFBUOHSLSA-M	C 22H 34NO 2	344.3	11.17	0
12,13-dihydroxy-11-methoxy-9-octadecenoic acid_RT3	6.702875	6.881035	7.097583	6.725655	7.322465	6.727521	7.145419	6.635467	6.687343	5.548533		5.761138	6.879733	6.990752	7.163108	7.831039	6.930875	7.212025	6.96549	6.641282	6.749976	6.723702	6.926684	6.501136	12,13-dihydroxy-11-methoxy-9-octadecenoic acid_RT3	INCHIKEY:VLWJNSLOMXQTLE-SDNWHVSQSA-N	C 19H 36O 5	344.3	11.49	0
Cardanolide skeleton_RT1	6.830931	6.956074	6.88548	7.02449	7.041558	6.839172	6.746442	6.69191	7.05265	6.840365	5.973581	6.343151	7.092801	7.231072	7.160045	7.029258	7.20054	7.104129	7.155175	6.86755	7.029007	6.896009	6.727203	6.577636	Cardanolide skeleton_RT1	INCHIKEY:AQARKTASOBROAE-OCYOQFCJSA-N	C 23H 36O 2	344.3	11	0
Dihydro-alpha-ionone_RT11							8.221344	8.251484	8.104838	8.289304		8.076324				8.169998	8.354976	8.379272	8.418724		8.396073		8.22761		Dihydro-alpha-ionone_RT11	HMDB:HMDB38026	C 13H 22O	194.2	25.74	0.01
(E)-3,7-Dimethyl-2,6-octadienyl heptanoate_RT8							6.300065	6.591696	6.335766	6.50685		6.206406	6.545328	5.666856	6.515739				6.325689	6.267375	6.409889	5.867194	5.519655	6.179607	(E)-3,7-Dimethyl-2,6-octadienyl heptanoate_RT8	INCHIKEY:NSMHPPLPBQPIQJ-DTQAZKPQSA-N	C 17H 30O 2	266.2	15.2	0
2-oxo-pentadecanoic acid_RT5	7.455592	7.575523	6.980426	6.900525	7.169243	7.902247	7.9952	7.307278	7.123486	7.37277	7.399455	7.329988	7.120309	7.269337	7.141654	7.099178		7.352114	7.230413	7.311897	7.376036	7.699675	7.467731	7.19878	2-oxo-pentadecanoic acid_RT5	INCHIKEY:AHYSGMPLGXUBBV-UHFFFAOYSA-N	C 15H 28O 3	256.2	13.49	0.7
Cuparene_RT6	7.302146													6.19092		7.305214						7.35786			Cuparene_RT6	INCHIKEY:SLKPBCXNFNIJSV-HNNXBMFYSA-N	C 15H 22	202.2	15.59	0.7
NCGC00380601-01!N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide	4.666772		4.459326				6.891305	6.890025	6.763109	7.259345	7.275819	7.266213	5.076927		5.341956	4.936328	5.915877	5.700475	7.00379	6.764056	6.831908	6.70295	6.362134	6.712441	NCGC00380601-01!N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide	INCHIKEY:WCMUUYZSUQJWRX-UHFFFAOYSA-N	C 12H 17NO 4	239.1	10.32	0
Butadiene-styrene rubber_RT1													7.610049					8.139385							Butadiene-styrene rubber_RT1	HMDB:HMDB32178	C 12H 14	158.1	7.22	0.52
Rhodojaponin III_RT2	8.747106	7.677374	8.346253	8.756321	8.738543	7.819574	7.04531	7.225536	7.101466	6.813294		4.89419	7.597828	7.722065	7.514444	7.613135	7.833704	7.456256	6.809086	7.046633	7.226101	6.907983	7.205247	5.224998	Rhodojaponin III_RT2	INCHIKEY:VUMZHZYKXUYIHM-GLHQSWFFSA-N	C 20H 32O 6	368.2	11.49	0
o-Toluenesulfonamide_RT18												7.602063											8.008791	8.13174	o-Toluenesulfonamide_RT18	CASNO:88-19-7	C 7H 9NO 2S	171	29.77	0.02
PS 29:2_RT2							5.077696			5.834765						4.654923				5.620796	4.478361	6.365197			PS 29:2_RT2	INCHIKEY:NYFDAPVVCASYOA-FDYBRLJENA-N	C 35H 64NO 10P	689.4	12.38	0.74
Agehoustin E_RT1	6.428671	6.573836	6.21457	6.430243	6.884655	6.784529	8.334038	7.951937	7.944145	8.015956	8.141044	7.958605	5.427555	5.542689	5.9659	7.54211	7.624685	7.525064	7.52501	7.730208	7.385491	10.40625	7.876158	7.513577	Agehoustin E_RT1	INCHIKEY:WEZNCEOIPZBRTB-UHFFFAOYSA-N	C 21H 22O 9	418.1	1.14	0
Corchorifatty acid A_RT4	8.555329			7.032063							7.839545													7.646356	Corchorifatty acid A_RT4	HMDB:HMDB32664	C 18H 28O 4	308.2	8.79	0.68
ETrE(11Z, 14Z, 17Z)_RT6		6.738535																7.176945							ETrE(11Z, 14Z, 17Z)_RT6	INCHIKEY:AHANXAKGNAKFSK-PDBXOOCHSA-N	C 20H 34O 2	306.3	16.23	0.53
Prostaglandin E1 alcohol_RT4	7.007182	7.694327	7.289833	5.73494	6.816906	5.855381	7.305138	6.72863	7.07555	6.975904		6.662657	5.713546	6.666616	4.939921	7.712244	7.480593	7.093439	6.811078	6.824837	6.84401	6.694217	7.477702	6.843332	Prostaglandin E1 alcohol_RT4	CASNO:21562-57-2	C 20H 36O 4	340.3	11.85	0.04
MGDG 38:8_RT1						7.486386																			MGDG 38:8_RT1	INCHIKEY:WPZMVARDSCPOLD-IUSHVZHGSA-N	C 47H 74O 10	798.5	14.1	0.47
Ginsenoyne C_RT8			7.745057		7.147845		8.429422	7.682736		7.690777	7.686997				7.177608	7.817574		7.495621	7.572478	7.761728		7.666696	8.419132	7.577271	Ginsenoyne C_RT8	HMDB:HMDB38994	C 17H 24O 3	276.2	14.69	0.29
hexadecanedioic acid mono-L-carnitine ester_RT2	6.999894	6.780064			6.809818																				hexadecanedioic acid mono-L-carnitine ester_RT2	INCHIKEY:UNHCPLSWMNPZTD-HXUWFJFHSA-N	C 23H 43NO 6	429.3	15.24	0.09
[10]-Paradol_RT6		8.286532		7.698481				8.348133	8.128573		7.132978	7.425504	8.394176	8.078003			7.299169	7.36235	7.901751	8.00036	7.791925	7.313692	7.147503	7.136449	[10]-Paradol_RT6	HMDB:HMDB40642	C 21H 34O 3	334.3	15.03	0.43
8,9-dihydroxy stearic acid_RT4	8.209543	7.948394	8.461726							6.603717	7.352713	6.613072		8.188623	8.26383		8.590839				8.558514		7.728575		8,9-dihydroxy stearic acid_RT4	INCHIKEY:JIUABTQMUFTVLS-UHFFFAOYSA-N	C 18H 36O 4	316.3	11.97	0.17
PA 34:1	6.502415	6.439343	7.231805	6.670448	6.762696	7.109824	7.18401						6.514286	7.164745	6.609692	7.171966	6.895523	7.578331							PA 34:1	INCHIKEY:MVJLJVFGNPWDHA-XLUZTBALNA-N	C 37H 71O 8P	674.5	11.98	0.01
Psychosine_RT2													7.376594					8.687806							Psychosine_RT2	INCHIKEY:HHJTWTPUPVQKNA-FTGCVQCNSA-N	C 24H 47NO 7	461.3	14.71	0.5
Resorcinol_RT3	8.220639	8.061969		8.166281	8.038192	6.958787	8.220656	8.247181	8.123404	8.346447	7.647026	7.514095		8.08271	8.240613	8.14953	8.339995	8.308928		8.362136		8.355442	8.282785	8.15884	Resorcinol_RT3	CASNO:108-46-3	C 6H 6O 2	110	10.03	0.44
6,10-dimethyl-9-methylene-5E-undecen-2-one_RT3	8.251618		8.342864		8.229015		8.319949	8.396847	8.216688	8.465476	8.128036	7.769089	6.601027		8.302166	8.278942	8.458718	8.40336	8.525987	8.577574	8.544743	8.526332	8.44134	8.239637	6,10-dimethyl-9-methylene-5E-undecen-2-one_RT3	INCHIKEY:GVHYGHSXSIDTDI-KPKJPENVSA-N	C 14H 24O	208.2	12.06	0.06
3,6,9-Trithia-1,11-undecanediol_RT1			4.460252				7.117889	7.10928	6.655548	6.10691	6.280906	4.572803			6.221205	6.709299	6.956028	6.766257	7.13421	6.274322	5.901818	7.578098	7.321525	6.671416	3,6,9-Trithia-1,11-undecanediol_RT1	CASNO:14440-77-8	C 8H 18O 2S 3	242	6.61	0
(+)-Fargesin_RT5				6.306971									7.030016			6.876768									(+)-Fargesin_RT5	HMDB:HMDB38236	C 21H 22O 6	370.1	14.36	0.61
Ginkgolide C_RT5	6.82188										7.798121			6.782397						6.616402					Ginkgolide C_RT5	HMDB:HMDB36860	C 20H 24O 11	440.1	9.69	0.64
Garcilivin B_RT1	5.798777	6.76243		7.112545		5.634619							5.351768	5.231306	6.977099	5.178655	5.625395	5.622996							Garcilivin B_RT1	HMDB:HMDB38937	C 36H 28O 10	620.2	6.48	0.16
lysoDGTS 21:2	6.244173	6.530897	6.406111	5.760712	6.437467	6.679951	6.438838	6.849059	6.440225	6.466628	6.13229	6.402883	6.408116	6.498191	6.389588	6.730888	6.528714	6.622125	6.656934	6.380394	6.629714	6.8381	6.590368	6.716179	lysoDGTS 21:2	INCHIKEY:FHLCWFGHGATEGD-ZBMVRHCNNA-N	C 31H 57NO 6	539.4	13.71	0.28
PE(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))_RT5																						7.188523	7.418242		PE(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))_RT5	HMDB:HMDB09306	C 47H 82NO 8P	819.6	18.62	0.02
3,3'-Bisjuglone_RT1	6.814067	6.923613	7.153626	6.451545	6.835865	6.919342	7.760633	7.938868	7.605979	7.427785	6.881452	7.241412	5.500591	6.446337	5.923862	6.832982	7.213343	7.435781	6.675953	7.791708	7.385911	6.931326	7.549136	7.056374	3,3'-Bisjuglone_RT1	HMDB:HMDB33936	C 20H 10O 6	346	1.07	0
gamma-butyrobetaine-CoA			7.027173	7.011238			7.396782	7.281756	7.064426	7.359485		7.266088					6.89957								gamma-butyrobetaine-CoA	INCHIKEY:QAMRRBGWSPTAEJ-UHFFFAOYSA-K	C 28H 46N 8O 17P 3S	891.2	16.1	0.01
Panaxatriol_RT2								7.327806	7.247954	7.065438	6.391715	5.906268		5.785859	5.600078			5.153809	7.390106	7.042856	7.197189	6.593225	7.531124	7.16999	Panaxatriol_RT2	HMDB:HMDB38244	C 30H 52O 4	476.4	17.26	0
Methyl hydrogen fumarate_RT2			7.539146		7.022914						7.307244		6.890176		6.830589		6.970631	6.931805			7.307222				Methyl hydrogen fumarate_RT2	HMDB:HMDB33809	C 5H 6O 4	130	9.31	0.88
7Z,11E-Hexadecadien-1-ol_RT1	6.781207	6.60008	6.686341	6.690927	6.495891	4.935911	6.651829	6.674677	6.55169		6.276809	6.335758		6.745955	6.836478	6.763109	6.976461	6.935134	6.883581	6.951973	6.839011	6.901681	6.865463	6.530705	7Z,11E-Hexadecadien-1-ol_RT1	INCHIKEY:ZWMPSFHVSWYKPO-QMRMAQATSA-N	C 16H 30O	238.2	0.57	0.29
HOMOGENTISATE_RT13			8.018528												7.949999										HOMOGENTISATE_RT13	INCHIKEY:IGMNYECMUMZDDF-UHFFFAOYSA-N	C 8H 8O 4	168	22.95	0.56
(23E)-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol_RT11									4.815136											6.981868					(23E)-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol_RT11	INCHIKEY:JZKQDLBQLMQRBF-ZKPSXAQZSA-N	C 27H 42O 3	414.3	20.28	0.49
6-methyl-5-octenoic acid_RT6	7.853049					6.131934	8.362811	8.352983	7.96686	8.356601	7.894773			6.311683	7.394942	7.77413			8.524328	8.559168		8.516939		8.298788	6-methyl-5-octenoic acid_RT6	INCHIKEY:GZECLTXOPLOEJY-SOFGYWHQSA-N	C 9H 16O 2	156.1	11	0.24
2-hydroxy-heptadecanoic acid_RT2					6.792356										7.539726				7.243674		7.381641		7.097916		2-hydroxy-heptadecanoic acid_RT2	INCHIKEY:KUZABABLVHWUGR-UHFFFAOYSA-N	C 17H 34O 3	286.3	11	0.29
N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate_RT3	7.521188	7.373918	7.241955		7.181999		7.292559	7.859231	7.459747	7.555877	7.055765	7.420815	7.685744	6.864768	6.832806	6.630834	7.189472	7.246963		7.801016		7.448172			N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate_RT3	INCHIKEY:FPTGOQRFJXQGQS-SAWZVONUSA-N	C 34H 65NO 5S	599.5	14.51	0.26
Spinacetin 7-glucoside_RT1		5.736463	5.66366	5.455219	5.809216		6.311906	5.80008	6.222498	6.63737	6.249613	6.907331	4.993392				5.394892		5.598562	5.550606	5.15832	5.510222	5.341053	5.841089	Spinacetin 7-glucoside_RT1	INCHIKEY:FBOPMOBFNZUGSZ-ZCAFSEHNSA-N	C 23H 24O 13	508.1	6.46	0
Cystophorene_RT8							7.795673																		Cystophorene_RT8	HMDB:HMDB30944	C 11H 18	150.1	24.56	0.47
D 4476_RT5	7.309693	6.599105	6.936716	5.087852	6.955409	6.70684	7.304975	7.164052	6.771139	7.349313	7.231993	7.550146				6.954725		6.8403	7.337955	7.460338	7.032403	7.42176	7.115714	7.06294	D 4476_RT5	CASNO:301836-43-1	C 23H 18N 4O 3	398.1	12.12	0
(2S)-OMPT_RT1	5.518727		5.277842		5.078177		6.675	6.268108	6.415366	6.364617	7.076462	6.653087	6.112346		5.507878		4.809313			6.655294		6.770102	6.863328	6.97391	(2S)-OMPT_RT1	CASNO:645408-61-3	C 22H 43O 6PS	466.3	10.06	0
Ethyl menthane carboxamide_RT4							6.649839	6.75393			6.577204		6.875562	6.209598		6.60814			6.855758	7.386775	6.768584				Ethyl menthane carboxamide_RT4	HMDB:HMDB37834	C 13H 25NO	211.2	13.92	0.01
5alpha,10beta-sibirene_RT6		8.089061	8.222013	8.037485				8.160803		8.296104	8.024267	8.056247	7.777754				8.372799	8.331977	8.387023	8.393811	8.368704				5alpha,10beta-sibirene_RT6	INCHIKEY:ALUIZDJKPCNAGJ-LSDHHAIUSA-N	C 15H 24	204.2	4.48	0.03
NCGC00380469-01![2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate_RT1							5.933973	5.845721	5.657581	6.113059		5.343744					5.616735	4.977159	5.947577	6.307253	5.699857	6.088803	5.849734	6.241866	NCGC00380469-01![2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate_RT1	INCHIKEY:IAFDNCWNSBMBIV-UHFFFAOYSA-N	C 20H 22O 7	374.1	6.65	0
Trovafloxacin_RT2			7.492707	7.127284			7.129679	6.805967	6.995975	6.724691	6.057271	6.000736	7.097227						6.596254	6.773802	6.875646	7.042943	7.055088	7.019546	Trovafloxacin_RT2	HMDB:HMDB14823	C 20H 15F 3N 4O 3	416.1	6.65	0.13
Flavidulol C_RT3		8.522534	8.668536	8.491256		8.139021	6.884633	7.310707	7.342678	7.574334		6.582047	8.725734	8.698982	7.381933	7.207249		7.59268	6.75031	7.249468		6.602684	6.400091	5.14232	Flavidulol C_RT3	HMDB:HMDB39150	C 34H 42O 4	514.3	12.87	0.59
Brompheniramine_RT3	6.435275	6.655445	6.586883	6.738189	6.770407	5.474348	6.725448	6.59367	6.666605	6.668836		4.571828	5.483165	6.389415	8.615123	6.737867	6.546336	6.595604	6.746448	5.99994		5.005621			Brompheniramine_RT3	CASNO:86-22-6	C 16H 19BrN 2	318.1	7.55	0.06
Aquifoliunine EIII_RT1														6.688909	6.839104		6.587424								Aquifoliunine EIII_RT1	HMDB:HMDB33578	C 36H 45NO 17	763.3	8.54	0.04
(+)-3-hydroxy behenic_RT1							7.220361	7.029716					6.167147		4.961845				7.033842	7.244067	6.889936	6.667201	6.734678	6.861876	(+)-3-hydroxy behenic_RT1	INCHIKEY:PNPWTPYWWUOMDS-UHFFFAOYSA-N	C 22H 44O 3	356.3	11.27	0
(+)-4,11-Eudesmadien-3-one_RT8									8.362412			8.390718													(+)-4,11-Eudesmadien-3-one_RT8	HMDB:HMDB37061	C 15H 22O	218.2	27.23	0.56
Lacosamide-glucuronide	6.789016	6.178359	4.8315	6.574906	6.623708	6.387245	6.669685	6.564081	6.713521	6.776462	6.335736	6.363107	6.663777	6.899373	6.765048	6.550791	6.41605	6.26833	6.527799	6.547151	6.898924	6.794459	6.386577	6.409079	Lacosamide-glucuronide	HMDB:HMDB60829	C 18H 24N 2O 10	428.1	9.63	0.32
LysoPC(20:2(11Z,14Z))_RT1	6.440143		6.67635				6.95923	7.260658	7.13335	7.046583		7.28722		6.723927	6.554203	7.272904			7.206109	7.237038	7.028681	7.171083	7.42466	7.199927	LysoPC(20:2(11Z,14Z))_RT1	HMDB:HMDB10392	C 28H 54NO 7P	547.4	13.55	0.01
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))_RT3	7.42245	7.645599	7.845767	7.75919	7.331276	7.44193	6.403101	6.923542	5.568769	6.211647		5.65146	7.932835	7.566792	7.98595	7.282694	7.44653	7.606469	6.703241	6.922474	6.794367	6.255311	6.576452	6.279282	PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))_RT3	INCHIKEY:UOFYKQZMIOXVBT-OSRLMMTPSA-N	C 53H 83O 13P	958.6	17.8	0
Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT2	5.94219	6.564805	6.541265	6.762538	6.609046	5.180099							7.240895	7.428721	7.47615	7.906564	6.540763	7.104144	4.210938						Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT2	INCHIKEY:TVBJKPLTBPGHDJ-BJHUNLLKSA-N	C 33H 40O 14	660.2	12.63	0
GlcCer(d14:1/16:0)_RT1	7.427477	5.920253	7.057808	6.651881	6.635984	6.804903	6.575929	6.228061	7.081082		5.992435		7.147309	7.233568	6.944072	7.363237	7.639483	6.428463		6.377494		5.988425	6.359548	5.434708	GlcCer(d14:1/16:0)_RT1	INCHIKEY:WTKWMHXDBWRUJY-MMYIVCENSA-N	C 36H 69NO 8	643.5	10.85	0
3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone_RT4							6.995078	7.43717	7.034195	7.468406	7.490446	7.460632							7.464968	7.276658	7.159311	7.571651	7.220926		3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone_RT4	INCHIKEY:FYPNXPAVVGQFNL-JYRVWZFOSA-N	C 18H 16O 6	328.1	12.54	0
MLS001074890-01!NU6027_RT1	6.98265	7.02496	6.63131	6.822529	7.01766	6.379059	6.937172	6.299639	6.521907	5.853459	6.151459	5.546381				6.138025	5.378626	6.474549	7.081816			5.598455	5.129682		MLS001074890-01!NU6027_RT1	INCHIKEY:DGWXOLHKVGDQLN-UHFFFAOYSA-N	C 11H 17N 5O 2	251.1	1.21	0
Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT7	5.619228	5.640538	6.287755	6.183356	5.499109	5.594498	5.789709	6.240677	5.812378	6.293198	6.407125	5.715446	5.719592	6.378351	6.420238	5.937942	6.15688	5.259771	5.329165	5.229346	5.816364	5.581151	5.77537	5.922949	Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT7	HMDB:HMDB30132	C 39H 62O 13	738.4	20.73	0.32
2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one_RT3							6.279056	6.624102	6.684812	6.554744	6.90822	6.720059							6.772896	6.478856	6.486305	6.779477	6.443892	6.656156	2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one_RT3	HMDB:HMDB34688	C 19H 14O 3	290.1	13.81	0
Wanepimedoside A_RT4														7.260115	7.031974	7.910159		7.041416							Wanepimedoside A_RT4	INCHIKEY:BVEUNAOFYLSYJU-UQSYPMJCSA-N	C 33H 42O 15	678.3	15.86	0.13
Patulin_RT8									7.361708					6.3684	6.306621										Patulin_RT8	HMDB:HMDB34299	C 7H 6O 4	154	8.93	0.44
PC 32:3	6.774011	7.09979	6.953061	6.50234	6.457285	6.839071	7.35663	7.528841	6.756111	6.478357		6.349375	7.082555	7.066891	6.757626		4.796754	6.671155	8.015868	7.343905	7.414462	7.27736	6.864155	6.819411	PC 32:3	INCHIKEY:IMFXRKGLLOWLKG-HKJOBMHMNA-N	C 40H 74NO 8P	727.5	15.31	0.01
(10S)-1alpha,19,25-trihydroxy-10,19-dihydrovitamin D3 / (10S)-1alpha,19,25-trihydroxy-10,19-dihydrocholecalciferol_RT1	5.700519			5.165247	5.655491		6.41918	6.370908	6.298984	6.555439	6.339402	6.705159	5.951293	6.067611	7.010858	5.963882	5.96319	5.933091	6.790301	6.781349	7.257347	6.81003	6.477438	6.239502	(10S)-1alpha,19,25-trihydroxy-10,19-dihydrovitamin D3 / (10S)-1alpha,19,25-trihydroxy-10,19-dihydrocholecalciferol_RT1	INCHIKEY:KKAALNBFVRKMCT-BEGWSANGSA-N	C 27H 46O 4	434.3	9.69	0
Glucosylisomaltol_RT3	8.102484	8.441914	8.182449	6.880661	7.016153	7.899402	7.167145	6.591177	6.85392	6.637204	6.502202	6.528179	7.165874	6.882042	8.227997	6.802771	6.573158	6.716518	6.159678	5.795312	5.165054	6.275169	6.295213	6.427134	Glucosylisomaltol_RT3	HMDB:HMDB38341	C 12H 16O 8	288.1	5.89	0
8-Oleolylbenzoylaconine_RT2	5.46194	6.527362	6.435302	6.37151	6.5445	6.670581	5.409999	6.402965	5.894358				6.67685	6.800516	6.604791	6.019928	6.160991	6.526443	6.958417	7.035359	7.143411	6.942945	6.834304	6.51031	8-Oleolylbenzoylaconine_RT2	CASNO:158584-72-6	C 50H 77NO 11	867.5	12.79	0
N-oleoyl methionine_RT4														6.648923		6.568492		6.686976							N-oleoyl methionine_RT4	INCHIKEY:ATFITIQQSWCPIQ-XPTLAUCJSA-N	C 23H 43NO 3S	413.3	11.38	0.11
Nordihydrocapsaicin_RT3	7.223341	7.168564	7.361916	6.957957	7.1712	7.306536	7.765388	7.860052	7.75001	7.715262	7.889778		7.556806	7.568694	7.58369	7.549461	7.476292	7.547043	8.132456	8.143229		7.652424		7.727135	Nordihydrocapsaicin_RT3	HMDB:HMDB36328	C 17H 27NO 3	293.2	15.06	0.68
(4S,8R)-8,9-Dihydroxy-p-menth-1(6)-en-2-one_RT2			8.021811	7.574607	7.655307	7.656478	8.200158	7.974226		7.272623		6.974815	7.301464	7.597188	8.213529	8.310848			8.555761	8.668159	7.106497	8.576574	7.891109	8.133873	(4S,8R)-8,9-Dihydroxy-p-menth-1(6)-en-2-one_RT2	HMDB:HMDB39052	C 10H 16O 3	184.1	10.85	0.27
2-methyl-4-oxo-pentadecanoic acid_RT1						6.0839			6.325908	6.501464			6.457035	6.655632			7.00375				6.411306				2-methyl-4-oxo-pentadecanoic acid_RT1	INCHIKEY:GVHVXECTVZRTNB-UHFFFAOYSA-N	C 16H 30O 3	270.2	7.58	0.67
Dinorlithocholic acid_RT2				7.665256	7.605635													7.640489							Dinorlithocholic acid_RT2	INCHIKEY:MXPSDGOATJUNDN-SLUXPVAOSA-N	C 22H 36O 3	348.3	10.15	0.1
Oleoside 11-methyl ester_RT3			6.566144		7.764846					7.673645							6.482075								Oleoside 11-methyl ester_RT3	HMDB:HMDB41550	C 17H 24O 11	404.1	9.87	0.65
Nor-beta-muricholic acid_RT1	6.552464		7.074726		6.87418	6.437113	7.029071	6.937101	7.442768	7.253303	7.030745	6.913631	6.694561	6.88476		7.029772	7.070611	6.877996	7.296363			7.357495	7.01301	6.89421	Nor-beta-muricholic acid_RT1	INCHIKEY:MKGBMQFRNGPURO-FGKJBDTKSA-N	C 23H 38O 5	394.3	14.6	0.17
GlcCer(d14:2(4E,6E)/20:0(2OH))_RT4					5.570681		5.713131		5.820767							5.755028	5.338435	6.46869	6.410074	6.271393	6.835695	6.79976	5.422045	6.350667	GlcCer(d14:2(4E,6E)/20:0(2OH))_RT4	INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N	C 40H 75NO 9	713.5	20.98	0
3-Methyl-5-pentyl-2-furannonanoic acid_RT3									6.818199							6.843554	7.237544	6.543155							3-Methyl-5-pentyl-2-furannonanoic acid_RT3	HMDB:HMDB31091	C 19H 32O 3	308.2	11.8	0
PC(19:0/0:0)_RT3								6.896183											7.279287	7.025394		7.101727	7.541533	7.297004	PC(19:0/0:0)_RT3	INCHIKEY:WYIMORDZGCUBAA-AREMUKBSSA-N	C 27H 56NO 7P	537.4	14.56	0
Propylene glycol stearate_RT2							6.378939	5.725442											5.960906	6.328011	6.293924	6.91367	6.705301	6.73982	Propylene glycol stearate_RT2	HMDB:HMDB29764	C 21H 42O 3	342.3	13.27	0
Cluster of PG(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	6.159222	6.963683	6.846153			6.88976	6.19872	6.227875		4.513241				6.726916		7.515777	7.077523	6.804882		6.962424	7.143542	7.087147	6.501585	6.41894	Cluster of PG(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	INCHIKEY:NXUCHLQPXYUADK-IEIHOVPZSA-N	C 44H 77O 9P	780.5	14.27	0.06
PG(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	6.159222	6.963683	6.846153			6.88976	6.19872	6.227875		4.513241				6.726916		7.515777	7.077523	6.804882		6.962424	7.143542	7.087147	6.501585	6.41894	PG(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	INCHIKEY:NXUCHLQPXYUADK-IEIHOVPZSA-N	C 44H 77O 9P	780.5	14.27	0.06
PI(P-16:0/15:0)	6.159222	6.963683	6.846153			6.88976	6.19872	6.227875		4.513241				6.726916		6.62308	5.931206	6.804882		6.962424	7.143542	7.087147	6.501585	6.41894	PI(P-16:0/15:0)	INCHIKEY:YOIIFDSHSWSUFL-JXMHQXEASA-N	C 40H 77O 12P	780.5	14.14	0.12
PA(20:4(5Z,8Z,11Z,14Z)/22:0)_RT1																7.45628	7.045352								PA(20:4(5Z,8Z,11Z,14Z)/22:0)_RT1	INCHIKEY:HBVMTCTVYSYQHG-FKKIPMTRSA-N	C 45H 81O 8P	780.6	14.41	0.05
Lansioside C		5.510743					6.373085	6.385802	6.416688	6.792972	4.81353	6.633896	5.993375		4.233098		4.948178		6.863595	6.219049	6.355721	7.281615	7.427048	6.853566	Lansioside C	HMDB:HMDB35103	C 35H 56O 7	588.4	16.01	0
PG(18:0/18:1(9Z))_RT2	5.129609	7.191177		6.985918	6.714307	5.830399	6.860805	6.261873	5.540757					7.293302		6.041615	6.275838	6.824393	6.607367	6.022206	5.253093	6.771509	6.018506	5.524199	PG(18:0/18:1(9Z))_RT2	HMDB:HMDB10604	C 42H 81O 10P	776.6	20.62	0.34
(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT2								6.156106					6.661541	7.24288		6.575278		6.658567					6.25336	5.608834	(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT2	INCHIKEY:OCHZTELGZBWSJD-XHSDSOJGSA-N	C 16H 35NO 3	289.3	10.35	0.09
PS(22:0/0:0)_RT1													6.634488						7.430069						PS(22:0/0:0)_RT1	INCHIKEY:HRFWJAJQKOFYDE-FTJBHMTQSA-N	C 28H 56NO 9P	581.4	11.28	0.51
11-cis- and 12s-trans-fixed retinal_RT2											7.246961		7.505972	7.182641	7.657733		6.425978			7.904099	7.234877		8.219749	7.920331	11-cis- and 12s-trans-fixed retinal_RT2	INCHIKEY:PHPBVFJVLKEZBG-DTOWMSEUSA-N	C 20H 26O	282.2	12.08	0.02
2,6-Dimethyl-2,4E,6E-octatriene_RT3						8.532289																			2,6-Dimethyl-2,4E,6E-octatriene_RT3	INCHIKEY:GQVMHMFBVWSSPF-SOYUKNQTSA-N	C 10H 16	136.1	8.81	0.47
11-deoxy-PGF2beta_RT1		7.318888				7.138923								7.576736	7.78803				6.751306	7.730395	7.290834				11-deoxy-PGF2beta_RT1	INCHIKEY:YRFLKMLJQWGIIZ-LVJWDHJUSA-N	C 20H 34O 4	338.2	9.65	0.05
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside_RT2	7.2235	7.125762	7.001181	7.1701	7.130096	7.017331	7.140671	7.11973	7.094556	7.020227	6.88968	6.859929	7.117921	7.170015	7.176197	7.009231	7.270157	7.264822	7.21343	7.295148	7.192591	7.138411	7.161972	7.011705	(x)-1,2-Propanediol 1-O-b-D-glucopyranoside_RT2	HMDB:HMDB33065	C 9H 18O 7	238.1	8.6	0.02
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT4		7.481814	6.804651					7.100394				6.691356		6.817109					7.040389	7.438629	7.019303			6.84538	1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT4	HMDB:HMDB29704	C 16H 24O	232.2	15.94	0.06
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT17						7.631732				8.579572	8.276348	8.380528										8.560433			3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT17	HMDB:HMDB33129	C 8H 8O 4	168	26.9	0
14-Methyl-8E-hexadecenal_RT6	7.252419	6.973542	7.211172	7.170562	7.194552		5.584017	5.395171	5.148504	7.261982		4.594201		7.161831		7.149509	7.495162	7.524961	7.386264		7.345702	7.331318	7.077545		14-Methyl-8E-hexadecenal_RT6	INCHIKEY:HSGUJTMCFWXGAP-FNORWQNLSA-N	C 17H 32O	252.2	26.05	0.41
Prosopinine_RT2		7.129516	6.458834					7.052525								6.544477	7.763095		7.437902	7.361408	7.261064				Prosopinine_RT2	INCHIKEY:SEUBYHFHBZVRCC-QGAIPKOMSA-N	C 16H 33NO 3	287.2	9.83	0.02
farnesyl triphosphate_RT1			4.98523			5.357387	5.099169	6.926526	6.146887	6.958624	7.212141	7.323184	7.213784	6.748266	6.932247			6.535521	6.200767	6.870506	7.042406	6.942434	7.266241	7.477863	farnesyl triphosphate_RT1	INCHIKEY:QIOOKVHMPPJVHS-YFVJMOTDSA-N	C 15H 29O 10P 3	462.1	1.32	0
5,7,3',5'-Tetrahydroxy-8,4'-dimethoxyflavone_RT1	6.387687	6.416111	6.637391	6.542001	6.094412	5.915019							5.974986	6.440666	6.656719	6.208912	5.529399	4.398756							5,7,3',5'-Tetrahydroxy-8,4'-dimethoxyflavone_RT1	INCHIKEY:YIPCOVVKECYGMS-UHFFFAOYSA-N	C 17H 14O 8	346.1	6.31	0
G1Cer 33:4_RT2	6.743363	6.504312	6.069768	5.666902	5.908728	5.173738							6.47132	6.16114	5.055201	6.157582	6.042752	5.020483							G1Cer 33:4_RT2	INCHIKEY:GULCEEXTVRRXMV-GLPLMJANNA-N	C 39H 69NO 8	679.5	20.4	0
5,8-heptadecadiynoic acid_RT1					7.449686	7.038013	7.104731	7.367269	7.619		6.255567	6.860249	7.27262	7.346738				7.530307	7.593837	7.656465	7.626447	7.651235			5,8-heptadecadiynoic acid_RT1	INCHIKEY:SQOSYCBELINRLS-UHFFFAOYSA-N	C 17H 26O 2	262.2	8.33	0.09
1,5-Dibutyl methyl hydroxycitrate_RT1	6.298159	6.215678	6.532934	6.52513	6.616123		6.674818	6.867517	6.442663	6.7983	6.593941	6.661471	6.485327	6.339407	6.27035	5.251245	6.489195	6.558836	6.546875	6.509444	6.627618	6.615463	6.651485	6.609576	1,5-Dibutyl methyl hydroxycitrate_RT1	HMDB:HMDB40461	C 15H 26O 8	334.2	9.33	0.45
Gemifloxacin_RT4	7.318767	7.36125	7.365043	7.129414	7.615607	7.321302				7.479938	7.364394	7.633722	6.989074	7.407333		7.477761	7.462179	7.21417	7.336043	7.727762			7.443389	7.444897	Gemifloxacin_RT4	HMDB:HMDB15286	C 18H 20FN 5O 4	389.1	11.32	0.08
PA 44:9_RT4	6.938494	7.351796	7.041358	6.856285	6.841172	6.721708	6.574617	6.306094	4.834642				7.311729	7.000287	6.977453	6.821969	6.328738	6.848548	6.552118			5.913584	6.100611	6.260138	PA 44:9_RT4	INCHIKEY:VXQOIRTVMNTUPB-MSAGHOHRNA-N	C 47H 75O 8P	798.5	20.73	0
Gibberellin A108_RT2		6.839347											7.391332						6.838748	5.729902				4.728823	Gibberellin A108_RT2	HMDB:HMDB31095	C 19H 22O 5	330.1	15.43	0.44
14,15-EE-(5Z)-E_RT1		7.145289												5.786629		5.902744			5.766618		5.426224				14,15-EE-(5Z)-E_RT1	CASNO:519038-92-7	C 20H 36O 3	324.3	9.27	0.63
Hoduloside VI	5.730317	6.052611	6.321696		5.974441	5.568813		5.076134					5.553123	6.292292	6.526421	6.087092	4.584946	5.012048				6.184445	4.571777		Hoduloside VI	HMDB:HMDB40658	C 41H 68O 14	784.5	14.81	0.01
MG(0:0/18:3(6Z,9Z,12Z)/0:0)_RT6	7.499257		8.018949	7.29425		7.30506											6.923763	6.456564							MG(0:0/18:3(6Z,9Z,12Z)/0:0)_RT6	HMDB:HMDB11539	C 21H 36O 4	352.3	11.75	0.04
L-Palmitoylcarnitine_RT4					6.416832										6.941025	6.770945				6.501565	6.824175				L-Palmitoylcarnitine_RT4	INCHIKEY:BCZXLGKYFZTAJX-GGYWPGCISA-N	C 21H 39NO 5	385.3	12.62	0.47
Egregiachloride A								4.844501		6.115313	6.004714	7.11713		4.688262			5.729608	4.410583	5.411279	5.410118	6.068711	6.544291	7.167829	6.855258	Egregiachloride A	INCHIKEY:BUSAMCWWFKPNGV-SOVGUPCDSA-N	C 18H 27ClO 3	326.2	10.24	0
Citrusin A_RT2	6.610853	5.725588	6.385118	5.714301	6.918218	6.094304	6.585598	6.572763	6.331113	6.640114	6.021199	6.622855	6.066253		5.768351	5.600178	5.107582		6.859025	6.780145	6.525628	6.659749	6.674361	6.645864	Citrusin A_RT2	HMDB:HMDB39230	C 26H 34O 12	538.2	8.09	0
Marmesin rutinoside_RT1	6.960044	7.090309	6.912192	6.451926	7.115982	6.795681	8.040005	8.132741	7.941108	7.796593	7.954124	8.066365	7.079601	6.906774	6.990722	5.837466	7.167395	7.180182	8.119135	7.976861	8.025821	7.620187	7.806235	7.773192	Marmesin rutinoside_RT1	HMDB:HMDB41413	C 26H 34O 13	554.2	7.78	0
Dehydrophytosphingosine_RT2	7.870199	7.826006			7.75361			7.871865	8.037868					7.763672				8.039786	8.497821	8.103333	7.919527				Dehydrophytosphingosine_RT2	INCHIKEY:CQKNELOTFUSOTP-HMTIOLNVSA-N	C 18H 37NO 3	315.3	10.21	0.02
Tetracosyl acetate_RT2	5.745687	7.274624	7.422833		7.498223						6.913474		7.870461	7.258904	7.56128	6.7968	7.347034	7.544446					8.116779		Tetracosyl acetate_RT2	INCHIKEY:YNNTYKYGOBKPFT-UHFFFAOYSA-N	C 26H 52O 2	396.4	15.75	0.05
Ximaosteroid D_RT1	6.239106				6.739369	6.613395										6.638662	6.763741								Ximaosteroid D_RT1	INCHIKEY:IFBLZPVQRIPRGD-UDPDITIQSA-N	C 28H 42O 7	490.3	10.55	0.03
6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT3					6.327535																				6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT3	INCHIKEY:XVFSRVJYTDFHHZ-GCMZYXHCSA-N	C 13H 22	178.2	22.73	0.47
Lycoperoside D_RT3			7.05402											6.320611	6.366923						4.998938				Lycoperoside D_RT3	HMDB:HMDB34484	C 39H 65NO 12	739.5	15.01	0.19
NCGC00180532-02!(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid_RT6	5.726645	7.346174	7.344097	6.622161	6.060562	6.258124	7.564023		7.27034	7.4704	6.94064	7.750617		5.622419	6.270437	7.301934	7.340983	7.037117		7.08367		7.806665	7.332166	6.508698	NCGC00180532-02!(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid_RT6	INCHIKEY:HTCUURQJNZBKIA-XFWSIPNHSA-N	C 11H 20O 4	216.1	15.94	0.1
11S-HOME(12E)_RT1									7.198514																11S-HOME(12E)_RT1	INCHIKEY:ONAMALXVRDKFRJ-GWKQRERASA-N	C 18H 34O 3	298.3	9.23	0.47
Santene_RT9				8.632181												8.616073			8.842144	8.882533					Santene_RT9	HMDB:HMDB38140	C 9H 14	122.1	23.8	0.07
N2,N2-Dimethylguanosine_RT5	6.31516	6.552673		6.568404	7.087413	6.549801		6.623783	6.696022		6.534773		6.698353	6.464903	6.483467	6.486938	6.609168	6.780505	6.941955	6.736264	7.058118		6.620071	5.836689	N2,N2-Dimethylguanosine_RT5	HMDB:HMDB04824	C 12H 17N 5O 5	311.1	9.99	0.09
Phlorizin_RT1	6.578798	6.314864	7.321105	6.867496	7.107734	6.385402		5.08125		4.966887			6.587336	6.395612	7.231229	6.505054	6.247053	6.46766	4.898378	5.518419	4.468987				Phlorizin_RT1	CASNO:60-81-1	C 21H 24O 10	436.1	6.11	0
DG 24:1_RT1							6.07894	6.317544	5.885154				6.571054	6.053741	5.77053		7.221632	6.394063	6.17455	6.54983	6.485635	4.916898	5.835321	6.049662	DG 24:1_RT1	INCHIKEY:MEWONGUYJHTZHQ-VBDJQIBTNA-N	C 27H 50O 5	454.4	11.26	0
Palmitamide_RT3														6.535476	6.956409		7.135689	6.965557		6.850662					Palmitamide_RT3	CASNO:629-54-9	C 16H 33NO	255.3	10.98	0.1
DG(18:1n9/0:0/18:3n6)	4.60417			4.815863										4.83836	6.788306				4.845108				4.589836		DG(18:1n9/0:0/18:3n6)	HMDB:HMDB56203	C 39H 68O 5	616.5	16.96	0.27
Brimonidine	6.717439	6.376209	6.575602	5.944282	6.262297	6.484305	6.336667	6.823266	6.565789	7.112208	6.651917	7.091413				4.71845	6.139266	6.259078	5.672831	6.819392	7.155222	6.6161	6.906977	6.766591	Brimonidine	HMDB:HMDB14627	C 11H 10BrN 5	291	1.09	0
5-(Morpholinomethyl)-3-(2-nitrobenzylidenamino)-2-oxazolidinone_RT1	6.671832													6.736204		6.504487	6.466027	6.439879							5-(Morpholinomethyl)-3-(2-nitrobenzylidenamino)-2-oxazolidinone_RT1	CASNO:183193-59-1	C 15H 18N 4O 5	334.1	10.16	0.14
Estriol_RT5		6.882705				7.293672	6.874611	7.169621		7.582984		7.577818		7.074142					7.064159	7.144301	7.335253		6.856739	6.846892	Estriol_RT5	CASNO:50-27-1	C 18H 24O 3	288.2	13.44	0.17
9,12-dioxo-dodecanoic acid_RT5		8.940426													9.040073		8.164234		9.332033	9.291077	9.29878	9.29937			9,12-dioxo-dodecanoic acid_RT5	INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N	C 12H 20O 4	228.1	15.76	0.02
Ustiloxin D								7.089494		6.439319		6.604122							6.302536	6.583727	7.010145		6.520502	4.927745	Ustiloxin D	HMDB:HMDB41054	C 23H 34N 4O 8	494.2	7.54	0.03
17-oxo-20Z-hexacosenoic acid_RT2							6.799921	7.993806		7.039801	7.311114	7.0571							7.938303	6.836797		7.550183	6.773164		17-oxo-20Z-hexacosenoic acid_RT2	INCHIKEY:KBDNHCBOCXMQNL-SSZFMOIBSA-N	C 26H 48O 3	408.4	15.07	0.21
Isodillapiole_RT3																				7.170292					Isodillapiole_RT3	HMDB:HMDB29470	C 12H 14O 4	222.1	15.74	0.47
9(10)-EpOME_RT8	8.936019			8.75432	8.273236								8.820915	9.116013		8.820189	9.508342	8.740625	7.905236		7.915812	7.930919			9(10)-EpOME_RT8	INCHIKEY:FBUKMFOXMZRGRB-XKJZPFPASA-N	C 18H 32O 3	296.2	11.06	0.02
Sorbitan laurate_RT8							6.309828	6.957493	6.673827	6.724817		5.639942					5.338193		5.575655	6.234173	6.369842	5.968856	6.103272	6.048864	Sorbitan laurate_RT8	HMDB:HMDB29885	C 18H 34O 6	346.2	17.52	0
(S)-2,3,4,5-tetrahydropyridine-2-carboxylate_RT1	9.068422	9.211693	9.216763	9.374756	9.437335	9.026709	9.292206	9.188767	9.142572	9.232864	8.890509	8.964497	8.824284	8.923311	9.087925	9.4318	9.433432	9.225406	9.329215	9.072826	9.164927	9.250492	9.19793	9.023263	(S)-2,3,4,5-tetrahydropyridine-2-carboxylate_RT1	HMDB:HMDB59657	C 6H 9NO 2	127.1	1.17	0.05
Ferulic acid 4-O-glucuronide_RT2	7.976536	7.568172	7.73345	8.052943			6.5106						7.285894	7.517494	7.56806			7.717307			6.396408				Ferulic acid 4-O-glucuronide_RT2	HMDB:HMDB41733	C 16H 18O 10	370.1	1.2	0.01
Pro-Glu-Lys	6.478119	6.711687	7.155884	6.195318	7.039368	5.791521	6.589681	6.74221	6.772664	4.538061	6.02574	6.505295	6.349886		6.19276	5.83367	6.486513	6.672516	6.551319	6.523017	6.584892	6.545838	6.812745	6.659473	Pro-Glu-Lys	INCHIKEY:VOZIBWWZSBIXQN-UHFFFAOYSA-N	C 16H 28N 4O 6	372.2	11.07	0.21
Ile-Pro-Lys_RT2	6.309414	6.272031	5.970544	5.682222	6.135062	5.801249	4.806102		5.13616	6.679508		6.730685		6.893487	6.876193		7.208931	7.158205	6.433048	6.669526	4.461958	6.992721	6.539811	6.53031	Ile-Pro-Lys_RT2	INCHIKEY:NLZVTPYXYXMCIP-UHFFFAOYSA-N	C 17H 32N 4O 4	356.2	5	0.6
Hydroxyvalerylcarnitine_RT4					7.61247											7.47721								7.005445	Hydroxyvalerylcarnitine_RT4	HMDB:HMDB13132	C 12H 25NO 5	263.2	15.61	0.62
Mulberrofuran P_RT1	7.61379	7.302988	7.561696	6.973425	7.155735	7.368598		4.804269	5.576801	4.353388						5.638216	6.862772	6.755356		6.389176	4.811756				Mulberrofuran P_RT1	HMDB:HMDB29235	C 34H 22O 9	574.1	1.16	0
LysoPC(20:4(5Z,8Z,11Z,14Z))_RT1		6.828457		6.48405		6.735316	7.896761			7.235361						7.207592					7.098757			6.897865	LysoPC(20:4(5Z,8Z,11Z,14Z))_RT1	HMDB:HMDB10395	C 28H 50NO 7P	543.3	12.95	0.96
Scillaren A_RT2	7.29528	7.346499	7.633237	7.117091	7.555556	7.330589										7.399068	7.16233	7.168451							Scillaren A_RT2	INCHIKEY:NXJOCELNFPGKIV-RJFIWVDJSA-N	C 36H 52O 13	692.3	12.54	0
Isorhamnetin 7-glucoside_RT3		6.076408	6.26201		6.736247	6.218714									6.31272	6.329718	7.351345	6.428136							Isorhamnetin 7-glucoside_RT3	INCHIKEY:YCUNOXSUHVGZRI-GCXDDFLKSA-N	C 22H 22O 12	478.1	8.53	0.01
G1Cer 31:2_RT2	7.609001	7.455162	7.547676	6.186219	5.770756	7.034833		4.501476	6.590329				5.513042	7.237607	7.464484	7.439479	6.927668	7.254766	7.342489	6.957771				5.033003	G1Cer 31:2_RT2	INCHIKEY:YMYIPVATCUBYBQ-CFEUFNTONA-N	C 37H 69NO 8	655.5	16.4	0
O-malonylcarnitine_RT5		6.774166																							O-malonylcarnitine_RT5	INCHIKEY:ZGNBLKBZJBJFDG-UHFFFAOYSA-N	C 10H 17NO 6	247.1	16.2	0.47
(+)-Gallocatechin_RT7										7.915401		7.552887												7.119696	(+)-Gallocatechin_RT7	HMDB:HMDB38365	C 15H 14O 7	306.1	7.67	0.03
9,12,15-Octadecatrien-1-ol_RT3			5.54032					5.600673	6.605657					6.02404	5.112502	6.480662	6.708018			5.785125					9,12,15-Octadecatrien-1-ol_RT3	INCHIKEY:IKYKEVDKGZYRMQ-IUQGRGSQSA-N	C 18H 32O	264.2	11.33	0.19
(4E,8E,9Me-d19:2)sphingosine_RT3	6.822932	6.680996	7.259654	6.297529	6.436833	6.807131	7.168811		7.845461		6.72327	6.970551	6.330209	6.570205	6.502658	6.880811	7.03272	7.140526	6.775415	7.126143	6.986253	6.494324	7.341987	7.270773	(4E,8E,9Me-d19:2)sphingosine_RT3	INCHIKEY:QCUHPIBMMDIRKL-JWBJMZHVSA-N	C 19H 37NO 2	311.3	15.16	0.5
Apigenin 7-(2''-acetyl-6''-methylglucuronide)	6.370492	6.157554	6.773476	6.701918	6.99477	6.322438	6.97168	6.95342	6.86933	6.790216	6.403384	6.535383	6.883865	6.720026	6.860282	6.479822	6.435146	6.56828	7.077364	6.76593	6.900806	7.092725	6.848445	6.906634	Apigenin 7-(2''-acetyl-6''-methylglucuronide)	INCHIKEY:UIAVWDXUPQFAJB-FZCUMBRGSA-N	C 24H 22O 12	502.1	6.42	0.02
Pivaloylcarnitine_RT4	8.264878		8.228455	8.144673	8.256346	8.022216				8.604494	7.872283	8.341573	8.021399	8.432796			8.350032		8.688127	8.721555	8.666011	8.648258	8.459066	8.342105	Pivaloylcarnitine_RT4	HMDB:HMDB41993	C 12H 23NO 4	245.2	10.84	0.01
PA(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))_RT1																			6.655732	5.48341					PA(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))_RT1	INCHIKEY:QUKUXCRNNYYJEK-NIEPMMMDSA-N	C 41H 71O 8P	722.5	11.6	0.17
Dioctyl hexanedioate_RT14		8.860543														8.854549									Dioctyl hexanedioate_RT14	HMDB:HMDB41619	C 22H 42O 4	370.3	25.42	0.56
Ethyl 3-mercaptobutyrate_RT1	7.140266		6.321647	6.865321		6.765288	6.78981	6.667521	6.773549	6.569673	6.470788	6.492382			6.86283	6.43853	6.334617	6.022056	6.379505	6.216801	6.396673		6.635768	6.58952	Ethyl 3-mercaptobutyrate_RT1	HMDB:HMDB32271	C 6H 12O 2S	148.1	0.97	0.81
NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one_RT2							8.148728									6.907704								6.439282	NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one_RT2	INCHIKEY:JQHCHMRMIDGIBW-UHFFFAOYSA-N	C 14H 22O 5	270.1	16.09	0.56
Asn-Pro-Arg_RT1							6.228803	6.055241											5.622537	6.111849	6.300126	6.520944	6.191583	5.298059	Asn-Pro-Arg_RT1	INCHIKEY:QXOPPIDJKPEKCW-UHFFFAOYSA-N	C 15H 27N 7O 5	385.2	12.79	0
Gamma-Tocotrienol_RT4	6.112961	6.852072	6.526523	5.127853	5.548936	6.564816	5.383948	7.026237	7.36411	7.148346		7.261743	7.695566	6.814209	7.226091	7.239801			6.64664	6.427789	6.87112		6.821658	5.072509	Gamma-Tocotrienol_RT4	HMDB:HMDB12958	C 28H 42O 2	410.3	16.18	0.37
Phosphonic acid, (2-chloroethyl)-_RT10	8.133559	8.10774	8.032443	8.205589	8.066588	7.887964	7.444156	7.350944	7.476779	7.603205	7.045958	7.206183	8.652112	8.420881	8.329643	7.813403	7.90578	7.870668	7.889142	7.811099	7.796685	7.572781	7.567561	7.519239	Phosphonic acid, (2-chloroethyl)-_RT10	CASNO:16672-87-0	C 2H 6ClO 3P	144	20.93	0
3-(8,11,14-Pentadecatrienyl)phenol_RT1								6.484596												5.89464	6.934909				3-(8,11,14-Pentadecatrienyl)phenol_RT1	HMDB:HMDB33862	C 21H 30O	298.2	12.55	0.29
Halaminol A_RT7		7.973241	7.997747	8.029967	8.020235	7.689185	8.003006	8.073811	7.891002	8.137877	7.718382	7.80206	7.7715	8.017984		7.959277	8.149648	8.215101	8.255966	8.305079	8.295868	8.263104	8.115604	7.961665	Halaminol A_RT7	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	25.43	0.08
9E,11Z-Hexadecadienal_RT6	7.279582					7.500747	7.320174	7.478037			7.447247	8.00633				7.800375		8.102529	7.755805	7.461009	7.387456			7.510114	9E,11Z-Hexadecadienal_RT6	INCHIKEY:YLYWMNJAJOQSGH-IGTJQSIKSA-N	C 16H 28O	236.2	15.55	0.26
N-desmethylrosiglitazone_RT2	7.655556	7.91002	7.930045	7.587434	7.597096	7.359325	7.886144	7.991758	7.879048	8.037185	7.801657	7.894084	7.568877	7.584356	7.660156	7.620159	7.880174	7.750576	7.866589	7.978951	7.938908	8.041136	7.968582	7.900181	N-desmethylrosiglitazone_RT2	HMDB:HMDB60980	C 17H 17N 3O 3S	343.1	16.03	0
Eremofukinone_RT2	7.708407	7.197153	8.29729	8.076809	7.968402	7.040294	8.183215	8.258745	8.008086	8.375871	6.872443		7.909983		8.131859	8.170581	8.473801	8.409568	8.446547	8.473778	8.432156	8.365491	8.290401	8.11746	Eremofukinone_RT2	HMDB:HMDB38119	C 15H 24O	220.2	10.78	0.14
Dichotellate B_RT2													9.046314												Dichotellate B_RT2	INCHIKEY:OKHPUUNJBPCHEJ-WFYRLPSZSA-N	C 26H 42O 4	418.3	3.08	0.47
Cluster of Hypaconitine_RT1												7.085427								6.923779		6.951086			Cluster of Hypaconitine_RT1	CASNO:6900-87-4	C 33H 45NO 10	615.3	9.26	0.65
Hypaconitine_RT1												7.085427								6.923779		6.951086			Hypaconitine_RT1	CASNO:6900-87-4	C 33H 45NO 10	615.3	9.26	0.65
Paromomycin_RT2																				6.923779					Paromomycin_RT2	HMDB:HMDB15490	C 23H 45N 5O 14	615.3	9.38	0.47
Dehydrophytosphingosine_RT6	7.901154	7.802509	7.992086	7.694354	7.877919	7.855659	8.216212	8.389713	8.237431	8.518919	8.121175	8.444917	6.912452	7.064248	7.56491				8.147107	8.151499	8.14218				Dehydrophytosphingosine_RT6	HMDB:HMDB38057	C 18H 37NO 3	315.3	13.52	0
13-hydroxy-docosanoic acid_RT3																			7.112237						13-hydroxy-docosanoic acid_RT3	INCHIKEY:BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C 22H 44O 3	356.3	14.2	0.47
PI(15:0/0:0)	6.065378	6.432856	6.585583	5.97032	6.636663	5.779466	5.187752	6.126175	6.323699		4.84188	4.990355	6.738639	6.723634	6.999906	5.17767		5.26018				5.696833		6.32763	PI(15:0/0:0)	INCHIKEY:YTPSPOLSRATOLZ-PBSRCNNXSA-N	C 24H 47O 12P	558.3	12.81	0
Oxyacanthine_RT2									6.957468		7.902284						6.964844		6.373585						Oxyacanthine_RT2	HMDB:HMDB30172	C 37H 40N 2O 6	608.3	10.02	0.67
O-Demethylfonsecin_RT1	7.422578	7.434999	7.631094		7.430412	7.336694	6.313004	7.101975	6.885059	7.082439	6.935745	6.853632	7.245254	7.440547	7.626312	6.992534	7.135497	7.081611	6.096062	6.79581	4.963417	6.22429	7.099683	6.968543	O-Demethylfonsecin_RT1	HMDB:HMDB33649	C 14H 12O 6	276.1	1.55	0.2
3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT4									7.202061											4.500731	4.621315			7.447825	3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT4	HMDB:HMDB38964	C 13H 18O 7	286.1	14.94	0.59
15(16)-EpODE_RT18										7.112809		7.028741							7.292994						15(16)-EpODE_RT18	HMDB:HMDB10206	C 18H 30O 3	294.2	16.18	0.23
Lupeol acetate_RT8				6.549165	5.288802										6.743247			6.252028							Lupeol acetate_RT8	INCHIKEY:ODSSDTBFHAYYMD-YOJQYFTNSA-N	C 32H 52O 2	468.4	19.68	0.55
N-(3S-hydroxy-butanoyl)-homoserine lactone_RT4			7.298768	7.272305	7.528846	6.865163	7.17614	7.204174	7.175592	7.389427			7.09357	6.905691							7.727757				N-(3S-hydroxy-butanoyl)-homoserine lactone_RT4	INCHIKEY:FIXDIFPJOFIIEC-ZBHICJROSA-N	C 8H 13NO 4	187.1	9.89	0.28
Butyl butyryllactate_RT2		8.622917	7.954624	8.088966		7.7113	8.165792		8.182184	7.117601	6.945021	7.482192	7.837228		7.89175		8.35297	7.249756	8.811306	8.665732	8.409763	8.752854	8.439782	7.473757	Butyl butyryllactate_RT2	INCHIKEY:NORZZKKLCYMBBF-UHFFFAOYSA-N	C 11H 20O 4	216.1	10.87	0.31
methyl 11-hydroperoxy-5,8,12,14,17-eicosapentaenoate_RT11	9.545699																								methyl 11-hydroperoxy-5,8,12,14,17-eicosapentaenoate_RT11	INCHIKEY:FJAXIOQOBQWBDS-ZOZYKHBLSA-N	C 21H 32O 4	348.2	22.28	0.47
4'-N-desmethylolanzapine	5.983965	6.084681	6.496681	7.111083	6.449226	5.366358		5.033569					5.491426		5.71679	5.393004		5.612449		4.19509					4'-N-desmethylolanzapine	HMDB:HMDB60959	C 16H 18N 4S	298.1	1.22	0
SC-1	6.269433	6.658765	6.534681	6.671898	6.799765	6.204349	6.779437	6.61673	6.701427	6.953311	6.281346	6.757058	6.650842	6.264981	6.408169	6.672413	6.447437	5.989251	6.928251	6.836199	6.284306	6.987037	6.82394	6.555745	SC-1	CASNO:839707-37-8	C 27H 25F 3N 8O 2	550.2	8.94	0.56
Phytosphingosine_RT3					6.400612	5.856001	6.708009	6.33821						5.839659				7.500447		6.840906			6.599688	6.393546	Phytosphingosine_RT3	CASNO:554-62-1	C 18H 39NO 3	317.3	11.95	0.65
Phytuberin_RT7							7.734599	7.595083		7.689783									7.622185				7.530768		Phytuberin_RT7	HMDB:HMDB35754	C 17H 26O 4	294.2	15.99	0.35
Cluster of 2-Hydroxyestrone, 2-methyl ether, dimethylethylsilyl-_RT1	8.264543	7.247227	7.75235	7.176054	7.097483	7.222445							6.955289	8.17656	7.170685	6.889197	6.964956	7.118976	4.541678						Cluster of 2-Hydroxyestrone, 2-methyl ether, dimethylethylsilyl-_RT1	INCHIKEY:MTNKKQOJCMXNIM-KEUPOLSOSA-N	C 23H 34O 3Si	386.2	10.94	0
2-Hydroxyestrone, 2-methyl ether, dimethylethylsilyl-_RT1	8.264543	7.247227	7.75235	7.176054	7.097483	7.222445							6.955289	8.17656	7.170685	6.889197	6.964956	7.118976	4.541678						2-Hydroxyestrone, 2-methyl ether, dimethylethylsilyl-_RT1	INCHIKEY:MTNKKQOJCMXNIM-KEUPOLSOSA-N	C 23H 34O 3Si	386.2	10.94	0
MLS000736869-01!	6.775072	6.524867				6.658493								6.721439		6.328123		6.348991							MLS000736869-01!	INCHIKEY:YCLAQLTVHNAEEQ-UHFFFAOYSA-N	C 22H 30N 2O 4	386.2	10.98	0.33
4(15)-Hirsutene_RT7														6.57022		7.148347									4(15)-Hirsutene_RT7	INCHIKEY:XEORYLRYWDQOAT-KYEXWDHISA-N	C 15H 24	204.2	10.97	0.52
(5R,6S)-2'-Deoxyuridine glycol_RT1	7.235216	6.434744	6.422013	6.484291	6.613895	6.642862	6.323275	5.788878	6.419405	6.241933		4.550292	7.307975	7.329383	7.296179	6.763556	7.549327	7.311527	6.48547	5.825836	6.12356	6.418914	5.797004		(5R,6S)-2'-Deoxyuridine glycol_RT1	CASNO:109430-58-2	C 9H 14N 2O 7	262.1	0.96	0
Ser-Leu_RT1	9.051078	8.888382	9.139729	9.424157	8.516457	8.612492	6.461657	6.18456	6.631535	6.336922	5.681197	5.895176	9.282495	8.970024	9.370409	9.040672	7.47737	8.616692	9.176912	8.678707	6.6698	7.304405	5.828399	5.071486	Ser-Leu_RT1	CASNO:6665-16-3	C 9H 18N 2O 4	218.1	1.21	0
Isobutyl 2-furanpropionate_RT1													7.712458												Isobutyl 2-furanpropionate_RT1	HMDB:HMDB37734	C 11H 16O 3	196.1	8.7	0.47
6-[5]-ladderane-1-hexanol_RT12	7.72491						6.966565			7.151716			7.42873								7.579725				6-[5]-ladderane-1-hexanol_RT12	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	12.92	0.8
lysoDGTS 18:0			6.489233																						lysoDGTS 18:0	INCHIKEY:KXGHEXMEIBRLPG-UHFFFAOYNA-N	C 28H 55NO 6	501.4	14.75	0.47
2,3-Butanediol glucoside_RT1	6.194048	6.740589	6.919068												6.837346			6.727347	6.128504						2,3-Butanediol glucoside_RT1	HMDB:HMDB40822	C 10H 20O 7	252.1	1.25	0.07
(24R)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT11											8.85544														(24R)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT11	INCHIKEY:QBLPQGCPHVNTFS-CKSCWITQSA-N	C 26H 42O 4	418.3	25.33	0.47
Dinor-PGF2alpha_RT13			6.72405		7.287873												5.352024		4.562938				4.647257		Dinor-PGF2alpha_RT13	INCHIKEY:IDKLJIUIJUVJNR-XJEQWDHQSA-N	C 18H 30O 5	326.2	13.76	0.68
N-Trifluoroacetyladriamycin_RT2				6.370227	5.328568			7.250345	7.159457		5.521857	7.200139	6.770051				6.5086	6.336725	7.25318		7.459471	7.36167	7.499327	7.079636	N-Trifluoroacetyladriamycin_RT2	HMDB:HMDB61164	C 29H 28F 3NO 12	639.2	17.58	0.16
N-acetyl-LTE4_RT1		7.198014	8.262203	7.048526	7.763362	7.239643		8.537899	7.696363	8.500237	7.748161	8.024694	7.766124					7.402074	7.943312		8.527496	7.959348	7.970963		N-acetyl-LTE4_RT1	INCHIKEY:BGGYAYMMFYBWEX-HXDOPMNESA-N	C 25H 39NO 6S	481.2	7.89	0.53
PG(14:1(9Z)/22:1(11Z))_RT5	7.696046	8.006039	8.132528	8.071506	7.9082	7.282061	7.140089	7.547026		6.626861			8.51063	8.099195	8.332978		7.205404	7.708689	7.564206	7.65803	7.550457	7.073478	7.246323		PG(14:1(9Z)/22:1(11Z))_RT5	INCHIKEY:CYYXTKQWVDFHKU-DZBISSLWSA-N	C 42H 79O 10P	774.5	19.76	0
Fludiazepam_RT3										7.253378	7.557884	7.062861												7.323047	Fludiazepam_RT3	HMDB:HMDB15513	C 16H 12ClFN 2O	302.1	6.42	0
N-hydroxy arachidonoyl amine_RT2	6.255344	6.002501		6.236071					6.253712				6.321693	6.686843				6.652428	6.060074	6.110128	5.670346	6.329177			N-hydroxy arachidonoyl amine_RT2	INCHIKEY:DWUNPFBWVHLUMP-DOFZRALJSA-N	C 20H 33NO 2	319.3	11.96	0.76
Avocadynofuran_RT5	7.011995		6.6947	7.076197	6.562606					8.039321						6.742961	7.194561	7.678472	7.125028						Avocadynofuran_RT5	HMDB:HMDB30933	C 17H 26O	246.2	10.54	0.25
(R)-Roscovitine_RT3	5.815592	6.191992						6.556618	6.551833	6.814382		6.584919					6.447957	6.504889		6.076581	6.061988		6.624269	6.660697	(R)-Roscovitine_RT3	CASNO:186692-46-6	C 19H 26N 6O	354.2	15.48	0.27
lysoDGTS 24:1_RT1	7.857777													7.53238			8.033969		6.895553						lysoDGTS 24:1_RT1	INCHIKEY:MZKIBUZHFKHIBM-WUKNDPDINA-N	C 34H 65NO 6	583.5	10.93	0.7
2,6-Dimethoxybenzoic acid_RT2	7.856683		7.827034	7.734201	7.858818		7.128867			7.942369	7.278424	7.601492	6.905935									7.052914			2,6-Dimethoxybenzoic acid_RT2	HMDB:HMDB29273	C 9H 10O 4	182.1	6.46	0.02
lysoPE 16:3_RT3	6.484358	6.226868	6.385429	6.718771	6.577012					6.656676					6.816321	6.819507	6.681891	6.689965				6.757399	6.666392		lysoPE 16:3_RT3	INCHIKEY:WZFRFRNRQLQJOR-CQXHLCGLNA-N	C 21H 38NO 7P	447.2	11.33	0.1
PE(20:1(11Z)/14:1(9Z))_RT3							8.573881		8.148725						7.185829										PE(20:1(11Z)/14:1(9Z))_RT3	HMDB:HMDB09251	C 39H 74NO 8P	715.5	15.4	0.02
Limocitrol 3-glucoside		5.449422	5.911005	5.764206	5.537465	5.611221	6.377672	6.721919	6.431771	6.465504	6.888804	6.170431		4.872007	5.182441	5.884891	5.969836	5.51381	6.921306	7.055219	6.826699	4.603025	5.543742	6.013366	Limocitrol 3-glucoside	HMDB:HMDB37690	C 24H 26O 14	538.1	2.75	0
MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT1	5.564664	6.181397	6.31958	6.892927	6.508288	7.782047									5.886848	6.063764	5.867457	5.343606							MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT1	INCHIKEY:ZQAWQVWCKYGMNE-CVIBNLPVSA-N	C 23H 26ClF 3N 2OS	470.1	1.03	0
Drofenine_RT2	5.471435	5.844981	5.821892	5.997097	5.309694		5.92567	6.617373	6.407739	6.242869	5.124672	6.282234		6.486026	6.525994	5.831271	6.017468	5.648322	6.39918	6.88763	6.53195	6.625732	6.908219	6.73079	Drofenine_RT2	CASNO:1679-76-1	C 20H 31NO 2	317.2	16.7	0.05
Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT1					6.079762		6.813688	6.579506	6.696594	6.804896	6.294719	6.566359	6.657465	5.458736	6.219572				6.530701	6.379725	6.636422	6.951908	7.036183	6.544696	Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT1	HMDB:HMDB38329	C 20H 31NO 14	509.2	1.29	0
PG 41:10	6.126687	6.856956	7.302249	5.802873	6.309635	5.158948		6.138732		6.619396		6.61868	7.410728	7.031183	7.199797	5.989818	5.952371	6.388848	6.412826	5.211991	4.460799		6.268609	5.499767	PG 41:10	INCHIKEY:BIIWJTBIYQLMFD-BEHVKGGKSA-N	C 47H 73O 10P	828.5	16.02	0.07
(R)-beta-bisabolene_RT11		8.187489			8.12607																				(R)-beta-bisabolene_RT11	INCHIKEY:XZRVRYFILCSYSP-HNNXBMFYSA-N	C 15H 24	204.2	22.7	0.56
NCGC00384670-01!2-(1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one_RT2	6.091299	6.248682	6.218306	4.866856	6.723149	6.301841	6.08859	6.250481	6.12447	6.666121	6.547055	6.646847		6.249244	6.343516	6.408626	6.508081	6.515088	6.745694	6.3476	6.520932	6.429253	5.705228	5.247949	NCGC00384670-01!2-(1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one_RT2	INCHIKEY:AWCDBKHWVKLXEE-UHFFFAOYSA-N	C 13H 14O 5	250.1	11.31	0.36
3-hydroxypalmitic acid methyl ester_RT3										7.225572		7.441178								7.382643	7.642777			7.703944	3-hydroxypalmitic acid methyl ester_RT3	INCHIKEY:YBTWUESFQWFDMR-UHFFFAOYSA-N	C 17H 34O 3	286.3	11.44	0.2
Xeniolit A_RT5								7.597232		7.183049	6.734039	7.141223					6.955932		6.947087			7.214109	7.361653	7.276419	Xeniolit A_RT5	INCHIKEY:ZHNTWXWAMWPYNI-ISMBWBSXSA-N	C 20H 28O 4	332.2	14.58	0.02
MG(0:0/18:1(11Z)/0:0)_RT9												6.69802													MG(0:0/18:1(11Z)/0:0)_RT9	HMDB:HMDB11536	C 21H 40O 4	356.3	22.16	0.47
Pentadecanal_RT5							7.27497	7.578714	7.78245	6.951731		7.329154	7.075511				7.993185	7.820943	7.665553	7.558414	7.64992	7.602428	7.62785	7.477908	Pentadecanal_RT5	HMDB:HMDB31078	C 15H 30O	226.2	11	0
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]_RT5	5.915184	6.176207	6.22262	6.602808	6.562439	5.895034	7.392553	8.235068	7.681881	7.690332	8.029049	7.791402		6.588165			4.789475		7.780708	7.848341	7.736586	7.632618	7.907149	7.695141	Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]_RT5	HMDB:HMDB33138	C 20H 28O 12	460.2	14.05	0
Triptohypol F_RT2			6.594884										7.532196		6.884584		5.196904	4.969852							Triptohypol F_RT2	HMDB:HMDB35495	C 31H 52O 2	456.4	14.49	0.07
1-Heptanamine_RT2			8.222947																						1-Heptanamine_RT2	CASNO:111-68-2	C 7H 17N	115.1	16.17	0.47
hexyl dodecanoate_RT6	7.249425	6.866201	7.190365	6.950658	6.595352	6.999507	6.720338	7.539307	6.830736	6.692492	6.897692	6.741282	7.109327	6.988947	7.188034	7.209738		6.81136	6.771091		7.379577	6.953905	6.862906	7.187693	hexyl dodecanoate_RT6	INCHIKEY:CMBYOWLFQAFZCP-UHFFFAOYSA-N	C 18H 36O 2	284.3	17.41	0.77
Ombuoside_RT6	6.223883	5.898393	6.371534	6.262225	6.29882	6.616452							6.116429	6.138846	6.146022	6.000145	6.62086	6.42511							Ombuoside_RT6	INCHIKEY:VVSFMIXQNYRGMG-KIWIUEIVSA-N	C 29H 34O 16	638.2	20.79	0
(S)-4',5,7-Trihydroxy-3'-prenylflavanone_RT2																						6.526516			(S)-4',5,7-Trihydroxy-3'-prenylflavanone_RT2	HMDB:HMDB29866	C 20H 20O 5	340.1	8.05	0.47
5-Hydroxytryptophol glucuronide_RT2									7.879374															7.889187	5-Hydroxytryptophol glucuronide_RT2	HMDB:HMDB13200	C 16H 21NO 7	339.1	14.84	0.56
1,3-Octadiene_RT4														8.407252											1,3-Octadiene_RT4	HMDB:HMDB40966	C 8H 14	110.1	11.31	0.47
tBuO-val-hexanoate (tert-butyl hexanoylvalinate)_RT2	6.99921	6.488644															7.239372				6.548321				tBuO-val-hexanoate (tert-butyl hexanoylvalinate)_RT2	INCHIKEY:NVXHLYRVFXNJGK-UHFFFAOYSA-N	C 15H 29NO 3	271.2	12.72	0.41
Cluster of (25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT5		6.983272					4.784705	6.493194	7.193895	6.934088			8.315588								8.671073		7.121144	5.345964	Cluster of (25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT5	HMDB:HMDB34555	C 31H 50O 2	454.4	13.99	0.82
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT5		6.983272								6.333113			8.315588								8.648737			4.94026	(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT5	HMDB:HMDB34555	C 31H 50O 2	454.4	13.99	0.75
Nb-Arachidoyltryptamine_RT7		6.983272					4.784705	6.493194	7.193895	6.808786			8.315588								8.671073		7.121144	5.345964	Nb-Arachidoyltryptamine_RT7	HMDB:HMDB40817	C 30H 50N 2O	454.4	13.7	0.81
2-methylbacteriohopane-32,33,34,35-tetrol_RT3	9.206631	8.728656	8.90947	8.504482	8.643008	9.059654	8.527693	8.389087	9.296486	8.921374	9.121949	8.681114	8.532789	9.077866	9.135264	9.242661	8.738477	9.005195	8.297338	8.192017	8.943592	7.800987	8.525374	9.236328	2-methylbacteriohopane-32,33,34,35-tetrol_RT3	INCHIKEY:PUIJQPKZJCMHTP-VNTKYKRPSA-N	C 36H 64O 4	560.5	10.9	0.65
3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT3	6.482533	7.012391	7.072187	6.664874	7.202481		7.321963	6.504621	7.109347	6.36803	6.486812	6.450003	7.844964	7.127303		7.422116	6.991524	7.655411	6.726403	7.01945	7.120382	6.251872	5.613314	6.117285	3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT3	HMDB:HMDB36404	C 32H 52O 3	484.4	13.34	0.29
lysoDGTS 26:4_RT2						7.811729											8.046168	7.850324	7.747496						lysoDGTS 26:4_RT2	INCHIKEY:UMHLXMZHFZJZBP-LIJGZOPENA-N	C 36H 63NO 6	605.5	10.71	0.12
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone_RT2	7.866999		7.962421	8.010381	8.106711	8.105049	8.348128	7.909772	7.797503	7.907016			8.4451	8.388284	8.603599	7.826426	7.994994		7.937077	7.823409	7.22122	7.873001	7.632614		2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone_RT2	HMDB:HMDB41286	C 10H 12O 5	212.1	2.49	0.06
Azelaic acid_RT5	7.512508	6.999876	7.089108	7.370602	7.183306			6.668403		8.155124			7.836957				7.023387	7.584588	7.343545	7.127217	8.15291				Azelaic acid_RT5	CASNO:123-99-9	C 9H 16O 4	188.1	10.76	0.36
20,14-retro-retinoic acid_RT8	7.071499		6.903676	6.840807			7.953193		7.863542			7.825821													20,14-retro-retinoic acid_RT8	INCHIKEY:MOVUUAMFNFXGHB-CISKFWAASA-N	C 20H 28O 2	300.2	16.66	0.12
Tetracosanedioic acid_RT9	7.960798															7.944534									Tetracosanedioic acid_RT9	INCHIKEY:QXGVRGZJILVMDF-UHFFFAOYSA-N	C 24H 46O 4	398.3	23.01	0.56
Homomangiferin	6.704751	6.809436	6.354632	7.130714	6.311703	6.566754																			Homomangiferin	HMDB:HMDB41258	C 20H 20O 11	436.1	2.89	0
Artonin D_RT2							5.928138	6.358731		6.091774	6.590201								7.081576	6.71437		6.938125	6.401398	6.665998	Artonin D_RT2	HMDB:HMDB35961	C 40H 36O 10	676.2	11.15	0.01
Santene_RT8	8.582586	8.673228	8.680408		8.749738																				Santene_RT8	HMDB:HMDB38140	C 9H 14	122.1	22.67	0
15-dehydro-prostaglandin I2_RT1	7.273753	6.970105	7.496408	7.200892		7.426351	6.96837	6.867475	7.335842	7.275458	6.737678	7.250445	7.763623			7.594716	9.342689	8.116548	8.043315	7.464332	6.880371			7.353553	15-dehydro-prostaglandin I2_RT1	INCHIKEY:YCLHGWBUIYKBPM-ABXKVQRYSA-N	C 20H 30O 5	350.2	7.44	0.07
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT1								6.76144		6.513535		5.388922							5.597638	5.769943	5.76166	5.525652	5.173318		2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT1	INCHIKEY:MMMJHIANFCEHGC-VKIHGLMJSA-N	C 21H 38O 13	498.2	6.67	0.21
11,12,15-trihydroxy palmitic acid_RT2	6.817645	6.792982	6.502068		5.388638	5.474129	6.684255	6.96463	6.814693	7.139147	6.188265	7.209784				6.357078	6.663322	6.007688	7.011477	6.845414	6.861632	7.159747	6.662885	6.64168	11,12,15-trihydroxy palmitic acid_RT2	INCHIKEY:SVZYWAXPIAVKCO-UHFFFAOYSA-N	C 16H 32O 5	304.2	16.17	0
Captopril-cysteine disulfide_RT12																			7.941748						Captopril-cysteine disulfide_RT12	HMDB:HMDB60562	C 12H 20N 2O 5S 2	336.1	13.09	0.47
4-Ketonostoxanthin 3-sulfate				6.804606	7.161673	7.105751	6.063468	5.94756	6.724763	6.463348			6.833432		6.933089		6.727169	6.468758				6.044799	4.633785		4-Ketonostoxanthin 3-sulfate	INCHIKEY:JKJZJRPRODXSEA-RVNWIQJRSA-M	C 40H 53NaO 8S	716.3	12.31	0.02
L-2,3-Dihydrodipicolinate_RT1	6.877511	6.778263	6.775794	7.108357	7.425254	7.198915	7.005497	7.063358	6.927799	7.600788	7.245889	7.420553	6.819889	6.882263	6.997478	7.309913	7.258855	7.446805	7.221701	7.332484	7.258156	7.320458	7.164194	7.190813	L-2,3-Dihydrodipicolinate_RT1	HMDB:HMDB12247	C 7H 7NO 4	169	0.94	0
Taccalonolide A							5.068462						5.48068	5.422468	6.700422	7.463479		5.592893							Taccalonolide A	INCHIKEY:PTTJLTMUKRRHAT-BZOJPZSWSA-N	C 36H 46O 14	702.3	15.58	0.05
p-Bromophenylacetic acid_RT2			5.608917	5.83358	5.151233	5.77277								6.013412	6.079385	5.346085	6.726984	6.324813		5.641009					p-Bromophenylacetic acid_RT2	CASNO:1878-68-8	C 8H 7BrO 2	214	1.63	0.02
(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol	7.168812	6.844065	7.406032		7.42753	7.631077										7.263871	7.273903	7.252494							(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol	INCHIKEY:ZFWQCKSSHUJFRW-VPTWQCGOSA-N	C 27H 42F 2O 4	468.3	15.84	0
PE(13:0/19:1(9Z))_RT4															7.189941										PE(13:0/19:1(9Z))_RT4	INCHIKEY:VRFLBKDYCLYNCT-QEJMHMKOSA-N	C 37H 72NO 8P	689.5	15.04	0.47
5,7,4'-Trihydroxy-6,3',5'-trimethoxyisoflavone 7-O-glucoside			4.966702										6.81278	5.147699	6.163468					5.377325					5,7,4'-Trihydroxy-6,3',5'-trimethoxyisoflavone 7-O-glucoside	INCHIKEY:IQTVXXFPZRQDQT-GEWYRSRISA-N	C 24H 26O 13	522.1	7.54	0
4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside_RT2			5.300446	5.658319			6.70266	6.748167	5.961323	6.05055	6.869184	6.470815	5.825881		4.894899				5.780232	6.014265	5.76854	6.785949	6.689423	6.598032	4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside_RT2	HMDB:HMDB34862	C 15H 20O 9	344.1	6.39	0
Tri(2-chloroethyl) phosphate_RT1															7.579216										Tri(2-chloroethyl) phosphate_RT1	CASNO:115-96-8	C 6H 12Cl 3O 4P	284	3.04	0.47
Diflorasone_RT1	7.515578	7.456694	7.491969	7.343286	7.311182	7.278691				6.864732			7.589757	7.512983	7.619947	6.639842	7.065516	7.361513		7.481112		7.396529	7.447646	7.120996	Diflorasone_RT1	HMDB:HMDB14368	C 22H 28F 2O 5	410.2	7.39	0
Asticolorin C_RT3							6.630693	6.858014	6.668192	6.728534	6.958966	7.059997							7.102197	6.708579	6.329965	6.945097	6.875836	6.855434	Asticolorin C_RT3	HMDB:HMDB30135	C 33H 28O 9	568.2	13.66	0
N-Tetradecanoyl-DL-homoserine lactone_RT4	8.35327	8.119352	8.402452	8.267941	8.326379	8.428975	6.844077	6.984316	7.607717		7.343467	7.721501	7.965133	8.070247	8.008739	8.383444	8.576691	8.51428	7.863626	7.759675	7.876988		7.693629	7.280834	N-Tetradecanoyl-DL-homoserine lactone_RT4	CASNO:98206-80-5	C 18H 33NO 3	311.2	9.59	0
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside_RT1							6.436491	6.494043				6.192662	6.477343							6.337838		6.438594		6.272887	(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside_RT1	HMDB:HMDB41187	C 11H 20O 7	264.1	9.33	0.31
Mibefradil_RT1	6.915968	6.968323	6.751838	6.538798	6.942295	6.82961	6.760169	6.119306	6.80371	5.841914	5.304936	6.456827	6.42216		6.406659	6.978348	7.622929	6.728396	6.015247	6.767561	6.733309	6.925586	7.311278	6.79016	Mibefradil_RT1	CASNO:116644-53-2	C 29H 38FN 3O 3	495.3	10.75	0.03
Cassiachromone_RT1					5.238773		6.742128	6.968626	6.715152	6.778372	7.029717	6.952978	5.89092	5.024011	5.601266	5.204891	5.192203	5.534647	6.917876	6.955215	6.937294	6.586173	6.806052	6.704528	Cassiachromone_RT1	HMDB:HMDB30813	C 13H 12O 4	232.1	7.11	0
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid_RT2			6.639448						7.5215					6.759637		6.777954	6.796732		6.445679	6.923873	7.020362	6.524223			3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid_RT2	INCHIKEY:LZWRAFYETDCSJK-RWRBFAGBSA-N	C 24H 38O 6	422.3	11.8	0.37
9-Eicosenoic acid_RT3	6.818622	8.285866	7.044406		7.57656	7.704272	7.085509	7.306574	8.650654	7.337389	7.046401	7.224936	7.909375			6.687622	7.665123	7.390998	7.687118	7.336034	7.219453	7.448718	7.459547	8.037184	9-Eicosenoic acid_RT3	INCHIKEY:LQJBNNIYVWPHFW-VAWYXSNFSA-N	C 20H 38O 2	310.3	15.71	0.81
Phe-Asp-Lys	7.080313	7.350475	7.368998	5.874218	7.451303	5.986804	6.345372	6.050452	6.453046				7.003182		6.968947	7.190737	5.481294	5.809567	6.351824	6.069477	6.192741				Phe-Asp-Lys	INCHIKEY:WIVCOAKLPICYGY-UHFFFAOYSA-N	C 19H 28N 4O 6	408.2	12.96	0.01
7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene_RT1										7.477633									6.709719						7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene_RT1	INCHIKEY:DSFNZXRWOVOIGV-SSSJZJDXSA-N	C 17H 28	232.2	10.18	0.51
Mahaleboside_RT1		5.946424	6.124159	6.001081	5.977416	5.748159	7.558555	7.614222	7.112698	7.250249	7.776124	7.419437	6.152159		5.537881	6.078733	5.745948	5.944666	7.279086	7.436784	7.146127	5.742154	6.644575	7.345642	Mahaleboside_RT1	HMDB:HMDB32984	C 15H 16O 8	324.1	2.76	0
tosufloxacin tosilate	6.066542	5.930339	5.390583	5.856482	6.107774	6.129224								5.876969	5.234031	6.168248	6.899466	6.432947	5.064404						tosufloxacin tosilate	INCHIKEY:WUWFMDMBOJLQIV-UHFFFAOYSA-N	C 19H 15F 3N 4O 3	404.1	8.33	0
Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT3							7.356536	7.275022	7.182934											7.355864					Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT3	CASNO:788127-72-0	C 15H 26O 6	302.2	15.81	0
2,3'-Dinitro-N'-4-((1-methyl-1H-imidazol-2-yl)thio)benzylidene)benzohydrazide_RT1			6.010841	5.627222	5.045234	6.076617		6.178606		6.637861		6.586596		6.354657	5.868045		6.485434	6.559801	6.619626	6.746778	5.870805	6.420079		4.983737	2,3'-Dinitro-N'-4-((1-methyl-1H-imidazol-2-yl)thio)benzylidene)benzohydrazide_RT1	CASNO:298218-73-2	C 18H 14N 6O 5S	426.1	1.39	0.61
Cluster of 24,24-Difluoro-1,25,26-trihydroxyvitamin D3	7.288837	6.943094	5.993086	5.43261	5.394773	6.93554		4.503414	6.833136	6.195214			7.030281	6.511948	6.77507	7.088964	6.91642	7.647656					5.003228		Cluster of 24,24-Difluoro-1,25,26-trihydroxyvitamin D3	INCHIKEY:NVLXCHQJLPXKLB-AKYQOPFMSA-N	C 26H 42F 2O 4	456.3	13.44	0
24,24-Difluoro-1,25,26-trihydroxyvitamin D3	7.045007	6.943094	5.556485		5.097201								6.785784	6.511948	6.191212		5.334256								24,24-Difluoro-1,25,26-trihydroxyvitamin D3	INCHIKEY:NVLXCHQJLPXKLB-AKYQOPFMSA-N	C 26H 42F 2O 4	456.3	13.44	0
N-docosahexaenoyl glutamine_RT1	6.921914		5.556485	5.43261	5.097201	6.93554		4.503414	6.833136	6.195214			7.030281	6.511948	6.77507	7.088964	6.91642	7.647656					5.003228		N-docosahexaenoyl glutamine_RT1	INCHIKEY:WBPJNGNLQDHVDT-PJEZTNATSA-N	C 27H 40N 2O 4	456.3	13.29	0.01
Asn-Phe-Lys_RT1							6.780916	6.51211		6.901889	6.735205	6.737569		7.072846				6.783238				6.732022			Asn-Phe-Lys_RT1	INCHIKEY:RVHGJNGNKGDCPX-UHFFFAOYSA-N	C 19H 29N 5O 5	407.2	7.5	0.16
NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-one_RT2							7.080298	5.698012									5.27344			6.441727		4.997379	5.024352		NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-one_RT2	INCHIKEY:VKRXLYDRMJTDGD-UHFFFAOYSA-N	C 20H 22O 5	342.1	12.06	0.24
Lys-Phe-Lys_RT1	5.417438						5.066034	5.512083		5.116345		7.170317		4.872432	4.206704			4.958677				5.622643		5.075049	Lys-Phe-Lys_RT1	INCHIKEY:AZOFEHCPMBRNFD-UHFFFAOYSA-N	C 21H 35N 5O 4	421.3	8.82	0.39
Fucosterol_RT2							5.651759	5.949061	5.762454	6.39935		4.980121									5.286156		5.416078		Fucosterol_RT2	HMDB:HMDB30021	C 29H 48O	412.4	20.76	0.02
Spiromesifen_RT2			6.805033	6.186625	5.903272	6.352896	6.640902	6.97479	6.681106	7.046053	7.100525	7.075658	7.563451	7.665184	7.372239	6.192149	7.16725	7.230205	7.302282	7.697991	7.62894	7.300964	7.560941	7.451698	Spiromesifen_RT2	CASNO:283594-90-1	C 23H 30O 4	370.2	1.58	0
Spirolide C								4.498741		5.921886		5.490198							5.011358	4.6722	6.144021	6.848579	5.294609	6.102383	Spirolide C	HMDB:HMDB38344	C 43H 63NO 7	705.5	14.05	0
MGDG 36:4	6.237003	5.241314	7.136952	7.964548	7.213714		7.012049	7.10822	5.077189	6.877812				7.217915	8.093359		7.478875		7.134969	7.352466	5.718915	6.786115	7.493992	6.470474	MGDG 36:4	INCHIKEY:UWPWDNWMPHNUFO-WAMQSWCLSA-N	C 45H 78O 10	778.6	17.26	0.81
NCGC00384996-01!_RT2	6.105934	5.707086	5.750314	4.84252	6.155865	6.045762	6.973404	6.821128	6.868812	6.476907	6.414111	6.684784	6.314583	6.462129	6.172163	5.949729	6.010388	6.19112	6.468019	6.729408	6.870324	7.238705	7.127061	6.711228	NCGC00384996-01!_RT2	INCHIKEY:DTAYYQSEJFBYEB-UHFFFAOYSA-N	C 22H 20O 9	428.1	6.41	0
24-Acetyl- 25-cinnamoylvulgaroside_RT3	5.213943	5.446887	5.476258	5.734762	5.289438		6.31111	6.372698	5.182715	6.634578	6.170746	6.503193	5.354773	6.262772	6.159137	6.14079	6.480294	6.462437	6.979153	6.385235	6.561559	6.345359	6.593332	6.609189	24-Acetyl- 25-cinnamoylvulgaroside_RT3	HMDB:HMDB41368	C 36H 48O 8	608.3	16.42	0
(6E,8E)-4,6,8-Megastigmatriene_RT2						8.002752								8.010637											(6E,8E)-4,6,8-Megastigmatriene_RT2	HMDB:HMDB35180	C 13H 20	176.2	8.86	0.56
Exiguaflavanone C	6.38832	6.22021	6.518759				6.826712	6.73358	5.795282	6.536036	6.332279	6.747869	5.362083	6.268052	5.824987	6.492031	6.165714	5.994099	6.446934	6.873668	6.879104	6.147923	6.169563	6.632675	Exiguaflavanone C	INCHIKEY:WTIQDOKIDGQYSN-YNNZGITBSA-N	C 25H 28O 7	440.2	15.84	0
10-Methyltridecan-2-one_RT13									7.874696					7.908391											10-Methyltridecan-2-one_RT13	INCHIKEY:NJTTWHKSGLGWQM-UHFFFAOYSA-N	C 14H 28O	212.2	29	0.56
8Z,10E-Tetradecadienyl acetate_RT1					6.970949								6.659944	7.77866											8Z,10E-Tetradecadienyl acetate_RT1	INCHIKEY:UOGXIKWNCIJUKX-MDAAKZFYSA-N	C 16H 28O 2	252.2	7.59	0.24
MLS002153446-01!Taurocholic acid sodium salt hydrate_RT3			6.912009	6.618656		6.923962		6.386192	6.942843	5.974583			6.899249	7.441686	7.067885		6.55933	6.239717	5.626781			6.360785	5.949435		MLS002153446-01!Taurocholic acid sodium salt hydrate_RT3	INCHIKEY:RDAJAQDLEFHVNR-MRMDGWMZSA-M	C 26H 46NNaO 8S	555.3	13.32	0.1
Hydroxydestruxin B_RT1	6.028979	5.899043	6.144588	7.399011	6.30444	6.199906		5.428371	5.909226	4.750001			5.394714	5.174957	5.19652		4.825767	6.201443	5.667894	4.66993		5.741923			Hydroxydestruxin B_RT1	HMDB:HMDB40135	C 30H 51N 5O 8	609.4	10.57	0.01
MLS000728518-01!Cepharanthine_RT2								6.476052															6.718432		MLS000728518-01!Cepharanthine_RT2	INCHIKEY:YVPXVXANRNDGTA-WDYNHAJCSA-N	C 37H 38N 2O 6	606.3	10.5	0.54
Santene_RT4																		8.882257							Santene_RT4	HMDB:HMDB38140	C 9H 14	122.1	9.57	0.47
PI 42:7_RT2	5.735417		5.987766	6.578066	6.775276	6.430398							5.982811	6.758699	6.703571			6.034418	4.223294		4.488091				PI 42:7_RT2	INCHIKEY:BPRSCRYPXPEEHS-GIJFNLPQNA-N	C 51H 85O 13P	936.6	19.16	0
8-Epiiridodial glucoside tetraacetate_RT2									7.954055	7.930598			5.01648								7.166446			7.734065	8-Epiiridodial glucoside tetraacetate_RT2	INCHIKEY:WRILMBKQMSIVJG-CHBUFIJZSA-N	C 24H 34O 11	498.2	8.75	0.78
6-[5]-ladderane-1-hexanol_RT9			7.226104																						6-[5]-ladderane-1-hexanol_RT9	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	12.04	0.47
S-Cysteinosuccinic acid	6.445133	6.515333	6.47705	6.84824	6.73593	6.594347	6.226599	6.318654	6.319772	6.479285	6.009533	6.237291	6.937426	6.75283	6.683999	6.776546	7.107551	6.875978	6.768445	6.680748	6.517242	6.649723	6.558873	6.328658	S-Cysteinosuccinic acid	HMDB:HMDB29418	C 7H 11NO 6S	237	0.95	0
4-keto pentadecanoic acid_RT8			7.453558	5.201978	7.755448		7.480505		7.667042		6.363853		5.79452		5.666579			7.688402	7.574641	7.655118		7.677919	7.555658		4-keto pentadecanoic acid_RT8	INCHIKEY:PFJKZQUXOYQRNT-UHFFFAOYSA-N	C 15H 28O 3	256.2	14.42	0.83
NCGC00169702-02!(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one_RT9	5.195768	5.206553	6.714176	7.549014	7.185275				7.173218		7.140367	7.487289	7.447949				6.964887	6.622756		7.792666	7.63629	7.723231		7.694494	NCGC00169702-02!(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one_RT9	INCHIKEY:NLDDIKRKFXEWBK-CQSZACIVSA-N	C 17H 26O 4	294.2	17.07	0.91
Piceatannol 3,4'-diglucoside_RT2							7.042602	7.292969	7.065472	7.337419	7.616817	7.444894	5.882683					5.914367	6.769932	6.833722	6.861391	7.002155	7.047694	7.148966	Piceatannol 3,4'-diglucoside_RT2	HMDB:HMDB39384	C 26H 32O 14	568.2	8.17	0
2-Methylene-4-oxopentanedioic acid_RT3								7.031212		6.711274															2-Methylene-4-oxopentanedioic acid_RT3	HMDB:HMDB37759	C 6H 6O 5	158	9.26	0.54
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT11																	8.248266					8.266415			3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT11	INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N	C 13H 20	176.2	28.43	0.56
CAY10408_RT1			6.802714				7.322362	6.753386	7.371078				7.27463	7.350767	7.439167	7.329466	6.910676	6.648844	7.482717	7.561583	7.564521	7.501489	7.122558		CAY10408_RT1	CASNO:212310-16-2	C 23H 36O 5	392.3	13.09	0
PI(14:0/22:4(7Z,10Z,13Z,16Z))_RT2	5.781012	5.241999	6.033265	5.491045	6.131493		6.067411	5.628218	5.49429					5.485268	5.73453	6.296707	5.756428		7.082274	6.892439			7.028095	5.434671	PI(14:0/22:4(7Z,10Z,13Z,16Z))_RT2	INCHIKEY:UFAXNZHJFZLMRS-QAJFVMDNSA-N	C 45H 79O 13P	858.5	14.45	0.51
(+/-)-Dihydrofarnesol_RT6		7.333096	7.357796	6.977055	7.077393	6.977336	7.363689		7.332781			6.6062	6.834877	7.169735						7.637278		7.534446	7.449263		(+/-)-Dihydrofarnesol_RT6	HMDB:HMDB32218	C 15H 28O	224.2	15.73	0.44
Trimethylsilyl lormetazepam	4.966778	5.477129	5.236699	5.515582	5.7281		6.578227	6.556952	5.939295	6.567863	6.867607	6.540112		4.264535		5.583838			5.501129	5.585822				5.471331	Trimethylsilyl lormetazepam	CASNO:959225-92-4	C 19H 20Cl 2N 2O 2Si	406.1	2.77	0
Colneleic acid_RT14																7.506974									Colneleic acid_RT14	INCHIKEY:HHZKKFXQEIBVEV-CXXUKANQSA-N	C 18H 30O 3	294.2	13.8	0.47
2,5-Undecadienal_RT1	8.52038		8.644375		8.57063	8.423844		8.691121	8.544312	8.727725	8.402918	8.511407	8.398946	8.502182	8.61244	8.563054	8.729627	8.667744	8.796192	8.831333	8.820126	8.786149	8.697872	8.577279	2,5-Undecadienal_RT1	HMDB:HMDB33546	C 11H 18O	166.1	8.15	0.13
MLS001148087-01!_RT1							6.096664	5.690097				6.854364										7.039023	7.129069	6.896297	MLS001148087-01!_RT1	INCHIKEY:VWPOSFSPZNDTMJ-UCWKZMIHSA-N	C 17H 27NO 4	309.2	13.02	0
1-Benzyloxy-1-(2-methoxyethoxy)ethane_RT3						7.800962			7.959697				7.92808	8.2356	8.354669	8.066467	8.402637	8.551208							1-Benzyloxy-1-(2-methoxyethoxy)ethane_RT3	HMDB:HMDB37135	C 12H 18O 3	210.1	7.52	0
2'',6''-Di-O-acetylononin_RT1	7.241648	7.200321	7.015337	7.293492	7.329693	7.428446	6.233562	6.295357	6.628241	6.605883	5.979295	6.013601				7.068432	7.434522	7.10707	6.327066	6.800342	6.94703	5.672038	5.952381		2'',6''-Di-O-acetylononin_RT1	HMDB:HMDB39925	C 26H 26O 11	514.1	1.17	0
(3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside			8.042402		7.395652	7.589727	7.657969	7.885798	7.747883		7.969909	7.77693			7.248528			7.89386		7.863867	8.130257	7.619834	7.95527	7.912718	(3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside	HMDB:HMDB33573	C 34H 50O 11	634.3	9.85	0.38
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT8		8.05841		8.029743		7.826496			7.964285	8.187154	7.802397	7.913644	7.707438	8.323441		8.090996			8.29917	8.31263	8.288652		8.142275	8.021168	3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT8	INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N	C 13H 20	176.2	25.53	0.26
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol	7.641078	7.764138					7.551235	7.851781	7.3508	7.448945	7.895298	7.679088	7.860019	6.56886	7.007458	7.765425			7.536283	7.429716	7.656489	7.784634	7.37228	7.09005	O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol	HMDB:HMDB02235	C 20H 33NO 14	511.2	7.31	0.05
G1Cer 41:6							5.496569	6.353465											6.621158	6.65269	6.172001	6.71836	6.432152	6.31531	G1Cer 41:6	INCHIKEY:WQCCXUYCGILNBP-OYERRLTKNA-N	C 47H 81NO 8	787.6	19.38	0
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid_RT3			6.088494		6.643764	6.455624			5.169918	5.317176				7.085162	7.158599	6.844704	6.244226	5.240482			6.987575	4.319204			9,13-dihydroxy-12-ethoxy-10-octadecenoic acid_RT3	INCHIKEY:IEEBTNFNSJRPDT-FOCLMDBBSA-N	C 20H 38O 5	358.3	12.16	0.3
2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid_RT1	6.400696	6.590617	6.843412	7.777737	7.41813	6.755715			6.513803				6.357776	6.892826	6.712967	7.347015	6.631161	5.775702	4.978057	6.150959	6.452849	5.833068	5.655674		2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid_RT1	INCHIKEY:ORAGCKFNLGDCMP-NKFQCJGASA-N	C 24H 38O 6	422.3	10.53	0
d-Tocotrienol_RT1	6.71466	6.568186	6.774235	6.68434													7.215992								d-Tocotrienol_RT1	HMDB:HMDB30008	C 27H 40O 2	396.3	9.32	0.15
PA(18:2(9Z,12Z)/0:0)_RT3					5.334528		6.423881	6.812181	6.677119	6.439269		6.137193	6.475365		5.288304				6.241387			6.455895	6.205667	6.120275	PA(18:2(9Z,12Z)/0:0)_RT3	INCHIKEY:ZQTAMPRZFOOEEP-KKFOGOCZSA-N	C 21H 39O 7P	434.2	12.47	0
16:2 Stigmasteryl ester	7.592055	7.167226	6.723929	5.315643	6.30421	7.312531	5.13632	5.069015	6.867322	5.527216			6.405665	7.162243	6.732568	7.173982	7.2409	7.080128	6.323973	5.984983	6.531425	5.866637	5.182928	5.221444	16:2 Stigmasteryl ester	INCHIKEY:FGVPRDISXWKMPO-QGSJLZPCSA-N	C 45H 74O 2	646.6	14.94	0
1-(1-Propenylthio)propyl propyl disulfide_RT3																8.7182									1-(1-Propenylthio)propyl propyl disulfide_RT3	HMDB:HMDB33041	C 9H 18S 3	222.1	5.99	0.47
Bufotenine O-glucoside_RT2	6.982965			7.255777		6.817262							6.977355	7.494526	7.478649	6.795576	7.239338	7.360023							Bufotenine O-glucoside_RT2	HMDB:HMDB29564	C 18H 26N 2O 6	366.2	7.23	0
5a-Androst-3-en-17-one_RT2			6.788668					7.905939					6.701333		7.248604			7.446879	6.760015						5a-Androst-3-en-17-one_RT2	INCHIKEY:RJWNCDOWHNLVPF-HKQXQEGQSA-N	C 19H 28O	272.2	14.11	0.69
C17 Sphinganine_RT3								6.659452		6.581118		6.531183		6.844698									6.388804		C17 Sphinganine_RT3	INCHIKEY:KFQUQCFJDMSIJF-DLBZAZTESA-N	C 17H 37NO 2	287.3	17.51	0.48
NCGC00385747-01!_RT5			6.22468	5.327561			6.077492		5.105998		6.567227	6.248474		5.928867	4.521765				6.354742	4.047473	6.565582	6.789196	6.044538	5.680964	NCGC00385747-01!_RT5	INCHIKEY:MHGLNDDJLDJDBG-UHFFFAOYSA-N	C 30H 50O 2	442.4	18.34	0.24
2-Carboxy-5,7-dimethyl-4-octanolide_RT1					5.350928		7.202425	4.833049	5.306111	7.626522		6.662985	6.820442				7.423761	5.036949	7.325993	7.414423	6.563298	6.88282	7.73146	6.799007	2-Carboxy-5,7-dimethyl-4-octanolide_RT1	HMDB:HMDB30986	C 11H 18O 4	214.1	8.3	0.06
MLS001074110-01!_RT3	7.544122		6.719056													6.712983	7.774416	7.193087	6.520969			6.56827			MLS001074110-01!_RT3	INCHIKEY:VNJHUUNVDMYCRH-UHFFFAOYSA-N	C 21H 29NO 4S	391.2	11.17	0.01
DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT2									7.582477								6.518919								DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT2	INCHIKEY:BBHULGPKYCCBME-AXCVOLLUSA-N	C 36H 60O 5	572.4	11.36	0.5
PI(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			7.166409	5.720618	6.838166	5.45662							7.686865	7.28706	7.692187						5.327073				PI(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:SMJGVXNFFICYOY-MLJHQVDSSA-N	C 52H 89O 13P	952.6	15.84	0
Kievitol_RT2		6.830026		6.736595	7.802131	6.637837		7.603668	7.763815			7.365858	7.070149		7.307865	7.656418	7.679824	7.213753	7.536976	7.183002	7.05231	7.578632	7.550885	7.190556	Kievitol_RT2	INCHIKEY:VNIOZYSNZVSDPU-WTDSWWLTSA-N	C 20H 20O 7	372.1	8.65	0.2
4-Deoxybryaquinone_RT2					6.596509										7.425569										4-Deoxybryaquinone_RT2	INCHIKEY:BHZXRJHCYGESDJ-UHFFFAOYSA-N	C 17H 12O 6	312.1	6.72	0.51
Isogingerenone B_RT2		5.291933	5.308007																		5.452401		7.707302	6.135517	Isogingerenone B_RT2	HMDB:HMDB35404	C 22H 26O 6	386.2	16.11	0.07
6-Amino-9H-purine-9-propanoic acid_RT1	7.226914	7.170266	7.090858	7.224956	7.496276	7.219566	6.692629	6.582792	6.743529	6.931044	6.610467	6.70709	7.020022	7.16849	7.184811	7.182071	7.17824	7.124951	6.916795	6.950509	6.917346	6.70069	6.775901	6.620658	6-Amino-9H-purine-9-propanoic acid_RT1	HMDB:HMDB29939	C 8H 9N 5O 2	207.1	0.97	0
Santene_RT6														8.682345											Santene_RT6	HMDB:HMDB38140	C 9H 14	122.1	11.31	0.47
Isovolubilin_RT2							6.898898	6.958133	6.716707	7.025737	6.617873	6.760348							6.968455	6.539645	6.535645	6.9116	6.673419	6.579071	Isovolubilin_RT2	INCHIKEY:MUVXOBQROCNFJU-OHDPDHAWSA-N	C 23H 24O 9	444.1	12.81	0
Cuelure_RT5	7.616624	7.143524	7.503605		7.126523	7.765326		6.824833			5.971685	7.17595	7.586863	6.582878	6.758548	8.072206	7.341777	7.437824			6.964685	6.986789	6.608137		Cuelure_RT5	HMDB:HMDB33594	C 12H 14O 3	206.1	14.48	0.08
Drospirenone_RT4	7.325047	7.04291	7.279546	6.669848	6.95751	7.13032	7.073555	7.002356	6.974579	6.991763		6.666934		7.095093	6.742362	7.544032	7.333184	7.443377	6.557309		6.509968			6.818465	Drospirenone_RT4	HMDB:HMDB15467	C 24H 30O 3	366.2	15.51	0
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)					8.305576		7.345939		7.031975	6.617216	5.377041	5.866116							8.279101			7.990721	7.726824	7.352458	PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)	HMDB:HMDB12444	C 46H 78NO 10P	835.5	14.29	0.09
Oxalosuccinic acid_RT2		5.552654	5.808033	5.435749	5.987476		6.905862	7.224759	7.430342	7.272906	7.251011	6.954507	6.566365		5.655817		5.349825	6.836347	7.292094	7.308833	7.306947	7.045084	6.99038	7.339708	Oxalosuccinic acid_RT2	HMDB:HMDB03974	C 6H 6O 7	190	5.24	0
Kanzonol S_RT1	5.133435				5.251975		6.765444	7.049493	6.711034	5.751206	5.993139	6.198365	5.37305	5.453821	5.637267		5.840345	5.626988	6.958818	6.722901	6.917926	6.578198	6.625231	5.769901	Kanzonol S_RT1	INCHIKEY:NMDAXWXNNIQNFH-ISAWABDASA-N	C 22H 22O 8	414.1	8.15	0
alpha-Ionene_RT13			7.913101	6.737088			6.85236		6.941366					6.844899		7.04655						6.717869			alpha-Ionene_RT13	HMDB:HMDB59826	C 13H 18	174.1	15.72	0.72
5Z,7E-Dodecadien-1-ol_RT16		8.18221										8.066742				8.210382									5Z,7E-Dodecadien-1-ol_RT16	INCHIKEY:JUDKGQZMLJXRJX-MDAAKZFYSA-N	C 12H 22O	182.2	27.44	0.65
Ugonin E_RT8								7.597344		7.535989	7.646007	7.132983								7.023183					Ugonin E_RT8	INCHIKEY:QEGKZPOCQRZIAS-INIZCTEOSA-N	C 20H 20O 5	340.1	12.39	0.01
Allithiamine_RT1	7.376802	7.380984	7.643844	7.512451	7.897931	7.431317	6.318329	5.59546	6.685916	6.242491	5.304797	6.410903	5.263773	6.858484	7.244203	7.629838	7.328387	6.991177	6.546672	7.182034	7.391854	6.90554	6.423553	5.435742	Allithiamine_RT1	HMDB:HMDB31758	C 15H 22N 4O 2S 2	354.1	1.23	0.02
Ne,Ne dimethyllysine_RT2							7.497991			7.564153	7.631976	7.179983										7.601283			Ne,Ne dimethyllysine_RT2	HMDB:HMDB13287	C 8H 18N 2O 2	174.1	2.23	0.04
N2,N2-Dimethylguanosine_RT6	4.69394	5.690048	7.215825	6.347734	6.449125	6.541889	6.697429		6.57673	6.666366	6.790881	6.585422	5.349594	5.353788	5.470309	5.898174	6.449009	6.659334	7.139349	6.940045	7.147703	7.116959	6.956434	7.177492	N2,N2-Dimethylguanosine_RT6	HMDB:HMDB04824	C 12H 17N 5O 5	311.1	12.27	0.06
6-bromo-docosa-5E,9Z-dienoic acid_RT2	6.840659			6.312215	6.607589	6.662883	7.177258		7.11017		7.170068	7.36628	6.699477	6.999105	6.79946	7.254716				6.803986			7.060024	7.222575	6-bromo-docosa-5E,9Z-dienoic acid_RT2	INCHIKEY:OFKABAMHUKOKMV-LFJSLNKLSA-N	C 22H 39BrO 2	414.2	15.75	0.76
Umbelliferone_RT7	7.710735	7.809516		7.650578		7.463204			7.087598		7.824282	7.59258		7.421885	7.436541				7.711311	7.924667	7.821464			6.854257	Umbelliferone_RT7	HMDB:HMDB29865	C 9H 6O 3	162	11.88	0.05
1,11-Dodecadien-3-one_RT11					8.264221										8.160494										1,11-Dodecadien-3-one_RT11	INCHIKEY:PSYAZFDFYVRPKG-UHFFFAOYSA-N	C 12H 22O	182.2	22.68	0.55
PI(P-16:0/16:0)	8.439925	8.884863	8.824871	8.87586	8.929645	8.734653	7.463426	7.630907	7.155674	6.979942	6.106804	6.64945	8.73355	8.556018	8.819535	8.752047	8.187929	8.528355	8.611599	8.01023	8.134512	8.028487	7.740528	7.519307	PI(P-16:0/16:0)	INCHIKEY:PWWUWHDGRQKXDW-OAMTVNCLSA-N	C 41H 79O 12P	794.5	14.48	0
Matsutakeside I_RT1	7.027182	6.990628	7.48282	7.37099	7.350128	7.2537	7.430966	7.495078	7.654423	7.71339	7.56681	7.441644	7.519427	7.553045	7.473466	7.376767	7.353673	7.408877	7.462822	7.203976	7.2198	7.542144	7.369131	7.417774	Matsutakeside I_RT1	HMDB:HMDB36746	C 30H 36O 14	620.2	8.1	0.03
Asticolorin C_RT4							6.331336	6.843906	6.235701	6.585752	6.767326	6.86493							6.646909	6.368072	5.655114	6.70268	6.589221	6.786323	Asticolorin C_RT4	HMDB:HMDB30135	C 33H 28O 9	568.2	14.31	0
estrane-3alpha,17alpha-diol_RT1														8.746859	6.677751	6.77553		6.728521							estrane-3alpha,17alpha-diol_RT1	INCHIKEY:QNKATSBSLLYTMH-IRGUFUGLSA-N	C 18H 30O 2	278.2	7.59	0.28
Ascorbigen_RT3	6.00321	5.246619		6.183878	5.89733								6.803771	6.676085	6.8318										Ascorbigen_RT3	HMDB:HMDB29839	C 15H 15NO 6	305.1	20.83	0
(7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol_RT3								6.89125	6.554388						5.966751				6.417248			6.001671	6.702205		(7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol_RT3	INCHIKEY:FIEIGNNJOJBZPX-BGDBOJASSA-N	C 28H 44O 3	428.3	14.08	0.14
NCGC00180823-02!(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid_RT5																7.279362									NCGC00180823-02!(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid_RT5	INCHIKEY:QMPHZIPNNJOWQI-GDDAOPKQSA-N	C 16H 16O 8	336.1	4.67	0.47
3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid	5.558488	6.60213	6.872638	6.788184	7.027225	6.793226		4.768312					7.099	7.190569	7.344328	5.916502	5.520406	6.201897	5.559446	5.45263					3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid	INCHIKEY:PTDAXISVTVRQGK-WIKPZRNTSA-N	C 42H 74O 14	802.5	13.64	0
(6E,8E)-4,6,8-Megastigmatriene_RT4		7.152876		7.570279										7.581922											(6E,8E)-4,6,8-Megastigmatriene_RT4	HMDB:HMDB35180	C 13H 20	176.2	10.95	0.63
7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT1	7.492795	7.246158	7.856487	7.55019	8.005575	7.930184		4.848065	6.805007	4.721083			6.932405		6.714789	7.789588	7.053927	7.233139	6.336999	6.976165	7.121031	4.856979	4.595744		7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT1	INCHIKEY:LOGQGKJLNOCUQM-XDFFKFLRSA-N	C 24H 36O 5	404.3	13.55	0
7-Ethoxy-4-methylcoumarin_RT6			8.325626	8.308161	8.308674	8.119635	8.383864	8.424104	8.272087	8.493029	8.163178		8.119842		8.302143			8.404035	8.49844	8.529184		8.505032	8.422258	8.347689	7-Ethoxy-4-methylcoumarin_RT6	CASNO:87-05-8	C 12H 12O 3	204.1	24.85	0.4
Kaempferol 3-rhamnosyl-(1->2)(6''-acetylgalactoside)-7-rhamnoside_RT2	6.323151	6.695655	6.721506	6.855278	6.683843	6.347554	6.078201	4.457149	5.419567	4.681445			5.931996	6.932762	7.090266	5.952739	6.543675	6.410323	6.610566	5.796067	5.205473				Kaempferol 3-rhamnosyl-(1->2)(6''-acetylgalactoside)-7-rhamnoside_RT2	INCHIKEY:PWWMGQJEFDUFKG-ZTWLNUFESA-N	C 35H 42O 20	782.2	7.47	0
DGDG 38:6_RT1		6.986853			7.337556	7.310701	6.719877	7.170354	6.566808	6.852422				7.474919	7.558763	7.331033	6.997138		7.268062	7.790007	6.641327		7.235565	7.413388	DGDG 38:6_RT1	INCHIKEY:YKYKXSLGSLTTEF-SBPLVFCTSA-N	C 53H 88O 15	964.6	15.46	0.63
MLS002153255-01!Pinacidil monohydrate_RT7																7.352224									MLS002153255-01!Pinacidil monohydrate_RT7	INCHIKEY:AFJCNBBHEVLGCZ-UHFFFAOYSA-N	C 13H 21N 5O	263.2	16.58	0.47
12R-HpOME(13E)_RT13				7.578382					7.589803				7.114928	7.033543	7.080138	8.041038					8.313267				12R-HpOME(13E)_RT13	INCHIKEY:GGEXMBMLNPHTTK-WKOYGUFESA-N	C 18H 34O 4	314.2	16.32	0.78
Boviquinone 4_RT1			6.535914				5.804174	6.90318	6.371995	6.915853	6.687912	6.820153	7.284864	7.211926	7.092824	4.953679	6.794065	6.937483	6.963181	7.389178	7.321951	7.010018	7.295142	7.262821	Boviquinone 4_RT1	HMDB:HMDB30057	C 26H 36O 4	412.3	1.56	0
trans-Anhydrotephrostachin_RT2								5.822363									6.365409	4.414336		6.972549		6.610888	6.928245		trans-Anhydrotephrostachin_RT2	INCHIKEY:HEORSHPDPZGZCN-ZHACJKMWSA-N	C 22H 20O 4	348.1	15.7	0.3
DGDG 34:10_RT2							6.37366	6.188476	5.821403	6.323373		6.40479							6.037963	6.246424	6.564001	6.629441	6.418389	6.702895	DGDG 34:10_RT2	INCHIKEY:JAFJRDVJOGXVLL-DSPFQEOBSA-N	C 49H 72O 15	900.5	12.33	0
2-(Methylthiomethyl)-3-phenyl-2-propenal_RT1	7.663392	7.63243	8.063378	8.11923	7.868886	7.59798	7.523346	9.323327	7.564926	7.703774	7.553649	8.878284	8.193657	7.541922	7.637188	7.39831	7.511261	8.364004	7.673563	7.527111	7.474645	9.132727	7.329017	7.25854	2-(Methylthiomethyl)-3-phenyl-2-propenal_RT1	HMDB:HMDB37166	C 11H 12OS	192.1	1.02	0.97
Flavidulol C_RT4	7.863052	7.824741	7.959595	7.915333	8.150786	7.821537	6.89018	7.014962	7.650916	7.20448	7.054944	6.936509	7.715917	7.802197	7.709562	7.76079	7.625587	7.77258	7.282935	7.288095	7.489389	7.004129	7.251784	6.978696	Flavidulol C_RT4	HMDB:HMDB39150	C 34H 42O 4	514.3	13.6	0
Santene_RT1			8.920441			8.695484	8.901725	8.97923	8.799543	9.034188	8.728311	8.795337				8.820667	8.944941		9.01646	9.067106	9.070912		8.942482	8.882867	Santene_RT1	HMDB:HMDB38140	C 9H 14	122.1	13.64	0.02
DGTS 34:5_RT2							6.878741	7.361053	6.627225	6.28562		6.119761	6.900441				5.344323	5.309541	6.478685	7.514933	7.404782	7.143786	7.43475	6.999724	DGTS 34:5_RT2	INCHIKEY:QFWQDUFFRIEQOF-GPHNWZFPSA-N	C 44H 75NO 7	729.6	17.52	0
PA(22:1(11Z)/0:0)_RT2	7.618867	7.765627	7.9444	7.857481	8.131058	7.779738	6.887571	6.756045	7.260344	7.137146	6.308874	7.07185	7.928987	7.894438	7.999292	7.740256	7.415936	7.776457	7.209997	7.096124	7.34326	6.913839	7.114924	6.937267	PA(22:1(11Z)/0:0)_RT2	INCHIKEY:SNGZFCPKZNNZFT-FJIRUFBNSA-N	C 25H 49O 7P	492.3	13.62	0
PG(17:2(9Z,12Z)/0:0)		5.039255	4.467478											6.37502	5.439897		5.409152	5.792438							PG(17:2(9Z,12Z)/0:0)	INCHIKEY:OKVQRJRGNXWGCR-HCGKBNNYSA-N	C 23H 43O 9P	494.3	13.24	0.05
PA(8:0/8:0)_RT2							4.825424		5.127659	4.358736		5.160832		6.702769	6.625455	6.65005	6.016521		5.821853	5.723833	5.911036	6.741179	6.604535	5.408212	PA(8:0/8:0)_RT2	INCHIKEY:XYSBQYUENLDGMI-QGZVFWFLSA-N	C 19H 37O 8P	424.2	11.68	0.02
3,6,8-dodecatrien-1-ol_RT8												8.154547													3,6,8-dodecatrien-1-ol_RT8	INCHIKEY:KWVQYNPBWXUHHT-ZYXMWXIMSA-N	C 12H 20O	180.2	27.33	0.47
(1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide																	4.808426			7.322231		7.243251	7.085818		(1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide	HMDB:HMDB31889	C 20H 24O 5	344.2	12.77	0.11
beta-Vatirenene_RT10										8.059566	7.676687	7.788704	7.341269		7.76358	8.090142								7.894678	beta-Vatirenene_RT10	HMDB:HMDB59676	C 15H 22	202.2	26.13	0.06
Tri(2-chloroethyl) phosphate_RT6				7.664237																					Tri(2-chloroethyl) phosphate_RT6	CASNO:115-96-8	C 6H 12Cl 3O 4P	284	29.77	0.47
5_,14_,15_-O-triacetoxy-7_-O-benzoyloxy-3_-O-propanoyloxymyrsinol	5.527176	4.757129	5.745591	6.406153	5.98387	6.204697								5.20952	5.140464	5.881881	6.385755	6.560954							5_,14_,15_-O-triacetoxy-7_-O-benzoyloxy-3_-O-propanoyloxymyrsinol	INCHIKEY:HUVLAOORYMIHTC-WDBLXRTOSA-N	C 36H 44O 11	652.3	11.91	0
1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine_RT1	6.279495	6.600931	6.5491	6.573564	6.574301	6.454328	6.599133	5.890087	5.878729				6.67951	6.571551	6.712235	6.821254	6.435442	6.529634		6.981197				6.28984	1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine_RT1	CASNO:99296-81-8	C 52H 80NO 8P	877.6	14.34	0.02
9,12,13-TriHOME(10)_RT9	6.882863	6.895872					7.452776	7.284668	7.377784							7.470825		7.567933	7.769151		7.730988	7.791678	7.051496	7.11067	9,12,13-TriHOME(10)_RT9	INCHIKEY:MDIUMSLCYIJBQC-BUHFOSPRSA-N	C 18H 34O 5	330.2	16.23	0.02
20-HEDE_RT2				6.603127																					20-HEDE_RT2	INCHIKEY:RYHYNNWEPYGEEH-WGEIWTTOSA-N	C 20H 36O 3	324.3	9.31	0.47
MLS002172464-01!L-703,606 oxalate salt hydrate_RT6		7.30244	7.219398																						MLS002172464-01!L-703,606 oxalate salt hydrate_RT6	INCHIKEY:NJAUFRHNYIJKDW-AJUXDCMMSA-N	C 29H 33IN 2O 5	616.1	15.09	0.01
G1Cer 37:4_RT2				5.117014										6.633208	6.036688										G1Cer 37:4_RT2	INCHIKEY:ODHMZPHJZUNZDO-GLTQWPBONA-N	C 43H 77NO 8	735.6	19.79	0.02
N-Tetradecanoyl-L-homoserine Lactone_RT10									6.602503		6.650918	6.578565	6.20319	6.771471	6.538106								7.006673	6.657581	N-Tetradecanoyl-L-homoserine Lactone_RT10	CASNO:202284-87-5	C 18H 33NO 3	311.2	14.6	0.05
5beta-Cholane-3alpha,7alpha,24-triol		6.33836	5.710552	6.75574	6.228167		7.089235	7.485053	7.132078	7.217822	6.391875	6.891851	6.621011				6.638292	6.668575	6.775878	7.208787	7.079452	7.164635	7.023947	6.919871	5beta-Cholane-3alpha,7alpha,24-triol	INCHIKEY:NGALQDLKWWSXMK-CBHFXPLJSA-N	C 24H 42O 3	378.3	17.54	0.01
3,6,9,12,15-Pentaoxaheptacosan-1-ol, hydrogen sulfate_RT1	6.687397	6.413767		6.079125				6.83414	7.066308		5.872063	6.876838	6.759069	6.746413	6.698321		6.061468	5.515394		6.747832	7.02776			6.387994	3,6,9,12,15-Pentaoxaheptacosan-1-ol, hydrogen sulfate_RT1	CASNO:45306-74-9	C 22H 46O 9S	486.3	10.93	0.4
NCGC00169439-02!8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one_RT2	7.160754	6.469186	6.297654	6.536645		5.629247											5.437182	4.446853				4.602608			NCGC00169439-02!8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one_RT2	INCHIKEY:KGGUASRIGLRPAX-UHFFFAOYSA-N	C 15H 18O 5	278.1	12.13	0
NCGC00347582-02![4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate_RT5										5.211284									6.341979	6.006054	5.783237	6.316456	4.641428		NCGC00347582-02![4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate_RT5	INCHIKEY:PBKUOHTZGOWWBK-UHFFFAOYSA-N	C 21H 36O 6	384.3	13.63	0
Momoridcin_RT8													7.010884		4.692817						4.805135				Momoridcin_RT8	HMDB:HMDB30512	C 31H 50O 3	470.4	18.89	0.3
PA 44:9_RT2	7.651444	8.176491	8.562532	7.72994	7.854496	7.700375		7.739426	7.303805	7.176961			6.270368		7.74018		8.337408	7.852862					7.251515	7.404014	PA 44:9_RT2	INCHIKEY:VXQOIRTVMNTUPB-MSAGHOHRNA-N	C 47H 75O 8P	798.5	14.5	0.05
3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone_RT3	6.645807	6.350748	6.848002	6.057035	6.62592	6.250701		4.614963					6.694612	6.388214	7.021317	6.56357	5.295301	4.956422							3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone_RT3	INCHIKEY:AVRDKCAQWAUXJA-UHFFFAOYSA-N	C 21H 16O 8	396.1	6.64	0
PG(14:0/20:3(8Z,11Z,14Z))_RT2		5.770716			5.538404		5.460607	6.2912					6.577795			5.360951			7.624617	6.716546	7.299481	7.237187	6.588372	5.374266	PG(14:0/20:3(8Z,11Z,14Z))_RT2	INCHIKEY:RSANXNXWHSIREH-WVAQXVMCSA-N	C 40H 73O 10P	744.5	14.93	0
LysoPE(0:0/18:3(6Z,9Z,12Z))_RT1												6.567928										5.550619	7.323681		LysoPE(0:0/18:3(6Z,9Z,12Z))_RT1	HMDB:HMDB11478	C 23H 42NO 7P	475.3	9.39	0.37
Calomelanol D	7.590055	7.430177	7.651601	7.93191	8.003525	7.239845	6.528749	5.357699	5.764137	5.372829		5.329178	7.303721	7.10613	7.428206	6.959443	6.984758	6.809204	5.188041	5.156538	5.485391				Calomelanol D	INCHIKEY:GQAGUHWGUCXTSY-UHFFFAOYSA-N	C 24H 16O 7	416.1	5.53	0
6-Deoxotyphasterol							5.99302	7.304039	6.289194	6.45913	6.674064	6.893029							7.484582	7.046024	7.122451	7.03234	6.920784	6.40211	6-Deoxotyphasterol	INCHIKEY:WPHVOXMMNSLJSF-DAWJDVIISA-N	C 28H 50O 3	434.4	17.29	0
PGF2alpha-dihydroxypropanylamine_RT1		6.623467		6.73043																					PGF2alpha-dihydroxypropanylamine_RT1	INCHIKEY:IRAOUIWKWHBHDC-GKUWGJHRSA-N	C 23H 41NO 6	427.3	14.62	0.55
MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR_RT2	7.371605	7.274112	6.535875	6.71699	6.625735	6.684084	6.786131	6.375216	6.910452	6.888467	6.757751	7.036338	5.76275	6.442597	6.481757	6.154112	6.692853	6.154284	5.719446	4.57386		6.773261	6.726094	6.892224	MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR_RT2	INCHIKEY:FEARKJXFXOBPLB-BZSNNMDCSA-N	C 22H 33N 5O 5	447.2	8.42	0
Arachidonoylmorpholine_RT1		6.622213					7.340075	7.016063			5.834422														Arachidonoylmorpholine_RT1	INCHIKEY:RUKZVIXSXGGFHW-DOFZRALJSA-N	C 24H 39NO 2	373.3	16.21	0.05
Penfluridol	6.622281	6.566697	6.71586	6.504644	6.537222	6.594392					5.578741		5.360483	6.47842	6.938964	7.079574	6.714696	7.085166		4.395063				4.759037	Penfluridol	CASNO:26864-56-2	C 28H 27ClF 5NO	523.2	6.62	0
PyroGlu-Cys-Lys_RT1	7.027711	7.720216		7.139585													7.068395	6.441181		7.941174	8.080451				PyroGlu-Cys-Lys_RT1	INCHIKEY:NQWXLDZURJUPMK-UHFFFAOYSA-N	C 14H 24N 4O 5S	360.1	2.71	0.09
Obidoxime dication_RT3	6.358988	5.528459	4.904187		6.362004		6.860105	6.741619	6.768188	7.133768	5.498971	6.821678			4.928967	6.100367			7.235035	6.820952	6.604966	6.952806	6.702736	6.806062	Obidoxime dication_RT3	CASNO:7683-36-5	C 14H 16N 4O 3	288.1	15.96	0
SM(d18:1/16:0)	6.003227	7.07375	6.828237	5.88237	5.788754	6.195449	6.772055	6.431562	7.053484	6.868614	6.133119	6.739955	6.830484	6.226605	6.323806	6.276582	6.145374	6.603407	6.47253	6.622276	6.920729	6.936953	6.645216	6.402686	SM(d18:1/16:0)	HMDB:HMDB10169	C 39H 80N 2O 6P	703.6	16.16	0.16
3-(1,1-Dimethylallyl)herniarin_RT2	6.530773	6.769254	6.697202	6.307038	6.644611		6.621787	5.32743	5.042348	5.162236	5.05018	5.898225	6.79539	6.053223	6.410204	6.562927	6.530334	6.910887	6.535592	6.702355	6.633883	6.604843	6.452407	6.672342	3-(1,1-Dimethylallyl)herniarin_RT2	HMDB:HMDB30731	C 15H 16O 3	244.1	11.95	0.03
Flavidulol C_RT2	8.297993				8.589796	6.897875	7.772894	7.60514		6.908184	7.199421	7.175533	8.714321	7.311602	8.772259	8.36375	7.596114		7.468499	7.309724	7.628922		7.246108	7.320301	Flavidulol C_RT2	HMDB:HMDB39150	C 34H 42O 4	514.3	12.85	0.56
Pentylbenzene_RT7								8.598417					6.758564												Pentylbenzene_RT7	HMDB:HMDB59834	C 11H 16	148.1	15.56	0.49
Phosphoramidon_RT1		6.255276	6.345128			5.557672	6.405018		6.284745	6.215619		6.1955		6.525862	6.496627	5.891505	6.144512		6.990198		6.255934	6.540853	6.293121	6.099884	Phosphoramidon_RT1	CASNO:36357-77-4	C 23H 34N 3O 10P	543.2	6.87	0.62
N-Succinyl-2-amino-6-ketopimelate_RT1		6.129411	8.156098	7.092053	6.208099	8.336156	6.375669	5.873191	6.11806	6.016767	5.535915	6.262689	7.649959	8.049793	8.182423	7.916857	5.470675	7.658899	5.835217	6.648157	6.718606	6.924091	6.675313	5.522251	N-Succinyl-2-amino-6-ketopimelate_RT1	HMDB:HMDB12266	C 11H 15NO 8	289.1	6.47	0.19
2-Phenyl-4-pentenal_RT8				9.137407			9.27215						9.089809	9.044184		9.132693		9.262385	9.419039	9.440241				9.240807	2-Phenyl-4-pentenal_RT8	HMDB:HMDB35207	C 11H 12O	160.1	23.9	0.4
(E)-4'-Methylresveratrol 3-glucoside_RT3	7.380605	6.956918				6.634777					7.677128					7.191902	7.403688					6.86802			(E)-4'-Methylresveratrol 3-glucoside_RT3	HMDB:HMDB34117	C 21H 24O 8	404.1	8.44	0.31
Diosbulbinoside F_RT3									5.854497	6.390068	6.482358	6.213099							5.782475			6.27789	6.213615	6.261413	Diosbulbinoside F_RT3	HMDB:HMDB36783	C 26H 34O 12	538.2	13.71	0
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT3	8.768592	8.827835	8.922547	8.827724	8.905491	8.69446			8.823881	9.084455	8.712425	8.933998	8.770298	8.706027	8.786591	8.812795	8.916689	8.893923	8.978122	8.981782	9.052745		9.001853	8.953913	2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT3	HMDB:HMDB32422	C 10H 15NO 2S	213.1	11.46	0.13
PE(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))							6.314098	6.766623	5.697024										6.001215	6.992415	6.295411	6.594567	6.499931	6.56925	PE(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))	HMDB:HMDB09175	C 45H 74NO 8P	787.5	14.04	0
MLS001165720-01!doxazosin_RT5			6.935939		6.523765		5.633642	5.992905	6.734113	5.641698		5.217729			6.875607		6.483684		6.743225			6.506745	5.648937		MLS001165720-01!doxazosin_RT5	INCHIKEY:RUZYUOTYCVRMRZ-HXUWFJFHSA-N	C 23H 25N 5O 5	451.2	9.7	0.97
Hygromycin B_RT2	5.568017	6.496308	7.053216	6.782375	7.388693	4.897096	7.34585	7.260577	7.037148	7.720657	7.501338	7.693416	6.163411		6.350601	5.301283	5.564208	6.598958	7.359375	7.009192	7.210243	6.992664	7.185108		Hygromycin B_RT2	HMDB:HMDB34229	C 20H 37N 3O 13	527.2	10.26	0.11
Anandamide (20:l, n-9)_RT2												6.580904		6.687217	6.767587						6.915744				Anandamide (20:l, n-9)_RT2	INCHIKEY:YDKRGMXLBRWZJR-KTKRTIGZSA-N	C 22H 43NO 2	353.3	16.91	0.26
(-)-Jolkinol B	7.540961	7.407068	7.951135	7.160378	7.298027	7.092641	5.956085	7.310738	5.814015				7.876406	8.056923	7.891668	7.498528				6.887558					(-)-Jolkinol B	INCHIKEY:OMBNGHNNZSKBRK-QOYUJADGSA-N	C 29H 36O 5	464.3	10.76	0
Butyl 3-hydroxy-2-methylidenebutanoate_RT4		8.719427					9.325443	9.414147	8.78438	9.452456			8.648922	8.497602	8.724265		8.890123	8.119001			9.504498		9.330342	9.277401	Butyl 3-hydroxy-2-methylidenebutanoate_RT4	HMDB:HMDB40202	C 9H 16O 3	172.1	10.77	0.32
4'-O-Methylderrone_RT2		5.382584	4.989939		6.054703	6.359735	6.901476	7.211249				7.202165		6.209171	5.907039	6.233138	6.094946		6.727139			7.111901	6.789073	6.968066	4'-O-Methylderrone_RT2	INCHIKEY:TYGQXJXSHGOEKP-UHFFFAOYSA-N	C 21H 18O 5	350.1	11.35	0.41
N-oleoyl threonine_RT4	7.733008	7.664642	8.252905	7.758966	7.692536	7.746854	7.368828	7.516969	7.998861	7.488028	7.013378	6.956466	7.369951			7.870869	8.11027	8.095754	7.860001	7.592752	7.861696	7.565947	7.437672	7.240247	N-oleoyl threonine_RT4	INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N	C 22H 41NO 4	383.3	15.64	0
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide_RT4	6.965146	6.734333	6.813789	6.750497	6.851986	6.759245	5.141517	6.651568	6.568229	6.652428	4.834243	4.583213		6.704902		6.780489		7.116262	6.757798	6.792668	6.841079	6.473118	6.534967	5.504408	NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide_RT4	INCHIKEY:PHCDULUANYZTRK-RMTFUQJTSA-N	C 13H 23NO 3	241.2	14.95	0.22
MLS001032361-01!N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide_RT2							4.782144	5.745561		5.139771	6.589084								6.653026	4.332333	5.415408	5.888155		5.030423	MLS001032361-01!N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide_RT2	INCHIKEY:GINXNJAUPLDVAU-UHFFFAOYSA-N	C 23H 27NO 7	429.2	13.28	0.12
Citrubuntin_RT1	6.797741	6.773137	6.696527	6.948569	6.793647	6.343991	6.282549	5.956988	5.963636	6.14593	5.067132	5.3149	6.11285	6.594345	6.857752	6.442121	6.680727	6.730473	6.105343	6.955905	6.587751	6.377304	6.717131	6.461022	Citrubuntin_RT1	HMDB:HMDB39146	C 15H 14O 3	242.1	11.8	0
Galactosylglycerol_RT2	6.218343	6.557258	6.424311	5.881648	6.679985	6.198967	6.907801	6.106799	6.72829	6.329418		5.548519	6.74833	6.803591	6.878881	6.767695	5.747183	6.093376	5.792222	5.892532	5.939418	6.33407	6.243533	5.311878	Galactosylglycerol_RT2	HMDB:HMDB06790	C 9H 18O 8	254.1	6.18	0.06
Vitexin 6''-O-acetate	5.026532	5.064143	5.729523	6.114595	6.346005	5.238756	6.327087	6.83673	6.374691	5.933055	6.91968	5.014306	5.509377	6.388909	6.525157	5.976584	6.38922	5.790889	6.956706	6.89311	6.348817				Vitexin 6''-O-acetate	INCHIKEY:PKDCJXSRTGTJRC-FROFXIEOSA-N	C 23H 22O 11	474.1	6.92	0
NCGC00168998-02!3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one	5.434314	5.559968	5.369355	5.106362	6.277853	6.174334							5.792642	5.716108	5.834585	5.917748	8.994155	6.295441	6.295239	4.909676	4.46768		4.955852		NCGC00168998-02!3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one	INCHIKEY:MQMTVWHXCSRCER-OHWKTECQSA-N	C 34H 42O 19	754.2	8.37	0
8,15-DiHETE_RT5							5.439746	6.816167		6.174901		5.67861							6.033413	6.580732	5.187096	6.409786	4.993699	5.786409	8,15-DiHETE_RT5	INCHIKEY:NNPWRKSGORGTIM-HCCKYKKOSA-N	C 20H 32O 4	336.2	15.98	0.05
2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one	6.985168	6.792852	6.655594		6.79063	6.572088				4.959905	5.136123		5.760508	6.722979	6.546413	6.261014	6.397927	6.577528	4.555874	3.965642	4.477382				2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one	HMDB:HMDB37549	C 10H 11NO 6	241.1	0.95	0
Nordihydrocapsaicin_RT2	7.015829	7.274154	7.180285		6.966209	7.079693		7.804031			7.892073		6.965814	7.218352	7.00303			7.321846	7.412648				7.594079		Nordihydrocapsaicin_RT2	HMDB:HMDB36328	C 17H 27NO 3	293.2	14.25	0.99
11-dehydro-2,3-dinor-TXB2_RT1	7.048525	6.850998	6.878567	6.912617	7.121353	7.137467			6.291966				7.215754	7.111364	6.848495	6.678013	8.421021	7.163171	6.259084	4.684679	4.468608	5.433781	6.24638		11-dehydro-2,3-dinor-TXB2_RT1	INCHIKEY:PJAAKFHMQLYVGV-YCEKRRLLSA-N	C 18H 28O 6	340.2	7.34	0
PS(22:0/0:0)_RT4																			5.370863	4.698816	5.71539	6.444973	5.760399	5.002358	PS(22:0/0:0)_RT4	INCHIKEY:HRFWJAJQKOFYDE-FTJBHMTQSA-N	C 28H 56NO 9P	581.4	13	0
(+)-Armillarin_RT6		8.775576			8.773053	8.590001																			(+)-Armillarin_RT6	INCHIKEY:MCWLAYGPZHYFKK-IUBWNAFWSA-N	C 15H 22O 3	250.2	22.64	0.16
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT4		6.967732		7.124037	7.186759	7.225615							7.229829	7.219479											(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT4	HMDB:HMDB34555	C 31H 50O 2	454.4	12.69	0
beta-Ionyl acetate_RT4																						7.515956			beta-Ionyl acetate_RT4	HMDB:HMDB38027	C 15H 24O 2	236.2	16.15	0.47
1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol	4.909549		5.667163	5.2824	4.800744								6.766943	6.116796	5.899204		5.5748	5.558571							1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol	HMDB:HMDB35193	C 15H 16N 2O 2	256.1	9.8	0
Niaprazine_RT1	7.170564	7.10796	7.305537	6.679342	7.410636	6.592224	6.993728	7.301352	7.088397	6.545813	6.808317	7.071452	6.545907	6.365254	6.891916	7.198549	7.056162	7.176381	7.224272	7.142612	7.066144		7.098972		Niaprazine_RT1	CASNO:27367-90-4	C 20H 25FN 4O	356.2	11.04	0.05
Artomunoxanthentrione_RT3						6.75032			7.432118																Artomunoxanthentrione_RT3	HMDB:HMDB37913	C 26H 20O 7	444.1	14.15	0.52
4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose_RT2							6.353667	6.585979	6.551448	6.591558	6.960904								6.513248	6.114706	4.641639		6.371071	6.704947	4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose_RT2	HMDB:HMDB39742	C 17H 28O 15	472.1	14.09	0.01
Hygromycin B_RT1			6.370324				7.23701	7.480298	7.155843	7.494434	7.734884	7.756603			6.479367			6.54037	7.315585	7.06528	7.230786	6.93252	7.075925	7.764868	Hygromycin B_RT1	HMDB:HMDB34229	C 20H 37N 3O 13	527.2	8.45	0
Cluster of 1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT8		7.760301	7.780939	7.833078	7.755345	7.425158	7.796482	7.848321	7.660466	7.920558	7.442918	7.578812	7.614079	7.843179	7.860988		7.96978	7.985035	8.057348	5.937574	8.08944	8.094282	7.892982	4.577246	Cluster of 1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT8	INCHIKEY:BASPEALOGWANGT-ZGCQFCDISA-N	C 24H 40O 4	392.3	22.96	0.88
1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT8		7.760301	7.780939	7.833078	7.755345	7.425158	7.796482	7.848321	7.660466	7.920558	7.442918	7.578812	7.614079	7.843179	7.860988		7.96978	7.985035	8.057348	5.937574	8.08944	8.094282	7.892982	4.577246	1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT8	INCHIKEY:BASPEALOGWANGT-ZGCQFCDISA-N	C 24H 40O 4	392.3	22.96	0.88
Leukotriene B4 3-aminopropylamide_RT2							5.415248			4.842671		5.170367	5.961418				5.180276		4.833939	5.937574		5.59429		4.577246	Leukotriene B4 3-aminopropylamide_RT2	CASNO:89596-43-0	C 23H 40N 2O 3	392.3	20.65	0.78
Furodysin_RT5		6.725149				6.584743								7.328448			7.795847								Furodysin_RT5	INCHIKEY:DIPYJSWOBDKTRL-UHFFFAOYSA-N	C 15H 20O	216.2	11.68	0.66
15-methyl-15S-PGD2_RT4		5.069524									6.916805	7.372678							7.324004	6.592616		7.213483	7.131878	7.035614	15-methyl-15S-PGD2_RT4	INCHIKEY:CTXLUMAOXBULOZ-QEQARHSSSA-N	C 21H 34O 5	366.2	10.86	0
Bauerenyl acetate_RT6		7.713671										6.992976						8.765285				7.648237		7.286319	Bauerenyl acetate_RT6	HMDB:HMDB40516	C 32H 52O 2	468.4	15.22	0.54
(22S)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epivitamin D3 / (22S)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epicholecalciferol_RT3					6.520152	6.895422		6.689138			7.369365	7.15074		6.755486											(22S)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epivitamin D3 / (22S)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epicholecalciferol_RT3	INCHIKEY:LWMYATUXOQDOCP-HQZNHLNTSA-N	C 31H 48O 4	484.4	12.7	0.1
(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene_RT2	6.999549	6.778355	6.918716	6.497157	6.808275	6.725832	6.666288	6.367229	6.395718	6.801308	6.529348	6.811278	6.708534	7.204291	7.108886	6.421861	6.762653	6.879286	6.060031	6.555266	6.314602	6.931754	6.69472	6.706701	(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene_RT2	HMDB:HMDB33317	C 17H 16O 2	252.1	1.76	0.01
Physalin E acetate_RT7							5.556848	6.454115	6.173665	6.233685	6.462646								6.473313		5.663018		6.222678	5.823001	Physalin E acetate_RT7	HMDB:HMDB31878	C 30H 34O 12	586.2	14.31	0.06
PI(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))_RT2			7.440608				8.055013	8.044374	8.0837	8.25119	7.424061	8.150303			8.394713						7.800956			8.043139	PI(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))_RT2	INCHIKEY:IAGINISWCJSVCM-XFJPCHAVSA-N	C 45H 75O 13P	854.5	12.61	0.06
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide_RT3	7.057372	7.363727		6.885411	6.951792	6.897584		7.521249			7.271902	7.410546		7.535941	7.299809	6.94191	6.542525	6.755727	7.669026		6.559504		7.437965	7.39475	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide_RT3	HMDB:HMDB60383	C 16H 23N 3O 8	385.1	15.68	0.99
Sphingofungin E_RT5			6.689745		6.756768					6.392249												7.002297	6.859105		Sphingofungin E_RT5	INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N	C 21H 39NO 7	417.3	11.35	0.18
N-arachidonoyl tyrosine_RT1							7.00494				5.294292					6.683915				3.972011		5.627907			N-arachidonoyl tyrosine_RT1	INCHIKEY:QUMCPEFSPGOHMM-CYPURTGSSA-N	C 29H 41NO 4	467.3	11.3	0.76
Trp-Lys-Lys_RT1	6.869468	6.71217		6.799714								4.570006				6.524748	6.901738	6.665574							Trp-Lys-Lys_RT1	INCHIKEY:UUIYFDAWNBSWPG-UHFFFAOYSA-N	C 23H 36N 6O 4	460.3	10.51	0
Aurasperone E_RT1								5.181668		5.551456			5.616039	6.786765	6.098558				6.256733	4.791085					Aurasperone E_RT1	HMDB:HMDB33289	C 32H 28O 11	588.2	11.46	0.01
Echinasteroside C 15-O-sulfate	7.487596	7.469471	7.860814	7.226284	7.436652	7.410771	6.178421	6.085934	6.37399	5.278626			7.545305	7.694197	7.714263	7.713032	6.924138	6.847589	4.62221	6.159785	5.267245	4.63709	4.588659		Echinasteroside C 15-O-sulfate	INCHIKEY:PDSGBETZPDLWLA-OAXXHQMASA-M	C 33H 55NaO 13S	714.3	11.87	0
Asn-Tyr-Arg	6.919467	6.446577	6.418869	5.997552		5.703151												4.750176							Asn-Tyr-Arg	INCHIKEY:QIRJQYQOIKBPBZ-UHFFFAOYSA-N	C 19H 29N 7O 6	451.2	10.79	0
(6E,8E)-4,6,8-Megastigmatriene_RT10																		8.275154							(6E,8E)-4,6,8-Megastigmatriene_RT10	HMDB:HMDB35180	C 13H 20	176.2	25.18	0.47
Salicin_RT3								6.973494												6.913114	6.182914				Salicin_RT3	CASNO:138-52-3	C 13H 18O 7	286.1	7.83	0.33
11-Deoxyprostaglandin E1_RT5	6.274512	4.740266			5.545419			6.469773								5.857966	6.623043	5.893075			7.067634	6.822507	6.110254	6.084799	11-Deoxyprostaglandin E1_RT5	CASNO:37786-00-8	C 20H 34O 4	338.2	14.23	0.09
Methoprene_RT6									6.346198	5.552894				6.41801						5.036561					Methoprene_RT6	CASNO:40596-69-8	C 19H 34O 3	310.3	17.97	0.68
Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside)	7.018482	7.518364	7.415742	7.422768	7.424651	6.925951	7.872241	7.846504	7.744822	7.874658	7.518182	7.743043	7.531807	7.2602	7.412034	7.414059	7.399591	7.582829	7.809919	7.826509	7.847363	7.790222	7.806864	7.91271	Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside)	INCHIKEY:QFYWXPXFEBIELC-XXMLUZCNSA-N	C 43H 36O 17	824.2	14.71	0
17-Phenyl trinor prostaglandin F2.alpha. cyclopropyl methyl amide_RT2									6.666895																17-Phenyl trinor prostaglandin F2.alpha. cyclopropyl methyl amide_RT2	CASNO:1138395-10-4	C 27H 39NO 4	441.3	11.19	0.47
Sorbitan palmitate_RT1						7.730955	8.164274	7.994433	8.310513	8.049417	7.607961					8.411447		7.967714		7.496973	8.237671	8.04098	7.635453	7.146674	Sorbitan palmitate_RT1	HMDB:HMDB29887	C 22H 42O 6	402.3	16.34	0.06
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one_RT5								7.327439	6.986482	7.458283	7.504458	7.46589										7.527204			7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one_RT5	HMDB:HMDB40326	C 11H 10O 3	190.1	12.62	0
PyroGlu-Ser-Arg_RT4														7.437433					5.282172	4.839402	6.285496				PyroGlu-Ser-Arg_RT4	INCHIKEY:WRHLUOQLHYDXFI-UHFFFAOYSA-N	C 14H 24N 6O 6	372.2	7.93	0.28
4E,9Z-Tetradecadienyl acetate_RT4	7.893176	7.431751		7.793387	7.46143	6.957171						7.31168	7.720362	7.957116	7.894087	7.090429	8.17237				6.744229	7.987924	7.699256	7.88343	4E,9Z-Tetradecadienyl acetate_RT4	INCHIKEY:FYDXSFXOPXYAPT-BIXBEFAMSA-N	C 16H 28O 2	252.2	10.65	0.01
5,7,8-Trihydroxyflavone 7-galactoside_RT11					7.247219																				5,7,8-Trihydroxyflavone 7-galactoside_RT11	INCHIKEY:ULDCQOGUZAZBFB-VZGDDYOSSA-N	C 21H 20O 10	432.1	14.32	0.47
Oritin-4beta-ol_RT14									8.753298		8.305815	8.759123									8.639202			8.104909	Oritin-4beta-ol_RT14	INCHIKEY:JSZRJOLRIBESNT-FPMFFAJLSA-N	C 15H 14O 6	290.1	15.88	0.42
Caffeic acid_RT4			5.220159	5.868413			7.242922	6.971368	5.534959	7.150008	6.972575	7.192048									7.059821		6.132098	7.10835	Caffeic acid_RT4	CASNO:331-39-5	C 9H 8O 4	180	5.74	0.01
Phe-Asn_RT3										6.869537					6.80948							7.051202	6.718497		Phe-Asn_RT3	INCHIKEY:BXNGIHFNNNSEOS-UHFFFAOYSA-N	C 13H 17N 3O 4	279.1	11.3	0.25
n-Butyltriphenylphosphonium cation_RT2		8.067411	8.129022			7.832082	8.053403		7.974476	8.145796	7.882384	7.965618	7.675256			8.006457		8.094744	8.13994	8.200322	8.071262		8.062662	8.009722	n-Butyltriphenylphosphonium cation_RT2	CASNO:22444-89-9	C 22H 24P	319.2	15.71	0.22
NCGC00385514-01!3-hydroxy-1,5-diphenylpentan-1-one_RT1	7.094464	6.861245	7.083115	6.453474	6.732212	6.748143	6.755839	6.398628	6.588618	6.949802	6.469277	6.945175	6.876378		7.055353	6.709487	6.969199	6.890957	6.440435	6.564738	6.48152	6.989231	6.794015	6.482812	NCGC00385514-01!3-hydroxy-1,5-diphenylpentan-1-one_RT1	INCHIKEY:QJUWGGININGVSC-UHFFFAOYSA-N	C 17H 18O 2	254.1	1.75	0.32
Torosaflavone C_RT1			7.481699					6.478403	6.817647		6.138261	5.279251		7.58291	7.198982	6.773769				6.991066	6.32635				Torosaflavone C_RT1	INCHIKEY:JQIASYPXXAIEFJ-KSFYIVLOSA-N	C 22H 16O 8	408.1	7.29	0.46
Glucopyranosylmoranoline_RT5																			8.066284		7.12155	7.497658			Glucopyranosylmoranoline_RT5	HMDB:HMDB59718	C 12H 23NO 9	325.1	12.03	0.24
Carbaprostacyclin_RT3					8.642258				8.081503												8.323874	8.046733	7.332521	7.498487	Carbaprostacyclin_RT3	CASNO:69552-46-1	C 21H 34O 4	350.2	11.48	0.55
Camelinin_RT3	6.637332	7.061828	7.19657		5.51684	5.410765	6.639465	6.902071	7.310226	7.028182	6.683265	7.048681		4.856379	6.885693	6.533414	7.009588	6.829378	6.849272	7.000415	7.328679	6.693778	7.07756	7.031073	Camelinin_RT3	HMDB:HMDB39082	C 12H 23NOS 2	261.1	15.93	0
PGF2alpha-11-acetate methyl ester_RT1					7.665214	6.973136								7.82637	7.605919	7.752516	7.119757								PGF2alpha-11-acetate methyl ester_RT1	INCHIKEY:ZGDWNZMBIMUYME-YNRDDPJXSA-N	C 23H 38O 6	410.3	11.44	0.09
N-stearoyl serine_RT1																					6.434896	6.750834			N-stearoyl serine_RT1	INCHIKEY:CLHUCXCVFSEJRR-IBGZPJMESA-N	C 21H 41NO 4	371.3	14.05	0.54
PC(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT1							8.096492	7.738139		7.759221		7.186965										7.254809	7.740003	7.679003	PC(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT1	INCHIKEY:AUHWRMZSSZGGCF-SYMWCSNNSA-N	C 47H 82NO 8P	819.6	15.6	0.02
4-methyl-hexadecanedioic acid_RT5								7.337698															7.025331	7.0287	4-methyl-hexadecanedioic acid_RT5	INCHIKEY:KSYZCGLLQVZXFS-UHFFFAOYSA-N	C 17H 32O 4	300.2	15.24	0.29
10-oxo-docosanoic acid_RT2					6.960751										7.281888								7.219515		10-oxo-docosanoic acid_RT2	INCHIKEY:NRNVQOWXYJTJKK-UHFFFAOYSA-N	C 22H 42O 3	354.3	11.7	0.64
Cholestanyl glucoside_RT1	6.258873	6.120154	6.310565	6.148066	5.834772	6.824572	5.852512	5.769938	6.603248	6.144184	5.360281	6.525538		5.367602		6.695271	7.096759	6.494094	6.753489	7.127903	7.298905	6.826756	6.555791	6.252909	Cholestanyl glucoside_RT1	INCHIKEY:WCKMVARSQFCTKY-GAEYLHRPSA-N	C 33H 58O 6	550.4	10.99	0
PE-Cer(d16:2(4E,6E)/20:1(11Z)(2OH))							6.154586	6.423555							7.121222				6.526189	4.465032	7.868133	6.382368		5.721995	PE-Cer(d16:2(4E,6E)/20:1(11Z)(2OH))	INCHIKEY:FSAUQKYKNVDPQQ-VLURZCOVSA-N	C 38H 73N 2O 7P	700.5	15.71	0.13
Linoleoylglycine_RT1		7.066022	7.441606		7.113367								7.097465	7.646036	7.180692		7.440363	7.412081		7.166364	6.87873	7.199451			Linoleoylglycine_RT1	CASNO:2764-03-6	C 20H 35NO 3	337.3	9.44	0.12
1,2-Dihydro-3,4-dehydrolycopene								6.485774											5.649933	6.166729	6.420459	6.526387	7.175541	6.866114	1,2-Dihydro-3,4-dehydrolycopene	INCHIKEY:XEFDTIKFOUOWQK-FQMRBFJQSA-N	C 40H 56	536.4	15.37	0
Cucurbitaxanthin B_RT2													7.712025												Cucurbitaxanthin B_RT2	HMDB:HMDB35320	C 40H 56O 4	600.4	16.83	0.47
Tauroursodeoxycholic acid_RT2								6.642529	5.118566	4.383956				5.767033	6.382843				6.080932	6.85468	6.975517				Tauroursodeoxycholic acid_RT2	CASNO:14605-22-2	C 26H 45NO 6S	499.3	13.47	0
11,15-dimethyl-hexadecanoic acid_RT1				7.647513										7.687375				7.786392	7.891821				7.730847		11,15-dimethyl-hexadecanoic acid_RT1	INCHIKEY:NYKISRLKEWYNPX-UHFFFAOYSA-N	C 18H 36O 2	284.3	1.79	0.85
7-hydroxymethotrexate_RT4	5.029131	5.831835	6.852365	6.946376	6.516132	6.906142	5.131518	7.497612	6.813019	7.386665	6.667631	7.494999		6.625887	6.283589	5.841477	6.60248	6.968003	6.454884	7.012528	7.482253	7.166905	7.341303	7.405065	7-hydroxymethotrexate_RT4	HMDB:HMDB61104	C 20H 22N 8O 6	470.2	11.92	0.19
2S-amino-tridecanoic acid_RT1		6.455849	6.656692	6.733191	6.609611	7.554058	7.675225	7.407067	7.419456	7.527833	7.406009	7.453458	7.483406		7.456522	7.414064	7.507067	6.95656	7.675791	7.586221	7.414328	6.725087	7.527117	7.659799	2S-amino-tridecanoic acid_RT1	INCHIKEY:JZXHUPALAOUFMA-LBPRGKRZSA-N	C 13H 27NO 2	229.2	10.54	0.05
MLS002153269-01!N6-PHENYLADENOSINE_RT4	6.780854		7.233706	6.904644	6.837942	6.946921									7.292104										MLS002153269-01!N6-PHENYLADENOSINE_RT4	INCHIKEY:QVUUUSJUORLECR-XNIJJKJLSA-N	C 16H 17N 5O 4	343.1	7.28	0.09
(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin	7.057701		6.894366	6.869406	7.06495	6.778364	5.482892	6.607708		6.567951			6.747033	7.220786	6.610173	6.358118	6.740896	6.889283	6.422408	6.671489	6.979067	6.644989	6.405434		(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin	HMDB:HMDB39061	C 38H 46O 8	630.3	9.32	0.15
(Z)-Resveratrol 3,4'-diglucoside_RT3	6.165055	6.817338	6.497946	6.7953	7.16725	6.096778	7.145216	7.150233	7.197867	7.228863	7.387049	6.826276	6.70197		5.324843	6.682836	6.841141	6.779464	7.109085	7.134056	7.673501	6.716124	6.919837	7.242281	(Z)-Resveratrol 3,4'-diglucoside_RT3	HMDB:HMDB39910	C 26H 32O 13	552.2	8.38	0.01
Phlorin_RT1	7.707122	7.936275	7.746863	7.771611	8.237496	7.583785							7.729091	7.734939	8.045349	8.048967		6.656881							Phlorin_RT1	HMDB:HMDB35589	C 12H 16O 8	288.1	1.2	0
PA(13:0/0:0)_RT2	6.241086	5.625638	5.897792		5.635121	5.983793				4.458055			6.150698	6.208121	6.057712	6.206762	7.207667	6.206988		4.603365	5.764855	4.88953	5.116982		PA(13:0/0:0)_RT2	INCHIKEY:XUCWFZYFDPBQGZ-OAHLLOKOSA-N	C 16H 33O 7P	368.2	10.89	0
Ethanolamine Oleate_RT5					7.297347			7.398844		7.369658								7.121417		7.350463	7.500656				Ethanolamine Oleate_RT5	HMDB:HMDB15638	C 20H 41NO 3	343.3	15.02	0.45
Riccionidin A							6.610316	6.858555	7.219595	7.084454	6.81293	7.124783						5.35268	5.076794	6.893435	6.868369	6.483913	6.409962	6.814934	Riccionidin A	INCHIKEY:MTJMCDKXNOATIZ-UHFFFAOYSA-O	C 15H 9O 6	285	3.01	0
Eltrombopag (SB-497115-GR)_RT2					6.50419	5.987639		4.490235		6.020079	5.652659	6.244203		5.798412	4.222651	5.419402	5.870196	4.810477	6.569089	4.005608	6.130767	5.863735	5.73853		Eltrombopag (SB-497115-GR)_RT2	INCHIKEY:XDXWLKQMMKQXPV-HPNDGRJYSA-N	C 25H 22N 4O 4	442.2	11.09	0.1
Ustiloxin B_RT1		4.76405	5.137753	6.269783	5.687667	5.158506	6.834858	6.875777	6.677307	7.038694	6.838715	6.60638	6.449218	6.525037	6.447969	5.768292	6.10726	6.929927	7.002732	7.108389	7.120075	6.362021	6.275082	6.115808	Ustiloxin B_RT1	HMDB:HMDB41373	C 26H 39N 5O 12S	645.2	8.34	0
5,7,4'-Trimethoxyflavan_RT1	5.037305		6.948672	6.134782	6.070099	6.57726	6.733063	7.367475	6.828166	7.237025	7.222714	7.308015	7.637022	7.537321	7.459305	6.307187	7.315611	7.346523	7.394166	7.785252	7.678105	7.400271	7.639199	7.584202	5,7,4'-Trimethoxyflavan_RT1	INCHIKEY:NODOVAFZWHOGIU-UHFFFAOYSA-N	C 18H 20O 4	300.1	1.63	0
1H-Indole-3-carboxaldehyde_RT1	6.361628	6.915418	7.197707	7.249169	7.106042	6.876689	8.095279	8.146787	7.750285	8.028522	8.181796	7.752203	6.889725	7.424826	7.500322	7.725528	7.865776	7.73843	8.417215	7.755213	7.621186	8.375191	8.246251	8.109485	1H-Indole-3-carboxaldehyde_RT1	HMDB:HMDB29737	C 9H 7NO	145.1	6.73	0
1H-Tetrazole, 5-phenyl-_RT10							9.241524		8.856503	9.261333		9.077971							9.387308	9.373203	9.110075		8.934362	9.178363	1H-Tetrazole, 5-phenyl-_RT10	CASNO:18039-42-4	C 7H 6N 4	146.1	18.97	0
MDV3100 (Enzalutamide)_RT1										6.292315															MDV3100 (Enzalutamide)_RT1	INCHIKEY:WXCXUHSOUPDCQV-UHFFFAOYSA-N	C 21H 16F 4N 4O 2S	464.1	5.54	0.47
14,15-LTA4_RT6								6.442124					6.532712										6.839639		14,15-LTA4_RT6	INCHIKEY:URDQSJSEGRMOIT-FDMWOPBLSA-N	C 20H 30O 3	318.2	12.66	0.62
Armexifolin_RT2	7.136394	6.666471	6.595573	6.335748	6.070725	6.525904							5.073992	5.864348	5.130529	4.636371	4.63979	6.091346			4.437111				Armexifolin_RT2	HMDB:HMDB35596	C 15H 18O 4	262.1	10.89	0
6-hydroxy-3-isopropenylheptanoic acid_RT4	7.174468		7.974495								6.876536				7.510157		8.188624	7.420974							6-hydroxy-3-isopropenylheptanoic acid_RT4	INCHIKEY:NQYDFAGFKCSWGI-UHFFFAOYSA-N	C 10H 18O 3	186.1	10.8	0.15
Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT4	6.398861															6.93723			6.365931						Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT4	HMDB:HMDB38329	C 20H 31NO 14	509.2	8.21	0.59
Cluster of Taraxacolide 1-O-b-D-glucopyranoside_RT1	6.447092	7.279845	7.231129	7.19648	7.322833	6.934507							7.205122	6.820977	7.168637	5.626621	6.38377	6.801126		4.436538					Cluster of Taraxacolide 1-O-b-D-glucopyranoside_RT1	HMDB:HMDB35610	C 21H 32O 9	428.2	6.34	0
Taraxacolide 1-O-b-D-glucopyranoside_RT1	6.447092	7.279845	7.231129	7.19648	7.322833	6.934507							7.205122	6.820977	7.168637	5.626621	6.38377	6.801126		4.436538					Taraxacolide 1-O-b-D-glucopyranoside_RT1	HMDB:HMDB35610	C 21H 32O 9	428.2	6.34	0
NCGC00160292-01!ELEGANTISSINE_RT1		6.528949		6.678748	6.516266	6.681241							6.849954	6.7967			6.224598	6.610451		4.436538					NCGC00160292-01!ELEGANTISSINE_RT1	INCHIKEY:TTZWEOINXHJHCY-WJCGARMQSA-N	C 23H 28N 2O 6	428.2	6.51	0.01
Ophiopogonin C'_RT1		6.940252				6.829841																			Ophiopogonin C'_RT1	HMDB:HMDB29312	C 39H 62O 12	722.4	9.32	0.55
Pelargonidin 3-p-coumarylglucoside_RT3					8.101207																				Pelargonidin 3-p-coumarylglucoside_RT3	INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O	C 30H 27O 12	579.2	10.98	0.47
(1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene_RT10		7.4365							7.257339													7.490964		7.295261	(1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene_RT10	HMDB:HMDB36419	C 15H 24	204.2	15.69	0.22
1,3-Octadiene_RT6		8.480258																							1,3-Octadiene_RT6	HMDB:HMDB40966	C 8H 14	110.1	16.14	0.47
MG(18:0/0:0/0:0)_RT7																				6.733103					MG(18:0/0:0/0:0)_RT7	HMDB:HMDB11131	C 21H 42O 4	358.3	21.38	0.47
1-O-Caffeoylglucose_RT2	5.065586	4.742555	5.184725	5.087991	5.060562		6.680772	6.446126	6.570621	6.509481	6.524439	6.146959	5.659574	6.073727	6.259425	5.954896	6.574365	6.520142	6.367092	6.40547	6.326605	6.108314	6.067737	5.406332	1-O-Caffeoylglucose_RT2	HMDB:HMDB36937	C 15H 18O 9	342.1	7.93	0
3-Hydroxy-8,9-dimethoxycoumestan_RT4	7.453616	7.517041	7.658895	7.656777	7.547452	7.685534	7.878848	7.914577	7.809894	7.612735	7.232401	7.371498	7.794574	7.686502	7.495711	7.602076	7.735672	7.474281	7.96561	7.882801	7.674789	6.783108	7.265993	6.407848	3-Hydroxy-8,9-dimethoxycoumestan_RT4	HMDB:HMDB30561	C 17H 12O 6	312.1	7.83	0
3,6,9-Trithia-1,11-undecanediol_RT2		5.382147	5.997842	5.865176	5.9398	5.174271	6.645051	6.379857	5.840251	6.317756	5.94004	6.052907		6.376992	6.409242	6.709253	6.607719	6.638853	6.473787	5.753962	5.879773	6.887463	6.512242	6.419692	3,6,9-Trithia-1,11-undecanediol_RT2	CASNO:14440-77-8	C 8H 18O 2S 3	242	20.82	0.05
Dattelic acid_RT13		6.349982	5.249368	5.10183		6.525945	7.679732		7.307992	7.352201	7.898411	7.448384				4.937226	6.784144			7.253776	7.010653			6.706969	Dattelic acid_RT13	HMDB:HMDB33999	C 16H 16O 8	336.1	13.72	0.1
3''-O-Caffeoylcosmosiin_RT3	6.557091	6.774946		7.101721			6.654311	6.69364	6.023225	6.4018						5.593813			6.63806	6.38841					3''-O-Caffeoylcosmosiin_RT3	HMDB:HMDB37345	C 30H 26O 13	594.1	8.45	0.18
Phe-Arg_RT5	6.088096	5.966842	6.063343	5.956896	6.043169	6.249083	5.956992	6.102371	6.375484	5.995156	5.977641	6.087156		6.294591	6.079955	6.195315	6.469779	6.437957	6.303093	5.876462	5.874746	6.290112	6.119242	5.830073	Phe-Arg_RT5	INCHIKEY:OZILORBBPKKGRI-UHFFFAOYSA-N	C 15H 23N 5O 3	321.2	20.79	0.46
N-oleoyl asparagine_RT2		6.991015			7.148936				7.426701						7.447741							7.468393			N-oleoyl asparagine_RT2	INCHIKEY:MZSJQKKCFOSWBW-VJIACCKLSA-N	C 22H 40N 2O 4	396.3	10.11	0.83
PA(17:0/0:0)_RT3	5.75169	6.116484	5.978804	5.76924	5.391912		6.666792	6.81617	7.215655	5.391074	5.336377	6.203835	6.196734	5.129874	5.567412	7.420568	5.690762	5.938306	6.910849	6.361088	6.531319	6.644865	6.05274	6.096545	PA(17:0/0:0)_RT3	INCHIKEY:AXKVUJMUBAXXKG-LJQANCHMSA-N	C 20H 41O 7P	424.3	11.19	0.02
5-Aminopentanamide_RT5	8.332645	8.370435	8.302472	8.414171		8.16703	8.576675	8.588268	8.492669	8.688066	8.338987	8.466381	8.121003	8.185752		8.371208		8.474997	8.581467	8.630344	8.613689	8.649646	8.559104	8.512084	5-Aminopentanamide_RT5	HMDB:HMDB12176	C 5H 12N 2O	116.1	6.57	0.01
Hovenidulcioside B1_RT1	6.035075	6.147353	6.115058	6.161292	6.126667	5.881964	5.505863	6.158738	6.088978	5.577264	6.197347	6.083359	5.759202	6.627287	6.637419	5.982775	5.740163	5.714407	6.082182	6.498244	6.257357	5.750446	5.992239	5.319542	Hovenidulcioside B1_RT1	HMDB:HMDB41548	C 44H 70O 16	854.5	9.72	0.18
Persicaxanthin_RT1	6.989881		6.949221	6.916471	6.721559								6.903723	6.77809	6.775245	7.686719		7.119006							Persicaxanthin_RT1	HMDB:HMDB34952	C 25H 36O 3	384.3	10.54	0.05
Pinostrobin 5-O-glucoside_RT5	6.746155		6.296749	6.445084	6.731123					6.551197	6.521533						6.424325	6.683744	6.246503						Pinostrobin 5-O-glucoside_RT5	INCHIKEY:PKWCARAECWHBCL-UHFFFAOYSA-N	C 22H 24O 9	432.1	10.96	0.19
Margaroylglycine_RT2																	6.526655	6.391922							Margaroylglycine_RT2	HMDB:HMDB13246	C 19H 37NO 3	327.3	11.3	0.02
N-Oxide abiraterone sulfate	6.896917	6.785121	6.866086	6.916679	6.974936	6.93559	6.367187	6.935311	6.653149	6.617294	6.949959	6.516498	7.136154	6.808228	6.895609	6.807337	6.893287	6.812433	6.536812	7.026174	6.240714	6.821603	7.292728	6.526896	N-Oxide abiraterone sulfate	HMDB:HMDB60848	C 24H 31NO 5S	445.2	8.57	0.53
Pipemidic acid_RT1	6.562987	6.415721	6.316998	5.836692	6.388775	5.768164	6.198155	6.410848	6.188505	6.303933	6.675654	6.739364		4.975604	6.097699			4.963218	4.204195	5.238891		6.193172	6.856238	6.632889	Pipemidic acid_RT1	HMDB:HMDB41989	C 14H 17N 5O 3	303.1	5.4	0
S-cucujolide V_RT3													7.444699												S-cucujolide V_RT3	INCHIKEY:JSZKXZJGTWVDOI-FMASVTSHSA-N	C 14H 22O 2	222.2	7.85	0.47
Ceriporic acid A_RT11																		6.819352							Ceriporic acid A_RT11	INCHIKEY:CJCOOGIIQHVIQI-QGZVFWFLSA-N	C 19H 34O 4	326.2	17.1	0.47
D 4476_RT3	6.747647	6.64629	6.680387	6.841922	7.006727	6.172273	7.275437	7.01915	6.879176	7.191912	6.534159	7.140137	6.784329	6.929049	6.84046	6.416387	6.503627	6.58415	7.265673	7.088481	7.253467	7.288067	6.647217	6.928045	D 4476_RT3	CASNO:301836-43-1	C 23H 18N 4O 3	398.1	9.08	0.06
DGTS 27:2												6.373487								4.376665		6.851246	7.281851	6.722139	DGTS 27:2	INCHIKEY:JKJHWBIZVSBQDE-QBTNJIBQSA-N	C 37H 67NO 7	637.5	13.56	0
Sinapoylspermine_RT8	6.805556	6.961468	6.739922	6.67804	6.555207	5.824901	6.995475	7.066406	7.021682	7.221697	6.064011		6.550826		7.000536	6.663463	6.657186	6.422365	6.761699	6.965168	6.958905		6.794504	6.973313	Sinapoylspermine_RT8	HMDB:HMDB33479	C 21H 36N 4O 4	408.3	16.13	0.53
Ergoloid mesylate_RT3	6.954796		6.865565		7.296843	7.19672	7.357549			7.362851		7.416204			7.163796	6.690987	6.765136	6.708453	7.073276	6.851285	7.010285	6.427144			Ergoloid mesylate_RT3	HMDB:HMDB15183	C 30H 41N 5O 8S	631.3	10.93	0.6
PA(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	6.798553	7.02865	7.57533	7.474157	7.200054	6.62476	5.100986	6.929619	5.100561						7.806298	7.324062	7.094095	6.948102	7.137619	6.93673	5.229791	5.815998	7.511815		PA(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:JSBBBFSYULPXFC-XXXCZOBQSA-N	C 47H 77O 8P	800.5	16.48	0.08
(9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid_RT1									6.511932					7.363093	7.282123			7.45284							(9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid_RT1	HMDB:HMDB31098	C 18H 26O 3	290.2	7.22	0.13
Spiramycin	7.793042	8.039248	8.22008	8.189529	8.195715	8.105589	5.97025	6.458926						8.471698	8.619883	7.712298	7.37457	7.684803	6.757237	6.701129	6.771738	6.774687	6.179622	6.108523	Spiramycin	INCHIKEY:HQKJVXPZSGRXCT-NUFLVFHKSA-N	C 44H 76N 2O 13	840.5	13.8	0
Hydroxyvalerylcarnitine_RT6	7.53189		8.00984	7.760157		7.496027		7.97208	8.098936	7.956033	7.433045	7.667529	7.873937	6.894191	7.645921	7.596272		7.550007	7.953291	7.974923		7.735209		7.33581	Hydroxyvalerylcarnitine_RT6	HMDB:HMDB13132	C 12H 25NO 5	263.2	15.76	0.98
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	5.914256	6.153024	6.352057	6.125707	6.599966	5.870722	5.567362		5.468685				6.002451	6.299169	6.627716	6.74523	5.819463	6.160325	7.333416	6.899946	7.225833	7.340505	6.920401	5.530416	PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	HMDB:HMDB08715	C 52H 82NO 8P	879.6	14.83	0
D 4476_RT6	5.764745	5.900538	5.297099	5.431633	6.041286	5.512923	5.077178	4.461192		4.362537				6.382113	6.332361		5.867328	5.60793	4.641994	5.780341	5.801363	5.917843	6.052624		D 4476_RT6	CASNO:301836-43-1	C 23H 18N 4O 3	398.1	21.03	0.23
3,4-Epoxy-6,9-octadecadiene_RT2		7.409366	6.767363	7.517227	7.495585	7.554099	7.559019	7.152742	6.900355	7.522528	6.520015	7.34274	6.996867	6.681834	6.748433	7.141593		7.246162	7.499721	7.433092				7.31171	3,4-Epoxy-6,9-octadecadiene_RT2	INCHIKEY:YBICCWVMVPFDAY-HDXUUTQWSA-N	C 18H 32O	264.2	10.18	0.45
Tri-N-acetylchitotriose_RT2	6.983608	6.907267	6.879882	7.025162	7.932827	6.825639	6.355117	6.284302	6.495322	6.684675	6.511952	6.522215	6.674826	6.815708	6.895563	6.662223	6.93763	6.798957	6.455625	7.32761	6.235569	7.10203	7.358069	6.282518	Tri-N-acetylchitotriose_RT2	HMDB:HMDB06698	C 24H 41N 3O 16	627.2	9.3	0.21
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT8														7.485308											5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT8	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	28.86	0.47
(6E,8E)-4,6,8-Megastigmatriene_RT3					8.183244		8.221378	8.332471		8.369935		8.059724	7.9351				8.472504	8.403144	8.466095	8.50099	8.471991		8.325315		(6E,8E)-4,6,8-Megastigmatriene_RT3	HMDB:HMDB35180	C 13H 20	176.2	12.84	0.09
5'-Carboxy-gamma-chromanol_RT2		7.199851					8.444486				8.168274		7.256577	7.383873										8.432573	5'-Carboxy-gamma-chromanol_RT2	HMDB:HMDB12799	C 18H 26O 4	306.2	16.91	0.76
6-[5]-ladderane-1-hexanol_RT13						7.418738																			6-[5]-ladderane-1-hexanol_RT13	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	13.8	0.47
9-heptadecynoic acid_RT1																	6.464481								9-heptadecynoic acid_RT1	INCHIKEY:OIDILZDVQSVDKF-UHFFFAOYSA-N	C 17H 30O 2	266.2	7.52	0.47
CAY10408_RT2					6.664585			6.918056	7.350684	7.090799		6.55829	6.87847	7.165241	7.006859	7.082652	6.815378	6.641455	7.394958	7.282727		7.158506	7.014823		CAY10408_RT2	CASNO:212310-16-2	C 23H 36O 5	392.3	13.99	0.25
DGTS 36:8								5.825928											5.01625	6.171623	6.249266	4.226315	5.286488		DGTS 36:8	INCHIKEY:HLPVJSSLJYZBFZ-HEQLBQCLSA-N	C 46H 73NO 7	751.5	14.83	0
Palmitamide_RT4		6.896066	6.855241	6.968642	6.82209	5.72106	5.076904	5.947458		6.942605			5.087678	6.984107		6.95756			6.968505		6.912146				Palmitamide_RT4	CASNO:629-54-9	C 16H 33NO	255.3	13.89	0.52
Eriodictyol 7-(6-galloylglucoside)_RT2		7.25684		6.800069	7.410287		7.094995	7.483515	7.302042	6.841108	5.982318	6.818888				7.167292	7.03849	6.822565	7.506066	7.376153	6.917523				Eriodictyol 7-(6-galloylglucoside)_RT2	HMDB:HMDB39921	C 28H 26O 15	602.1	7.88	0
8E,10Z-Tetradecadienal_RT7	8.047065								8.039836	8.224748		8.005608			8.074803	8.080503	8.247727			8.355398		8.324486	8.172085		8E,10Z-Tetradecadienal_RT7	INCHIKEY:NFBOSIATGBWEHX-SCFJQAPRSA-N	C 14H 24O	208.2	26.62	0.68
Docosahexaenoyl glycine		5.512987	6.804591	6.638673	6.798707		6.303593	6.608559		6.583317		5.978786	7.037184	6.932228	7.233775	6.378861	5.101028	5.633187		6.173125		6.000405		5.901031	Docosahexaenoyl glycine	CASNO:132850-40-9	C 24H 35NO 3	385.3	15.24	0.34
Cyclotetrasiloxane, octamethyl-_RT9	6.856065					6.668123													6.627275				6.702807		Cyclotetrasiloxane, octamethyl-_RT9	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	12.35	0.75
TEGASEROD MALEATE_RT7	7.059268	7.28788	7.470933	6.494306	6.863014	6.702817	6.756453	6.869279	7.258187	7.328295	6.845304	6.686074		6.760115	6.514318	7.133125			7.053123	7.120346	7.316532	6.787147	6.2548	7.223614	TEGASEROD MALEATE_RT7	INCHIKEY:IKBKZGMPCYNSLU-UHFFFAOYSA-N	C 16H 23N 5O	301.2	15.94	0.08
1-(1-Propenylthio)propyl propyl disulfide_RT9		8.613272		8.568279							8.442556								8.792757	9.013822	8.837261	8.807608		8.666952	1-(1-Propenylthio)propyl propyl disulfide_RT9	HMDB:HMDB33041	C 9H 18S 3	222.1	24.28	0
Diethyl phthalate_RT7	9.266747	9.354459																							Diethyl phthalate_RT7	CASNO:84-66-2	C 12H 14O 4	222.1	25.58	0.01
Cohulupone	8.640886	6.738989	7.699247	6.805273	7.143086	6.846201		7.261381	7.822917	7.294271	7.081385	8.692134	5.524998	6.959858	7.05247	7.21986	7.787111	7.020469	8.861708	8.9047	7.776173	8.859068	6.757214	7.122909	Cohulupone	HMDB:HMDB30064	C 19H 26O 4	318.2	10.89	0.21
Distichonic acid B_RT4							6.264377	6.58656		6.178867						7.025428	7.742196		7.251904	6.211555	6.825587		5.702417		Distichonic acid B_RT4	HMDB:HMDB38753	C 10H 18N 2O 8	294.1	10.8	0.02
Viscutin 1_RT4	6.55916	4.746947			6.219351	5.575332	7.623504	6.598227	7.349603	7.105143	5.541178	6.199502				7.524783	6.927673	5.214998			6.190539	6.223592			Viscutin 1_RT4	INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N	C 27H 26O 11	526.1	14.1	0.03
1,25-Dihydroxyvitamin D3 3-glycoside_RT2													6.611024				5.65461			6.170002					1,25-Dihydroxyvitamin D3 3-glycoside_RT2	INCHIKEY:UCQHUTIFFMTBFB-DAHKFYDDSA-N	C 33H 54O 8	578.4	18.27	0.6
Butyl levulinate_RT5		8.355444				8.052156								8.501283	7.970814	8.54686	8.205073								Butyl levulinate_RT5	HMDB:HMDB40165	C 9H 16O 3	172.1	11.03	0.24
Leupeptin analogue LVR (or VLR)_RT1														6.807305	6.636701						6.854007				Leupeptin analogue LVR (or VLR)_RT1	INCHIKEY:SEQYPUIPGIGBNQ-UHFFFAOYSA-N	C 19H 36N 6O 4	412.3	11.08	0.18
3-Hydroxy-10'-apo-b,y-carotenal_RT3					6.858878	7.939255	8.519182	8.591221	8.24659	8.308717		8.719386			6.307021	7.323308	6.909879		8.25918	8.321095	8.575209	8.306597	8.564646	8.291842	3-Hydroxy-10'-apo-b,y-carotenal_RT3	HMDB:HMDB39019	C 27H 36O 2	392.3	11.25	0
PA 41:5_RT1													6.702919												PA 41:5_RT1	INCHIKEY:UMWCPOAWUDKKLI-DULBSCPCNA-N	C 44H 77O 8P	764.5	14.22	0.47
3-Hydroxyoctanoic acid_RT2		7.337104					7.749811		6.77107								6.887951		7.882072		6.994679	8.019945	7.030746	6.947294	3-Hydroxyoctanoic acid_RT2	CASNO:14292-27-4	C 8H 16O 3	160.1	11.16	0.19
Furaneol 4-glucoside_RT2		5.505652	5.441862	5.472307	5.853828		6.376498	6.118765	5.747571	6.300271	5.057335	5.363774	6.721895		6.387011				6.419956	6.229537	5.91005	6.261658	5.86117	6.240283	Furaneol 4-glucoside_RT2	HMDB:HMDB32992	C 12H 18O 8	290.1	9.9	0.04
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT3	7.380323	7.463456	7.517611	7.345249	7.436954	7.559567	7.784281		7.76831	7.999589			7.956079	7.918898	8.06481	7.858864	7.978372	7.862953	7.893614	7.746713		7.766091			25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT3	INCHIKEY:ZBBMFEWVLJKYSU-JQJQXOMGSA-N	C 27H 38O 2	394.3	10.42	0.19
Mayolene-19_RT4								5.606859							5.032522						6.767885	5.935023	4.573018		Mayolene-19_RT4	INCHIKEY:ZBRFIBBSTKLUNQ-XGYXFQHVSA-N	C 37H 66O 4	574.5	15.58	0.64
MGDG 30:3_RT2																			6.660384			6.265835	5.444871		MGDG 30:3_RT2	INCHIKEY:MMMQFDUGRQODRO-KMHPAXFOSA-N	C 39H 68O 10	696.5	20.9	0.4
Glycerophosphocholine_RT1							9.141202	9.494325	8.617445	9.087687	9.041904	9.262281	8.697585			8.10177			8.918139	9.049731	9.104757	9.295424	9.334068	9.424148	Glycerophosphocholine_RT1	HMDB:HMDB00086	C 8H 20NO 6P	257.1	1.16	0
22-keto-26-Hexacosanolide_RT1										6.634484										6.434579			6.595801	6.764537	22-keto-26-Hexacosanolide_RT1	INCHIKEY:ZBDDNIFFGBJABU-UHFFFAOYSA-N	C 26H 48O 3	408.4	11.31	0.14
NCGC00180117-02!4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol_RT2	7.350964	6.986473	6.711306	6.709979	7.649677	7.870826	7.826571	7.948328	7.882519	8.423774	7.885564	8.1959		6.8692	7.372972	7.159493	6.670793	6.6047	8.03947	7.716086	7.968339	7.944183	7.477041	7.459476	NCGC00180117-02!4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol_RT2	INCHIKEY:HGXBRUKMWQGOIE-AFHBHXEDSA-N	C 20H 22O 6	358.1	9	0
(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT4			9.232194					9.39495							9.204813				9.402098				9.299144		(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT4	INCHIKEY:LZTXMVHOUSVQPL-XLDAUDPLSA-N	C 26H 42O 4	418.3	8.33	0.85
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT2	6.237809	6.094391	6.369332	6.444826		5.703022	5.709895						5.545744	6.448547	6.301053	6.495064	6.302996	4.727214	6.001741	6.310938		6.24821	6.607526		PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT2	INCHIKEY:NAVULVNLGJVPQU-DFBNLFNOSA-N	C 29H 47O 12P	618.3	10.5	0.17
cholesta-5,7,8(14),22E-tetraen-3-one_RT1			6.681053	6.82352	6.697447	6.704556				6.798058				6.581728	7.683496	7.277179	7.113282	6.869265	6.590884						cholesta-5,7,8(14),22E-tetraen-3-one_RT1	INCHIKEY:AJRNPFZYKICTEM-AQAVSRJYSA-N	C 27H 38O	378.3	10.06	0.04
Catechin 7-O-beta-D-xyloside_RT2	5.270449	5.279975	5.085616	6.102051	6.125902	6.225423									5.091473	6.659863	6.412077	4.977497							Catechin 7-O-beta-D-xyloside_RT2	INCHIKEY:UQKKDJWFQBNZBJ-JYHYTRAHSA-N	C 20H 22O 10	422.1	8.84	0
11-deoxy-PGE1_RT2								6.608558												6.80892					11-deoxy-PGE1_RT2	INCHIKEY:DPNOTBLPQOITGU-LDDQNKHRSA-N	C 20H 34O 4	338.2	10.32	0.55
Piperdial_RT11			8.774091																						Piperdial_RT11	HMDB:HMDB35798	C 15H 22O 3	250.2	29.85	0.47
PS(21:0/0:0)																			5.773942	6.1421	6.567168	6.307765	5.536676		PS(21:0/0:0)	INCHIKEY:IFZCAKDVWKLKEK-RPBOFIJWSA-N	C 27H 54NO 9P	567.4	11.37	0
polypodine B_RT1	6.291579	6.359456	6.958372	6.197699	6.603457	6.015806	4.782967	5.298725	5.532681	4.352574		4.596088	6.574131	6.600752	6.915318	6.527756	5.711792	5.554267	4.590056	4.825307					polypodine B_RT1	INCHIKEY:GMFLGNRCCFYOKL-ACCCYTKYSA-N	C 27H 44O 8	496.3	11.85	0
Glutaminyl-Glutamate_RT2		6.641984	7.395303	7.904244				7.54383				6.778906	7.335352		8.222157		7.139489	7.406128	7.44157	7.594792			7.289305	7.28841	Glutaminyl-Glutamate_RT2	HMDB:HMDB28796	C 10H 16N 3O 6	274.1	2.74	0.88
15R-PGE2 methyl ester_RT7		6.78428							8.015509	7.949601	7.405833	7.593869	7.467875						7.828753		8.240776			7.559495	15R-PGE2 methyl ester_RT7	INCHIKEY:WGCXTGBZBFBQPP-KKUAIEMYSA-N	C 21H 34O 5	366.2	12.82	0.12
Phloretin 3',5'-Di-C-glucoside_RT4							7.49189	7.726254	7.768882	7.757709	8.050074	7.990815	6.678989	6.899556	6.141803				7.704698	7.586581	7.587122	7.610973	7.594728	7.88306	Phloretin 3',5'-Di-C-glucoside_RT4	INCHIKEY:WAWHTTXPRUWFCZ-WKKNATGFSA-N	C 27H 34O 15	598.2	13.86	0
5,10-Pentadecadien-1-ol_RT10			7.716515				7.642273																		5,10-Pentadecadien-1-ol_RT10	HMDB:HMDB31111	C 15H 28O	224.2	26.78	0.56
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene_RT2					8.199824	7.776923									8.303672	7.996804									2-Ethoxy-1-methyl-4-(1-methylethyl)benzene_RT2	HMDB:HMDB37272	C 12H 18O	178.1	8.52	0.41
Cyclotetrasiloxane, octamethyl-_RT14		8.226335		8.19733			8.284996						7.831704					8.410454		8.373198	8.37707			8.275862	Cyclotetrasiloxane, octamethyl-_RT14	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	23.92	0.8
Limocitrin 3-rhamnoside_RT6			8.407999																						Limocitrin 3-rhamnoside_RT6	HMDB:HMDB37578	C 23H 24O 12	492.1	12.45	0.47
Epidihydrophaseic acid_RT1	6.818424	6.685031	6.497375	7.112388		7.027513		4.848028	4.845973	6.204136	4.808728	6.192063	7.166399	6.771706	7.102184	6.372997	7.201076	7.144578	6.458957	6.12059	6.297122	6.058635	5.622436	5.661591	Epidihydrophaseic acid_RT1	HMDB:HMDB38661	C 15H 22O 5	282.1	9.44	0.01
3b,15b,17a-Trihydroxy-pregnenone_RT6										10.19238	9.764599	10.01343							10.15415					9.982893	3b,15b,17a-Trihydroxy-pregnenone_RT6	HMDB:HMDB00353	C 21H 32O 4	348.2	12.49	0.04
2,4-Dodecadienoic acid pyrrolidide								6.30628											6.883886	7.344497	6.834098				2,4-Dodecadienoic acid pyrrolidide	HMDB:HMDB38841	C 16H 27NO	249.2	14.19	0
9,12,15-octadecatrienal_RT10			7.360207							6.950787					7.163256		7.314693								9,12,15-octadecatrienal_RT10	INCHIKEY:TUCMDDWTBVMRTP-IUQGRGSQSA-N	C 18H 30O	262.2	13.39	0.74
Hexacosanedioic acid_RT4											6.430034		6.976618	6.271242			7.158282						7.114804		Hexacosanedioic acid_RT4	INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N	C 26H 50O 4	426.4	16.32	0.61
2-Carboxy-5,7-dimethyl-4-octanolide_RT3		7.135998	7.285638		7.106319			7.920433					6.721663	7.889998			7.211764	8.310857				8.143167			2-Carboxy-5,7-dimethyl-4-octanolide_RT3	HMDB:HMDB30986	C 11H 18O 4	214.1	10.73	0.71
Cer 30:3_RT3			7.397832									6.742954				6.665775									Cer 30:3_RT3	INCHIKEY:VXBPYIAGMBEYFW-ZGHHNQFVNA-N	C 30H 55NO 3	477.4	15.56	0.58
Pipemidic acid_RT2	7.332655	7.34798	7.088863	6.981787	7.253327	7.158239	7.585444	7.50799	7.261503	7.472215	7.523456	7.552287	7.17568	7.167335	7.206656	7.212956	7.148338	7.191025	7.223556	7.303979	7.067474	7.497731	7.699897	7.744966	Pipemidic acid_RT2	HMDB:HMDB41989	C 14H 17N 5O 3	303.1	6.03	0
Carmaphycin B_RT3					5.776626					5.458978		6.889933		5.668738	6.06423	4.651699		4.389291	6.407221	3.941955	6.725134	4.895105	5.926607	6.591912	Carmaphycin B_RT3	INCHIKEY:ODAZGDXFSFEAAA-JJPBMRITSA-N	C 25H 45N 3O 7S	531.3	10.58	0.12
Cer 25:0_RT2	5.81728	6.155722	6.653623		6.349126		6.681854	6.944146	6.616819	6.528237	4.823983	4.578389		6.29233	6.425163	5.877269	6.366697		7.050989	6.761416	6.867342	7.066033		6.825094	Cer 25:0_RT2	INCHIKEY:ABGQHQLWSOKRJG-UIYJTSPENA-N	C 25H 51NO 3	413.4	13.05	0.26
Isoeugenol phenylacetate_RT1	6.589723	6.719316	6.493307	6.434667	6.611355	6.676218	6.419849	5.995674	6.895723	5.807147			5.788972	7.08217	6.597402	6.699605	6.801506	6.54048	6.653983	6.041669	6.270892	5.950083	6.475983	5.901917	Isoeugenol phenylacetate_RT1	HMDB:HMDB37278	C 18H 18O 3	282.1	11.35	0.02
(+)-Mayurone_RT6					8.504642										8.380037										(+)-Mayurone_RT6	INCHIKEY:OZVBAFBRWKCCHV-BPNCWPANSA-N	C 14H 22O	206.2	22.62	0.55
15Z-docosenoic acid_RT1	6.540155	6.391527	6.503429	6.279229	6.247254	6.393104	6.935646	6.797019	7.145132	6.419193	5.472972	6.326298	6.201742	6.455351	6.351607	6.563524	6.685694	6.722498	6.606028	6.998634	6.635035	6.884727	6.660673	6.393784	15Z-docosenoic acid_RT1	INCHIKEY:KPGGPQIHJCHVLZ-FPLPWBNLSA-N	C 22H 42O 2	338.3	11.28	0.01
PtdIns-(3,4,5)-P3 (1,2-dioctanoyl)							5.618513	6.484061	6.483213	6.339609	6.241533		6.809526	6.651962	6.940547				6.656727	6.860095	6.963617	6.591461	5.768445		PtdIns-(3,4,5)-P3 (1,2-dioctanoyl)	INCHIKEY:ANFYVAHJWGJYAT-UHFFFAOYSA-N	C 25H 50O 22P 4	826.2	1.26	0
3-(3,4-Methylenedioxyphenyl)propenal_RT11																8.89924									3-(3,4-Methylenedioxyphenyl)propenal_RT11	HMDB:HMDB33813	C 10H 8O 3	176	27.66	0.47
LY 171883_RT2							7.389005					6.646143								7.085459		7.231012			LY 171883_RT2	INCHIKEY:MWYHLEQJTQJHSS-UHFFFAOYSA-N	C 16H 22N 4O 3	318.2	15.97	0.72
5E,7Z-Dodecadienal_RT7										8.380222														8.235513	5E,7Z-Dodecadienal_RT7	INCHIKEY:LDQDYNHCLZNOFB-IGTJQSIKSA-N	C 12H 20O	180.2	25.67	0.55
MOSAPRIDE CITRATE_RT2	5.078791	5.236419	5.704602		5.619037		5.124607	6.153795	6.159484	5.491864	6.657235			5.818384	6.282251				6.250311			6.412416	6.287023	6.346061	MOSAPRIDE CITRATE_RT2	INCHIKEY:YPELFRMCRYSPKZ-UHFFFAOYSA-N	C 21H 25ClFN 3O 3	421.2	6.61	0.13
5,7-Dihydroxy-8,4'-dimethoxyflavanone_RT2	7.230945	7.171069	7.230442	7.272831		7.054691	6.956743	7.30385	7.060717	7.942651	7.257307	5.93329	7.292672	7.442323	7.701758	7.157833	7.233216	7.163493	7.372626		7.37823	7.640701	5.975684		5,7-Dihydroxy-8,4'-dimethoxyflavanone_RT2	INCHIKEY:OEIMDRYTCVDDQH-AWEZNQCLSA-N	C 17H 16O 6	316.1	8.31	0.68
9-HPODE_RT9	7.614484	9.248837				9.029601		7.944998	8.199676	8.14454	8.395703	7.506999	8.779782	7.535702	6.822999	9.036425	8.341255	8.302999	8.506847		7.501943	7.771529			9-HPODE_RT9	INCHIKEY:JGUNZIWGNMQSBM-KPWHUNMNSA-N	C 18H 32O 4	312.2	11.03	0.66
N-Acetylhistidine_RT1			4.908372	6.483271			7.57045					7.089865	7.421269		6.072717				8.002272	5.660415			7.319862		N-Acetylhistidine_RT1	HMDB:HMDB32055	C 8H 11N 3O 3	197.1	1.29	0.81
NCGC00380595-01!(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde_RT1	6.275644	5.789028	6.310466	6.251189	6.107368	6.260411	6.266322	6.0976	6.397082	5.760863	6.083492	5.570704	5.340657	5.963003	5.952758	5.573068	6.125896	6.053954	6.501423	6.060349	6.255913	5.011247		5.382329	NCGC00380595-01!(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde_RT1	INCHIKEY:QVMUHZHZYCDMAI-RYUDHWBXSA-N	C 12H 12O 5	236.1	6.32	0
Santene_RT7		8.84491											8.657263									9.023598			Santene_RT7	HMDB:HMDB38140	C 9H 14	122.1	16.16	0.63
5beta-Cholestane-3alpha,7beta,12alpha,25-tetrol								7.204242															6.699159		5beta-Cholestane-3alpha,7beta,12alpha,25-tetrol	INCHIKEY:NTIXPPFPXLYJCT-ATDFMCHNSA-N	C 27H 48O 4	436.4	12.48	0.53
MLS001076487-01!Ouabain octahydrate												7.259918	6.879018						7.339189			6.5039	6.641151		MLS001076487-01!Ouabain octahydrate	INCHIKEY:MVMUAXUYSJSGSG-HYIHJNQISA-N	C 29H 46O 13	602.3	10.2	0.69
Elenaic acid_RT6	7.200066	7.074941	7.084467		7.775403		7.016227		7.180569	7.292334			7.707084	7.22736		7.611815	7.379261	7.150043	7.266669		7.103184				Elenaic acid_RT6	HMDB:HMDB39136	C 11H 14O 6	242.1	9.99	0.44
Isovanillic acid_RT1					6.694658									6.578366							6.650724				Isovanillic acid_RT1	HMDB:HMDB60003	C 8H 8O 4	168	1.42	0.66
3-Sialyl Lewis							6.381908	6.577632	6.137192	6.793473	6.057888	6.747459	4.998642						6.032392	6.505622	6.077934	6.911403	6.475065	6.697949	3-Sialyl Lewis	HMDB:HMDB06579	C 31H 52N 2O 23	820.3	9.26	0
N-gamma-Glutamyl-S-propylcysteine_RT1	5.064237	5.269559	5.588066				6.547379	5.877166	6.72217	6.640509	5.573517	6.155209		5.323921	5.469503		5.443502	5.338953	5.372302	5.516649	5.183525	5.642801	6.350118	5.887236	N-gamma-Glutamyl-S-propylcysteine_RT1	HMDB:HMDB39096	C 11H 20N 2O 5S	292.1	5.5	0
PG(16:1(9Z)/0:0)_RT2	7.910313	7.867223	8.247121	7.3826	7.695543	7.586781	5.869885	6.782403	5.980689	4.990366		5.637543	8.002354	8.188175	8.069983	7.922042	7.197196	6.973998	5.514372	5.623336	5.237771	5.748945	6.061553	5.154884	PG(16:1(9Z)/0:0)_RT2	INCHIKEY:JSKJPUCKVIJTKI-PNHFMCTPSA-N	C 22H 43O 9P	482.3	10.71	0
3,15-Epoxy-6-caryophyllene_RT1	7.988557	7.971251		7.854755		7.234806					7.825975														3,15-Epoxy-6-caryophyllene_RT1	HMDB:HMDB36793	C 15H 24O	220.2	9.46	0.12
Limonexic acid_RT1	5.100675	5.331452	7.000665	5.490873	6.775648	6.613526	7.220059	7.351659	6.76702		6.582401	7.163175	6.697209	6.860786	7.05679	7.062945	6.536159	6.517217	6.891366	7.131676	7.171034	6.705512	7.224879	6.984778	Limonexic acid_RT1	HMDB:HMDB36075	C 26H 30O 10	502.2	8.61	0.2
Monopalmitolein (9c)_RT1					5.650423		6.103796	5.965519	5.797984			6.385225	5.840611			6.048056	6.262853	5.534215	6.161194		5.990288	6.638968	7.177015	6.929501	Monopalmitolein (9c)_RT1	CASNO:37515-61-0	C 19H 36O 4	328.3	9.92	0
PE(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))_RT3	7.703257	7.992749	7.845175		7.586129	7.69392	7.490177		7.286978	5.608083			8.1262	7.889734		7.813961	7.061069	8.021098	7.456911	6.551783	7.027174	7.833507	7.111478	6.933281	PE(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))_RT3	HMDB:HMDB09395	C 45H 80NO 8P	793.6	20.7	0.11
1,3-Octadiene_RT10						8.204265				8.471622					8.245331										1,3-Octadiene_RT10	HMDB:HMDB40966	C 8H 14	110.1	26.8	0.64
(10E)-19-(3-carboxylpropyl)vitamin D3 / (10E)-19-(3-carboxylpropyl)cholecalciferol_RT5		6.84745				6.941156								6.979068		8.061966	7.277953					6.321906		6.309434	(10E)-19-(3-carboxylpropyl)vitamin D3 / (10E)-19-(3-carboxylpropyl)cholecalciferol_RT5	INCHIKEY:AVESXZIXJGDLRC-LVAGTQQESA-N	C 31H 50O 3	470.4	14.88	0.2
Viscutin 2					6.260308	6.905131							5.355506	6.065379	5.76089	5.822885	5.629943								Viscutin 2	INCHIKEY:QTZATSRJHQIPRH-PXEPPPPFSA-N	C 29H 28O 12	568.2	10.06	0.02
Thymol_RT10										9.119058	9.414479	8.888968				8.950415									Thymol_RT10	CASNO:89-83-8	C 10H 14O	150.1	27.02	0
N-Oleoyl-L-serine_RT1	6.881438	6.871705	6.914559	6.858191	6.743996	6.998036	6.277071	5.570687	6.817478	6.667659	5.390689	5.134131	6.833706	7.050958	6.672373	6.734817	7.297074	7.372024	6.849656	6.466142	6.269402	5.965569	5.743796	5.012052	N-Oleoyl-L-serine_RT1	CASNO:107743-37-3	C 21H 39NO 4	369.3	10.88	0
_130094_RT4								6.098834	5.133031	6.236782	5.692477	6.219266							6.481544	5.690337	6.281001	4.880104			_130094_RT4	INCHIKEY:PRYGKAJEGXTQNF-UHFFFAOYSA-N	C 20H 14N 4O 3	358.1	10.59	0
5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone_RT2																	4.775206	6.325735							5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone_RT2	INCHIKEY:IBKHFDNXHBVBAD-UHFFFAOYSA-N	C 23H 22O 8	426.1	11.65	0.22
D-Cystine	6.328099	6.32623	6.268767	6.017905	5.07994	4.906343	6.702409	6.820265	6.649587	6.985936	6.671858	6.595644		5.740127	6.450566	6.050075	6.841923	6.817894	6.749891	6.972767	6.790147	6.880887	6.991755	6.940151	D-Cystine	INCHIKEY:LEVWYRKDKASIDU-QWWZWVQMSA-N	C 6H 12N 2O 4S 2	240	13.85	0
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide_RT1	7.49832	7.415668	7.703127	6.817233	7.158751	7.262213	7.547887	7.91285	7.54853	7.401281	6.882012	7.2474				6.848775	7.325707	7.448716	6.533251	7.750204	7.604854	6.846007	7.500501	7.208361	2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide_RT1	HMDB:HMDB34395	C 9H 14O 2S 3	250	0.9	0
MG(18:0/0:0/0:0)_RT8					6.913016			6.418214											7.002439						MG(18:0/0:0/0:0)_RT8	HMDB:HMDB11131	C 21H 42O 4	358.3	21.88	0.62
Tridihexethyl_RT3	6.998784	7.056166	7.14049	6.645046	6.911176	7.007415	7.098749	7.18886	6.953482		6.935778		6.564638	6.550589	7.127916		6.764352	6.795138	7.30552	7.00093	7.027241	6.76537	6.68589	6.713514	Tridihexethyl_RT3	HMDB:HMDB14648	C 21H 36NO	318.3	15.25	0.03
Cnidimol 7-glucoside_RT1	7.085623	7.294048		7.331602	7.109032	7.318437			6.82168				7.173384	7.757059		7.250463	6.580342	6.588123							Cnidimol 7-glucoside_RT1	HMDB:HMDB40502	C 21H 26O 10	438.2	7.35	0.02
(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT13		7.706024	7.857633	7.37265	7.432014	7.488446		7.664507	7.776557						7.10815		7.811875	7.662463	8.039716	7.789952	7.915912	7.980311	7.694573	7.412307	(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT13	HMDB:HMDB40611	C 18H 32O 5	328.2	16.08	0.03
7-Ethoxy-4-methylcoumarin_RT7														8.227185		8.2745	8.422492								7-Ethoxy-4-methylcoumarin_RT7	CASNO:87-05-8	C 12H 12O 3	204.1	23.55	0.06
10R-HpOME(11Z)_RT15				5.715817			5.723327	6.483764	5.07301	4.881278		5.46182							5.124117	4.945357	5.919733	4.803418	5.597883	5.378068	10R-HpOME(11Z)_RT15	INCHIKEY:LKIRUSOJIKWGGD-IFCKCIONSA-N	C 18H 34O 4	314.2	20.83	0.03
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate_RT2			6.68603		6.747456										4.920162										Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate_RT2	HMDB:HMDB32099	C 24H 36O 6	420.3	11.58	0.59
MLS001097661-01!_RT1	6.953555	6.785299			7.027517										6.889649			6.344659							MLS001097661-01!_RT1	INCHIKEY:TYLVGQKNNUHXIP-BLDYGQTMSA-N	C 45H 49NO 13	811.3	8.69	0.33
SQDG 40:9_RT1							6.532298	5.955546			6.275738	6.744743			6.910252						7.062387	6.787835			SQDG 40:9_RT1	INCHIKEY:PWYWUHOEYGFNPL-QSIUPGLNSA-N	C 49H 76O 12S	888.5	9.72	0.71
SQDG 40:9	6.991634	6.836536	6.601364	6.746414		5.917498	7.567646	8.56953	7.405977		7.461497	7.349647	6.75819	7.019398	7.141864	6.95291	6.904916	6.884939	7.302799	7.790538	8.299278	7.254789	7.602136	7.260474	SQDG 40:9	INCHIKEY:UDPCXOAYPRSLHX-OVHMXXHZSA-N	C 49H 76O 12S	888.5	10.86	0.01
PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT3	4.650852	6.930367	6.75369			6.114245	6.398885	6.958207	7.002841	6.462931			6.004901	6.404017	6.358876	4.666721	6.533411	6.497028	6.583195	7.103194	6.993372	7.047009	7.115428	7.385484	PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT3	HMDB:HMDB11354	C 41H 72NO 7P	721.5	16.9	0.03
MLS001158594-01!(3S)-N-[(2S)-1-(2,4-dimethylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide_RT2			4.94978								6.128689	6.547841												6.550159	MLS001158594-01!(3S)-N-[(2S)-1-(2,4-dimethylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide_RT2	INCHIKEY:CFQJYANOZLREKD-KAYWLYCHSA-N	C 29H 30N 4O 2	466.2	12.3	0.13
3S,7,11-Trimethyl-6E,10-dodecadienal_RT7			8.368958														8.531533	8.512468		8.552459	8.455979				3S,7,11-Trimethyl-6E,10-dodecadienal_RT7	INCHIKEY:ITBYWGRSPHMAEE-HNRFISLBSA-N	C 15H 26O	222.2	25.28	0.05
Trp(Dioxidation)-Ala-Lys_RT1			7.61307		7.193356			6.987628								7.00955			6.683468	6.947125					Trp(Dioxidation)-Ala-Lys_RT1	INCHIKEY:MZDMNAQKBNRUTP-UHFFFAOYSA-N	C 20H 29N 5O 6	435.2	6.52	0.78
Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate_RT3	5.50548	5.28103	6.382651		5.990226	5.630223	5.745671	7.213517	5.962025	6.313481	5.081349	5.618743	5.890142	6.567685	6.358772	6.477048		5.43826	5.57393	5.409726	5.354107	5.79458	5.795204	5.470404	Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate_RT3	HMDB:HMDB31979	C 23H 28O 3	352.2	14.8	0.44
O-(13-carboxytridecanoyl)carnitine_RT3			7.047939		7.472412								7.452282		7.064774	7.352524	8.054269			7.152811	7.163837	7.281515	7.155672		O-(13-carboxytridecanoyl)carnitine_RT3	INCHIKEY:AHBCTRVDGQMKHC-UHFFFAOYSA-N	C 21H 39NO 6	401.3	11.3	0.36
Mesoxalic acid_RT2	6.8476		5.724452	5.813987	5.498982		6.220026	7.530701	5.610651	7.703836	6.503398	6.863576					7.331541		7.126168	7.412802	7.455999	7.655334	7.66118	7.878677	Mesoxalic acid_RT2	HMDB:HMDB31522	C 3H 2O 5	118	16.27	0
3-Hydroxyibuprofen_RT2		7.939163	7.851742		8.0298	7.653343						6.795513	8.011978										7.755044		3-Hydroxyibuprofen_RT2	HMDB:HMDB60921	C 13H 18O 3	222.1	6.47	0.26
TRH, free acid_RT4														6.680707	6.936159		6.772474								TRH, free acid_RT4	CASNO:24769-58-2	C 16H 21N 5O 5	363.2	6.57	0.11
Okanin 4'-gentiobioside_RT6	4.332068					6.303394							5.851752	6.199127	6.397451	7.342173	6.924566	4.990553							Okanin 4'-gentiobioside_RT6	INCHIKEY:RSIUIFIIPQHJPT-GXPKAAGFSA-N	C 27H 32O 16	612.2	13.27	0
AF Toxin II_RT3	7.25295	7.4863	7.417669	6.809191	7.133301	7.052228	7.448097	7.608316	7.393714	7.520764	7.013227	7.032897	5.520204	7.214536	7.541398	7.41554	7.270193	7.248524	7.503687	7.443331	7.058714	6.969335	7.233582	7.128762	AF Toxin II_RT3	HMDB:HMDB33504	C 17H 24O 6	324.2	15.61	0.5
PG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))_RT1	7.302167							6.594359					7.766295						6.855497		6.691803		7.160908		PG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))_RT1	INCHIKEY:MZNZUHGJIKJCCN-DUQGECKRSA-N	C 46H 77O 10P	820.5	13.9	0.74
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one_RT2	7.235899	6.655281	7.305518	6.78595	6.76627					6.636003							7.162012								7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one_RT2	HMDB:HMDB40326	C 11H 10O 3	190.1	8.53	0.02
(Z)-3-Decenyl (E)-2-hexenoate_RT8		7.645657	7.485754																			7.535819			(Z)-3-Decenyl (E)-2-hexenoate_RT8	INCHIKEY:REWWHOJLOGWTAG-HSINTONASA-N	C 16H 28O 2	252.2	16.15	0.09
Hexaacetylpyracanthoside_RT2			7.836269	8.17718	7.76331		8.388798	8.424727			8.06309	8.277596	8.178403	7.384318	7.474775		7.51239	8.245108		8.423015	8.390974	8.378804	8.344952	8.365014	Hexaacetylpyracanthoside_RT2	INCHIKEY:NJOSVEIEKGHQHF-SZNYORMKSA-N	C 33H 34O 17	702.2	14.9	0.56
DGTS 31:5_RT3	7.106359										6.77138									6.662952	7.13111	6.448528			DGTS 31:5_RT3	INCHIKEY:IFOUSTADIYSYRG-CCLLUIIGSA-N	C 41H 69NO 7	687.5	14.56	0.36
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	6.252222	6.403968	6.725245	6.583753	6.6613	6.661396	6.881451	6.551435	5.856587	6.895959	6.01535	5.944499	6.550026	6.641089	6.977547		6.52261	6.605947	7.067695	6.851501	6.715928	6.519426	6.96307	7.017526	5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	HMDB:HMDB29190	C 18H 22O 10	398.1	5.57	0.31
N-Hexadecanoyl-L-homoserine lactone_RT1	6.790613	6.144621	6.510805	6.870326	6.648152	6.431895			6.668213	5.838438			6.691929	7.037466	6.995607		7.124979	7.174346	6.339367	6.573179	6.404639	6.359149	5.972044		N-Hexadecanoyl-L-homoserine lactone_RT1	CASNO:87206-01-7	C 20H 37NO 3	339.3	9.64	0.05
Tolfenpyrad	6.918209	6.689272	10.31375	6.780749	10.64018	6.744733	6.195823	5.591938	5.95491	5.100922				6.119616	6.614484	10.39179	6.78348	10.13449	5.821473		5.149568				Tolfenpyrad	INCHIKEY:WPALTCMYPARVNV-UHFFFAOYSA-N	C 21H 22ClN 3O 2	383.1	1.19	0.01
Cluster of 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside]			5.674707	6.382678	6.746949		6.694583	7.375553	7.19135	7.143654	7.493041	7.080824	6.817394	7.057812	6.820693	5.353001	6.803286	6.607605	7.111238	7.663373	7.661873	6.981907	7.679682	7.113938	Cluster of 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside]	HMDB:HMDB34909	C 22H 28O 12	484.2	7.4	0
7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside]					6.746949			7.210165	7.154916		6.920748						6.803286	6.607605	7.03037	7.639125	7.629964	6.823523	7.648636	6.93056	7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside]	HMDB:HMDB34909	C 22H 28O 12	484.2	7.4	0
Silidianin_RT1							6.694583	6.876199	6.096983	6.382866	7.357708	7.080824							6.341425	6.398187	6.512149	6.467047	6.518473	6.651034	Silidianin_RT1	HMDB:HMDB30584	C 25H 24O 10	484.1	7.28	0
MGDG 38:8_RT2	6.328022						7.384471							7.86443		8.231142									MGDG 38:8_RT2	INCHIKEY:PDINBRREXVKPBZ-TTYLOFPNSA-N	C 47H 74O 10	798.5	15.82	0.68
1-(1-Propenylthio)propyl propyl disulfide_RT7					8.597048																				1-(1-Propenylthio)propyl propyl disulfide_RT7	HMDB:HMDB33041	C 9H 18S 3	222.1	20.8	0.47
10-Acetoxyligustroside_RT4							6.099564	7.473248	6.298617	7.124345	7.243117	7.287092							6.691625	7.017901	6.933936	6.186156	6.862399	6.952087	10-Acetoxyligustroside_RT4	HMDB:HMDB35217	C 27H 34O 14	582.2	16.16	0
2,3-Methyleneglutaric acid_RT3										6.463231	7.089295	6.489768									6.146994			6.676795	2,3-Methyleneglutaric acid_RT3	HMDB:HMDB59731	C 7H 8O 4	156	4.03	0
Ikarisoside A	5.59221	6.109548		5.532634	6.317868	6.670461										5.182755	5.905843	5.735277							Ikarisoside A	INCHIKEY:RPLMLWBOUPDPQF-YXGZRXAKSA-N	C 26H 28O 10	500.2	1.15	0
Methylthiomethyl 2-methylbutanethiolate_RT3					7.376507				7.321107	7.738519	7.694921	7.696609					7.449733	7.108054	7.892557		7.532478		7.469437	7.135469	Methylthiomethyl 2-methylbutanethiolate_RT3	HMDB:HMDB31714	C 7H 14OS 2	178	9.77	0.03
Salithion_RT1							7.58158	7.581665	7.620624	7.463142	7.481484	7.437028								7.357689	7.298954	7.450161	7.118346	7.058537	Salithion_RT1	CASNO:3811-49-2	C 8H 9O 3PS	216	0.9	0
p-Mentha-2,4-diene_RT1			8.87174				8.787018			8.966756						8.816607				8.997187	8.972289	8.854066	8.811311	8.781018	p-Mentha-2,4-diene_RT1	HMDB:HMDB38150	C 10H 16	136.1	4.87	0.26
3,5-Dicaffeoyl-4-succinoylquinic acid_RT3	6.016763	6.274798	6.415823	6.171654	6.824209	6.906169							6.926717	7.050645	6.906726	6.584174	7.263167						5.121118		3,5-Dicaffeoyl-4-succinoylquinic acid_RT3	HMDB:HMDB29903	C 29H 28O 15	616.1	7.78	0
3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2																			5.376725	6.103438	5.798831	6.206186	6.715146	5.981189	3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2	INCHIKEY:RVAJJSHFHVWNHR-DQWVOGGRSA-N	C 27H 46O 6	466.3	15.51	0
Arachidonoylserinol	7.120126	6.666432	6.679997	6.551933	6.089383	7.015127			5.116819				6.058181	6.420357	6.325059	6.984834	7.031361	7.293224	5.561779	5.443359	4.915925	4.646358			Arachidonoylserinol	CASNO:183718-70-9	C 23H 39NO 3	377.3	10.71	0
Spongipregnoloside B	5.9909	6.707868	7.355358	6.132878	6.662446	6.274708							6.537901	6.934567	6.278475	6.072872	6.305835	4.461211							Spongipregnoloside B	INCHIKEY:JQFWUNNBRBJPRS-NIDARJFVSA-N	C 33H 52O 11	624.4	13.16	0
D-erythro-Sphingosine C-15_RT6		6.202962			5.721198	5.661573		6.854992	6.489896	6.513088	6.50807	6.747251	5.845314		6.489276	6.448336					6.479628	6.906984	6.861085	6.781161	D-erythro-Sphingosine C-15_RT6	CASNO:86555-28-4	C 15H 31NO 2	257.2	17.24	0.05
2-trans,4-trans-Octadienoyl-CoA_RT1	6.536321	6.390104	6.212406	6.562631		5.925546		6.015976	5.961774	4.389061			6.267805	6.603295	6.654036		6.661644			6.315973	5.689357				2-trans,4-trans-Octadienoyl-CoA_RT1	HMDB:HMDB02289	C 29H 46N 7O 17P 3S	889.2	7.63	0.04
PS(22:0/0:0)_RT3												7.101256													PS(22:0/0:0)_RT3	INCHIKEY:HRFWJAJQKOFYDE-FTJBHMTQSA-N	C 28H 56NO 9P	581.4	12.46	0.47
15R-PGE2 methyl ester, 15-acetate_RT3					6.913961		7.112681		7.077106	6.792374	6.625192	7.017673	7.120561	7.517236	7.537012	7.396922	7.088084		7.464955	7.491864	7.682958	7.621578	7.743695	6.979537	15R-PGE2 methyl ester, 15-acetate_RT3	INCHIKEY:IDRDPQADACSXNY-ZQGVEFHQSA-N	C 23H 36O 6	408.3	11.73	0
PI(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	5.948107		7.655564			6.872768		8.288918	8.216652	8.455464	7.922729	8.518428	7.724824	7.803454		7.515354		7.501639				8.361152	8.19511	8.43175	PI(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	INCHIKEY:XVGSSIIVSMRLJD-MQJRUZMRSA-N	C 46H 77O 13P	868.5	12.37	0.02
5''-(4-Hydroxy-(E)-cinnamoyl) alpha-L-arabinofuranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-D-xylopyranoside			5.257068	5.99165	5.9446		7.188099	7.245271	6.833315	7.363549	6.862383	7.158052	6.139369		4.940516	5.901302	6.455799	5.66525	6.838105	6.68491	6.944851	7.344847	7.179469	6.711422	5''-(4-Hydroxy-(E)-cinnamoyl) alpha-L-arabinofuranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-D-xylopyranoside	HMDB:HMDB41489	C 24H 32O 15	560.2	7.47	0
PI(10:0/16:1(9Z))_RT2							6.711031			6.77525	6.624259								5.617172	7.488686	7.055195		5.001396		PI(10:0/16:1(9Z))_RT2	INCHIKEY:YOFWHMBVUYEZQE-ISSBOLIHSA-N	C 35H 65O 13P	724.4	13.37	0.01
1-(8-[5]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1							6.563109	6.959432	5.008538										5.79337		6.860749	6.658106	6.919302	6.834106	1-(8-[5]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT1	INCHIKEY:SOXDEQCQOKITCK-BLJLBUSSSA-N	C 45H 76NO 6P	757.5	14.42	0
PG(17:0/22:4(7Z,10Z,13Z,16Z))_RT1									6.460476	6.290102		5.406921										7.048648		6.704188	PG(17:0/22:4(7Z,10Z,13Z,16Z))_RT1	INCHIKEY:RNPXMQFFTHJOPA-AOSGTROJSA-N	C 45H 81O 10P	812.6	14.54	0.1
PG 39:4							4.781278	4.508347											5.329569	5.945018	6.564166	7.048648	6.357644	7.127293	PG 39:4	INCHIKEY:MOGHPMXDEOOZIF-UEHICZLGNA-N	C 45H 81O 10P	812.6	15.61	0
Rhamnazin 3-(6''-acetylglucoside)	5.959099	6.09588	6.628651	6.976435	7.273152	7.228796							6.807516	6.518791	6.076353	6.783993	7.192264	6.856701							Rhamnazin 3-(6''-acetylglucoside)	INCHIKEY:WKUPABLMUDSFFT-VLYGSFHYSA-N	C 25H 26O 13	534.1	7.49	0
Carbachol_RT4	7.104807	7.22162	6.784294	7.506567	7.233397	7.151976	7.541433	7.592789	7.620347	7.569191	7.228587	7.441061	7.428479	6.868396	6.578552	7.0107	7.253058	7.091366	7.311471	7.442017	7.476666	7.579048	7.506361	7.127595	Carbachol_RT4	HMDB:HMDB14555	C 6H 15ClN 2O 2	182.1	20.53	0.03
Citrusinine I_RT2	7.379274	7.317057					6.830615		7.116178			6.753493	6.758185	6.611127	7.419407	6.568086	7.032585	6.568949	7.127082		6.688657				Citrusinine I_RT2	HMDB:HMDB30374	C 16H 15NO 5	301.1	7.78	0.18
Wanepimedoside A_RT3			6.658967	7.362475	6.811816	5.237351		6.40499	4.831972	6.322765	6.538995	6.409587	6.816439				7.880031				6.094824	6.639199	6.100803	5.613274	Wanepimedoside A_RT3	INCHIKEY:BVEUNAOFYLSYJU-UQSYPMJCSA-N	C 33H 42O 15	678.3	14.67	0.63
Limocitrin 3,7-diglucoside_RT4	7.014251				7.781938										7.42041	7.241747	7.087766	6.931376							Limocitrin 3,7-diglucoside_RT4	INCHIKEY:ONQXOUJKDHFADF-OEHOLSQBSA-N	C 29H 34O 18	670.2	7.96	0.36
Zopiclone_RT1	7.912619	7.928028	7.862277	6.949855		7.566989	7.66768	7.687356	7.585468	7.887062	7.337691	7.40767	7.351591	7.661148	7.853927	7.701941	8.101547	8.124891	8.095985	7.987951	7.756863	7.886647	7.772651	7.518577	Zopiclone_RT1	CASNO:43200-80-2	C 17H 17ClN 6O 3	388.1	0.9	0.01
Nuatigenin_RT6											7.114965														Nuatigenin_RT6	INCHIKEY:NELZMZLNTYWIPD-MLBSDYKWSA-N	C 27H 42O 4	430.3	14.46	0.47
MLS000736510-01!Santonin_RT7	7.924331		7.143982							7.554222		7.612958					8.130461		7.601671	7.64955	7.610646	7.744854		6.660812	MLS000736510-01!Santonin_RT7	INCHIKEY:XJHDMGJURBVLLE-KWCXHHIESA-N	C 15H 18O 3	246.1	20.74	0.13
PS(20:1(11Z)/0:0)_RT2								5.435555	5.902452	6.405648	5.143632	6.796927							6.550947			6.812575	6.467546		PS(20:1(11Z)/0:0)_RT2	INCHIKEY:WQWSUENXYNSINA-KCVNTPOGSA-N	C 26H 50NO 9P	551.3	10.25	0.08
MLS002153178-01!Tyrphostin AG 527133550-32-0_RT2							5.569244		5.590051					6.548752					4.193788			5.797262			MLS002153178-01!Tyrphostin AG 527133550-32-0_RT2	INCHIKEY:UMGQVUWXNOJOSJ-KMHUVPDISA-N	C 18H 16N 2O 3	308.1	1.8	0.38
MLS001159193-01!_RT1	6.585184	6.648559	6.813401	6.998571	7.202283	6.670803	6.101576	5.838579	6.562871	5.253882	5.546665	5.427823	5.756646	5.672394	6.402874	6.688014	6.447575	6.325336	6.3297	5.200444	5.425435	5.717033	4.911449		MLS001159193-01!_RT1	INCHIKEY:UTRZMYUYKQTKPQ-UHFFFAOYSA-N	C 23H 20FN 3O 2	389.2	1.2	0
U-46619 Glycine methyl ester_RT3		6.783206	6.587007	6.832084	6.330654	5.512598	6.633385	6.834	6.459599	6.614367	6.179966	6.793281	6.913388	6.893443	6.900871	6.561244		6.650499	6.760597	6.771145	6.877268	6.915916	6.796738	6.541167	U-46619 Glycine methyl ester_RT3	INCHIKEY:STIYTIWKJAUJKK-JPTJZZESSA-N	C 24H 39NO 5	421.3	17.32	0.42
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside_RT1	6.985815	7.234903		6.969394	7.06284	7.444457							7.046803	7.192685	7.420599			7.170321							(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside_RT1	HMDB:HMDB40325	C 24H 32O 11	496.2	6.3	0
3-Methyl-4-phenyl-3-buten-2-one_RT5										9.581553	9.210756								9.572762		9.628356			9.405061	3-Methyl-4-phenyl-3-buten-2-one_RT5	HMDB:HMDB31567	C 11H 12O	160.1	14.77	0.09
6-Thioxanthylic acid							6.141356	5.530421	6.253062				5.029365						6.521627	4.69147				5.636597	6-Thioxanthylic acid	HMDB:HMDB60792	C 10H 13N 4O 8PS	380	5.37	0.02
Myristoleyl laurate		4.753527					4.787183	6.766773	6.899876	6.465785	5.755867	6.102459					4.220161	6.31128	6.831163	7.049842	6.820974	7.038162	7.075386	6.641711	Myristoleyl laurate	INCHIKEY:FCFZEKPMNDZSLV-LUAWRHEFSA-N	C 26H 50O 2	394.4	16.94	0
beta-Costic acid_RT5	8.686281	8.859159	8.944468	8.877045	8.929676	8.357975	9.022115	9.102632	8.890159	9.116457	8.784257	8.941683	8.848677	8.658722	8.930413	8.769976	8.999207	8.950718	9.178178	9.204241	9.200592	9.160919	9.043557	8.956196	beta-Costic acid_RT5	HMDB:HMDB35794	C 15H 22O 2	234.2	13.04	0.05
MLS001140785-01!(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid_RT1														7.023752											MLS001140785-01!(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid_RT1	INCHIKEY:JOLAMJWIIUJAJL-QHAWAJNXSA-N	C 27H 29N 5O 7	535.2	6.77	0.47
6-Ethoxy-4-methylcoumarin_RT2	8.563575				8.670501	8.463413						8.453139						8.658021							6-Ethoxy-4-methylcoumarin_RT2	CASNO:262591-13-9	C 12H 12O 3	204.1	10.82	0.42
Sterebin A_RT9		8.778234			8.613217		7.773025	8.18717	8.13935	8.41467	7.257461	7.821217							8.033333	6.663616	7.076087	7.69184	7.582598	7.793869	Sterebin A_RT9	HMDB:HMDB35337	C 18H 30O 4	310.2	10.82	0.11
5,8,11-octadecatrienoic acid_RT18	5.217137	5.497024	5.20058	6.185038		4.892964	5.362673	6.47113	6.943317	6.055496		5.223181		4.229605		5.85916	6.170718	6.028225	5.66226	5.109289	5.684604	6.576879	6.146868	6.240529	5,8,11-octadecatrienoic acid_RT18	INCHIKEY:OQKSACYFUKAOOJ-SPOHZTNBSA-N	C 18H 30O 2	278.2	20.8	0.01
Citronellyl formate_RT3						7.60727	8.203281		7.873985	8.401737	7.942096			7.115546	7.312172	7.207667		7.943296				8.454521			Citronellyl formate_RT3	HMDB:HMDB33371	C 11H 20O 2	184.1	10.64	0.44
alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol_RT2	7.076492	7.344405		6.863137	7.113265	6.767189	7.502823	8.130318	7.569503	7.748126	7.813812	7.738011	7.70361	7.567058	7.564389		7.561942	7.387058	8.029715	8.320892	7.880176	7.688997	7.838456	7.785882	alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol_RT2	INCHIKEY:ZJTGBEWGVMMKMV-FOCLMDBBSA-N	C 18H 20O 4	300.1	15.94	0
PA(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2	5.16874	5.105611	5.167424	6.037915	6.604099	4.914318	6.575019	8.933836	6.611012	6.753802	7.132992	6.801993		5.579811	5.63392	5.69353	5.829136	5.7935	7.360754	6.83558	6.513702	6.475159	6.672671	6.788804	PA(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2	INCHIKEY:AHLQLKDUCYXYLC-VAVNNBBDSA-N	C 21H 35O 7P	430.2	11.05	0
Citromitin_RT1			6.426208					6.952827						6.421796							6.401097				Citromitin_RT1	HMDB:HMDB37313	C 21H 24O 8	404.1	6.49	0.68
Eicosanoyl-EA	6.048094	6.203411	4.888502	6.931149			6.961788	6.413134	6.563528	6.554743		6.949059		7.005411	7.066346		6.916605	5.695998	6.568702	7.135088	7.09876	7.487736	7.106956	6.635252	Eicosanoyl-EA	INCHIKEY:AUJVQJHODMISJP-UHFFFAOYSA-N	C 22H 45NO 2	355.3	16.63	0.36
5-(1-oxopropan-2-yl)isolongifol-5-ene_RT14			6.903622													7.750522									5-(1-oxopropan-2-yl)isolongifol-5-ene_RT14	INCHIKEY:UZEYTOTWRRZDNB-UAGUUWOPSA-N	C 18H 28O	260.2	14.41	0.51
1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol					5.038863										4.658747	4.67877			6.086226	5.47441	6.315351	6.444331	5.826698		1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol	INCHIKEY:QCHBHNNYXGOTCL-GXJVVETESA-N	C 39H 70O 4	602.5	14.85	0
Cyclopentasiloxane, decamethyl-_RT10	9.593009					9.546465		9.914058	9.689299			9.622088	9.442038	9.460417	9.602449	9.707905	9.919305					9.795623		9.724709	Cyclopentasiloxane, decamethyl-_RT10	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	28.98	0.42
2-Chloromaleylacetate_RT8								7.07514	6.631034	8.949771	8.631289	8.742336								6.83153			6.888295	8.845342	2-Chloromaleylacetate_RT8	HMDB:HMDB60347	C 6H 5ClO 5	192	21.83	0
lysoDGTS 14:3_RT2	7.244115	6.85447	7.203533	6.901468	7.289285	7.53571			4.845769				5.830649	6.594739	6.467521	7.205123	6.462059	6.409244							lysoDGTS 14:3_RT2	INCHIKEY:PVPGTRWJAVZVRD-YHTMAJSVNA-N	C 24H 41NO 6	439.3	13.65	0
Phosphatidylcholine lyso 20:5_RT1	7.178889	7.280503	7.078098	6.824152		6.61154	7.704487	8.197988	8.181074	7.215797	7.343754		7.489929	7.490711	7.462193	7.094486	6.963043	6.435854	7.624384	7.677964	7.327003	7.892289	7.666427	7.220561	Phosphatidylcholine lyso 20:5_RT1	INCHIKEY:OYUDYTIZCLNYHF-NEUKSRIFSA-N	C 28H 48NO 7P	541.3	12.52	0
DGTS 33:5_RT3																			6.183287	6.598958	6.327884	6.730821			DGTS 33:5_RT3	INCHIKEY:ZJSLONZOYYTGOR-YBXLUXIJSA-N	C 43H 73NO 7	715.5	16.96	0.04
(S)-Pterosin D_RT4	7.558542	6.946269	7.354438	7.318776	6.457214	7.016838	5.403812	7.014752	6.572589	7.140988	5.123465	4.925124	7.375681	7.102483	7.505418	7.156772		7.814179	7.183267	7.26742	7.058536	7.211304	6.80816		(S)-Pterosin D_RT4	HMDB:HMDB35223	C 15H 20O 3	248.1	10.82	0.41
3-O-Caffeoyl-1-O-methylquinic acid_RT1	9.652813	9.698486	9.785182	9.665981	9.975311	7.292333								5.420394	5.266369	6.466709	6.972468	6.84715	5.544112	5.942114					3-O-Caffeoyl-1-O-methylquinic acid_RT1	HMDB:HMDB39959	C 17H 20O 9	368.1	1.18	0
1alpha-hydroxy-22-[3-(1-hydroxy-1-methylethyl)phenyl]-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-[3-(1-hydroxy-1-methylethyl)phenyl]-23,24,25,26,27-pentanorcholecalciferol_RT4								6.607046	6.291815	6.247691	5.166009	6.178468						4.432608	6.120119	5.919813	6.472899	6.259288	5.985661	6.146301	1alpha-hydroxy-22-[3-(1-hydroxy-1-methylethyl)phenyl]-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-[3-(1-hydroxy-1-methylethyl)phenyl]-23,24,25,26,27-pentanorcholecalciferol_RT4	INCHIKEY:PGFVHPGYHAXPEU-UJBFZSSVSA-N	C 31H 44O 3	464.3	17.01	0
Hydralazine_RT9	8.764631	8.759504		8.954939	8.921725	8.648597		8.854391	8.562385			8.602695	9.071111	9.035138		8.647547	8.725266	8.733354			8.373826	9.012523	8.836041		Hydralazine_RT9	CASNO:86-54-4	C 8H 8N 4	160.1	20.14	0.33
D-Erythroascorbic acid 1'-a-D-xylopyranoside	5.730402	5.901812	5.887096	4.825062	6.326627	6.374299	5.827152	6.445035	5.153177	6.317994	6.828869	6.614419	5.353652	6.207838	5.91428	5.897664	6.090886	6.201398	6.565386	5.845717	6.116276	6.582349	6.117545	6.588105	D-Erythroascorbic acid 1'-a-D-xylopyranoside	HMDB:HMDB33626	C 10H 14O 9	278.1	14.23	0.31
1-(2-Furanyl)-1-octanone_RT4	7.36442			8.219206			8.116223				8.30917		7.171531												1-(2-Furanyl)-1-octanone_RT4	HMDB:HMDB40439	C 12H 18O 2	194.1	10.7	0.77
Divanillyltetrahydrofuran ferulate_RT1					5.059398		6.41227	7.329896	6.56175	6.550681	6.555517	6.435107			4.573588				7.246044	7.710237	6.928519	6.831583	7.161359	6.367286	Divanillyltetrahydrofuran ferulate_RT1	HMDB:HMDB32730	C 30H 32O 8	520.2	6.59	0
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate_RT7	7.763053	7.89486	7.88823	7.461669	7.686786	7.676701	7.966371	8.126449	7.906099	8.306203	7.819857	7.933726	7.885533	7.683803	7.715956	7.91018	7.941699	8.041848	8.103395	7.896457	8.016877	8.125558	7.812236	7.950499	methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate_RT7	INCHIKEY:JZABNNCYXIODDU-UNABKFHLSA-N	C 19H 32O 4	324.2	14.84	0.02
Esmolol_RT1	6.331769	6.120891	6.088228	6.078137	5.923453	5.241652							5.70569	5.673373	5.830478	5.93873	6.002304	6.222218			4.827205				Esmolol_RT1	CASNO:81147-92-4	C 16H 25NO 4	295.2	10.54	0
NCGC00180844-02!(E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid_RT2	6.589765					6.740044	6.83378	6.151576		6.448314	6.71988	6.450945	6.383976	6.354515	6.642608		7.305422	7.280017		6.538636	6.815937	5.012226	6.449488	6.646852	NCGC00180844-02!(E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid_RT2	INCHIKEY:FQWZGEBZILOCET-BJGSYIFTSA-N	C 16H 20O 9	356.1	7.53	0.72
nuatigenin 3-beta-D-glucopyranoside_RT3																		6.993634		6.408146					nuatigenin 3-beta-D-glucopyranoside_RT3	INCHIKEY:QJEQHVALLZCTGC-HPNIRRCESA-N	C 33H 52O 9	592.4	9.98	0.52
1-O-alpha-D-glucopyranosyl-1,2-eicosandiol									5.113534	5.801575		5.411086	5.914944	5.882099	6.530381							6.33472	5.895644		1-O-alpha-D-glucopyranosyl-1,2-eicosandiol	INCHIKEY:NNSQMUPTXPAGLB-RWAJGHALSA-N	C 26H 52O 7	476.4	9.38	0
Glycylserylprolylmethionylphenylalanylvalinamide	7.405628	6.812821							6.730734								7.275443			6.820222		7.001972			Glycylserylprolylmethionylphenylalanylvalinamide	HMDB:HMDB33242	C 29H 45N 7O 7S	635.3	9.76	0.51
MLS002153175-01!Dihydroergotamine methanesulfonate salt11032-41-0_RT3							6.087007	6.703307	6.32963	6.829709	6.186979	6.589701							6.996439	6.533895	6.557016	6.466704	6.095015	6.459624	MLS002153175-01!Dihydroergotamine methanesulfonate salt11032-41-0_RT3	INCHIKEY:ADYPXRFPBQGGAH-IAIKIOOLSA-N	C 34H 41N 5O 8S	679.3	10.8	0
DG 33:6												7.18242											6.733429		DG 33:6	INCHIKEY:LUDRZPIIEIKLPD-QWVLQFCLNA-N	C 36H 58O 5	570.4	12.44	0.53
4,6-Dimethyl-2E,4E,6E-nonatriene_RT7		7.798155			8.01724	7.375701					7.315151	7.413388	7.197829	7.727125					8.026395	8.047585	7.965876			7.583923	4,6-Dimethyl-2E,4E,6E-nonatriene_RT7	INCHIKEY:TZSBLOZYIXZKCN-MROCENOWSA-N	C 11H 18	150.1	25.05	0.03
3-Dehydroshikimic acid_RT1		5.535868	6.82478	6.181231	7.009242		6.594849	6.309805	6.261645	6.478884	5.719702	6.578078	6.301699	5.092641	7.098214	5.767612	6.550939	6.186478	6.385547	6.969816	7.185673	6.759061	6.768672	6.659606	3-Dehydroshikimic acid_RT1	CASNO:2922-42-1	C 7H 8O 5	172	1.02	0.57
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane_RT6					9.249856	9.068241							7.891157												2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane_RT6	HMDB:HMDB40243	C 9H 18S 3	222.1	12.48	0.01
8-Epiiridodial glucoside_RT2	6.861666	7.352777	7.675831	7.237969	7.175381	7.159072		7.696041	7.273795		7.082706	7.294174			7.274055	7.653041	7.313119	7.179807	7.429766	7.548291	7.846657		6.918373	7.06616	8-Epiiridodial glucoside_RT2	INCHIKEY:UKWQRDBDDIGHEQ-XLOWEYQUSA-N	C 16H 26O 7	330.2	15.82	0.15
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid_RT8							8.617789		8.746631		8.410543	8.911839								8.757473	8.780508		8.636685	8.727153	2-Hydroxy-3-(4-methoxyphenyl)propanoic acid_RT8	HMDB:HMDB39427	C 10H 12O 4	196.1	7.24	0.12
4E,6Z-Hexadecadienal_RT11	7.660715	7.571363	7.618298		7.552513	6.661977	7.589171	7.573984	7.821033	7.685582	7.316023	7.361907	5.356052	7.665905		7.56578	7.892925	7.928304	7.895235	7.958532	7.806139	7.871251	7.637969	7.584378	4E,6Z-Hexadecadienal_RT11	INCHIKEY:MOVXSJUPKNHSBK-JPYSRSMKSA-N	C 16H 28O	236.2	25.09	0.03
rhodexin A_RT1									7.487256				8.408398		8.659824										rhodexin A_RT1	INCHIKEY:HFMLTKBZNAPPNY-CEKKCSHUSA-N	C 29H 44O 9	536.3	12.88	0.02
(R)-2-Hydroxysterculic acid_RT2	7.811351	7.720198	7.88601	9.004148	7.822938	7.653106	7.046886	7.418668	7.292576	6.886856	6.329165	6.646865	7.816575	8.039813	7.90212	8.085276	7.813034	7.287746	7.282091	6.923623	7.408786	7.183483	7.463446	7.153282	(R)-2-Hydroxysterculic acid_RT2	HMDB:HMDB31060	C 19H 34O 3	310.3	10.8	0
Epothilone B		6.814192		6.635218	7.093619	6.92598	6.794251	7.035779	6.48982	8.587855	7.240695	7.071525	7.052263			6.880569	6.77072	6.914452	7.191201	6.884071	6.945762	7.287095	6.846271	7.060321	Epothilone B	INCHIKEY:QXRSDHAAWVKZLJ-PVYNADRNSA-N	C 27H 41NO 6S	507.3	10.79	0.04
Ile-Arg_RT8	6.825579	6.784237		7.815886	6.913667	7.530423	6.747146			6.765723				6.950583	6.905873	7.086453	7.278988	7.277603	7.106459	7.000778		8.101384	6.754722		Ile-Arg_RT8	INCHIKEY:HYXQKVOADYPQEA-UHFFFAOYSA-N	C 12H 25N 5O 3	287.2	20.77	0.14
Xanthomicrol_RT3							6.627956	6.82128	5.747467	6.746789	6.619106	6.702244								6.97346	6.472857	6.995021	6.468917	6.634291	Xanthomicrol_RT3	HMDB:HMDB37600	C 18H 16O 7	344.1	12.27	0
S-D-Lactoylglutathione	6.453388	6.40908	6.111762	6.546555		6.335147	6.414413	6.189946	6.732221	6.691335	6.403511	6.318026	6.707304	6.296166		6.216322	6.624401	6.718245	6.904248	6.623841	6.404171	6.592632	6.273727	5.620423	S-D-Lactoylglutathione	INCHIKEY:DWPTUFGRYYIXHG-JYMNUSQCSA-N	C 8H 13NO 6S	251	0.94	0.65
Eicosanedioic acid_RT7				6.588219	7.383281	7.183241	7.140383		6.969503	7.13739			7.320585	7.603601	7.814117	7.452837					8.002087	6.933132			Eicosanedioic acid_RT7	INCHIKEY:JJOJFIHJIRWASH-UHFFFAOYSA-N	C 20H 38O 4	342.3	15.02	0.19
Oxprenolol_RT2	7.995989	8.438498	8.502658	8.496127	8.488556		8.534406	8.558414	8.46874	8.68931	8.428693	8.580965	8.46916	8.172645	8.398118	8.151322	8.552481	8.536455	8.655347	8.662139	8.669529	8.62431	8.504071	8.472765	Oxprenolol_RT2	CASNO:6452-71-7	C 15H 23NO 3	265.2	25.41	0.3
10-oxo-nonadecanoic acid_RT7	7.279436		7.628996	7.140186	7.331851	7.411042			6.812226	6.868522		6.948974	7.00018	7.251969	7.19961						7.191926		7.196035		10-oxo-nonadecanoic acid_RT7	INCHIKEY:PEBIXVCZWGYSTN-UHFFFAOYSA-N	C 19H 36O 3	312.3	13.62	0.06
6-C-Galactosylapigenin 6''-O-galactoside_RT12																7.825518									6-C-Galactosylapigenin 6''-O-galactoside_RT12	INCHIKEY:QBRPMUNMCISYMM-CUXFPZSHSA-N	C 27H 30O 15	594.2	14.38	0.47
Garcimangosone D_RT2	4.638661	5.028813	6.820291		5.318459								5.614996	7.17646	7.146254		4.884452	5.003972		6.203089	4.465611				Garcimangosone D_RT2	HMDB:HMDB38066	C 19H 20O 9	392.1	6.6	0.01
beta1-Tomatidine_RT1			7.305175											7.046253	7.308303				7.388752	7.431232	7.360503	7.776216		7.566871	beta1-Tomatidine_RT1	HMDB:HMDB29343	C 45H 75NO 17	901.5	10.43	0.01
Hovenidulcioside B2_RT1							6.304635	6.551124	5.718106	5.541656				6.913646					5.923407	6.370671	6.128861	5.844848	6.417923		Hovenidulcioside B2_RT1	HMDB:HMDB41549	C 38H 60O 12	708.4	10.29	0.05
Plathymenin_RT8							7.119579	6.630558	7.051434										7.261385						Plathymenin_RT8	INCHIKEY:ZIKILYZOICUSQT-UHFFFAOYSA-N	C 15H 12O 6	288.1	11.73	0.02
Oleyl alcohol_RT7		7.876549			7.834372										7.932704										Oleyl alcohol_RT7	CASNO:143-28-2	C 18H 36O	268.3	22.79	0.66
2-Isopropyl citrate_RT2	5.845739	5.243972	6.238156	6.056479	6.328992		6.453654	6.463512	6.275508	6.345006	5.493335	6.102417	6.828473		6.599702		5.970249		6.713127	6.540289	6.575798	6.526585	6.352994	6.47843	2-Isopropyl citrate_RT2	HMDB:HMDB38083	C 9H 14O 7	234.1	9.98	0.14
Hexyl octanoate_RT12								8.656085		8.659577							8.610144				8.765763	8.727287			Hexyl octanoate_RT12	HMDB:HMDB36216	C 14H 28O 2	228.2	25.29	0.86
Verrucarin A-16-oic acid (9CI)_120089_RT2	7.267385	7.422328	7.336286	7.439259	7.299609	7.273822	7.156776	6.95096	7.216345	6.776422	7.108186	7.283299	6.9728	7.432619	6.958211	7.341833	7.370852	7.002923	7.149134		6.844894	6.953286	6.83349	6.835761	Verrucarin A-16-oic acid (9CI)_120089_RT2	INCHIKEY:UKQUNUSSEKGBDS-UHFFFAOYSA-N	C 27H 32O 11	532.2	9.2	0.05
Gln-Gly-Gln_RT2	6.619567	6.417689	6.571003	7.529988	6.493751	6.607887							5.949407	6.200889	6.102205	6.069255	5.656849	5.785414							Gln-Gly-Gln_RT2	INCHIKEY:CLPQUWHBWXFJOX-UHFFFAOYSA-N	C 12H 21N 5O 6	331.1	10.54	0
beta-Sitosterol 3-O-beta-D-galactopyranoside							6.553475	6.490109					6.754653				5.32202	4.985144	7.06269	6.964734	6.826623	7.068661	6.882915	6.69872	beta-Sitosterol 3-O-beta-D-galactopyranoside	HMDB:HMDB33949	C 35H 60O 6	576.4	20.2	0
Trp-Val-Lys_RT3	6.130514	6.010431	6.25293	5.160579		6.74332										6.239166	5.449366	4.979662							Trp-Val-Lys_RT3	INCHIKEY:UOXPLPBMEPLZBW-UHFFFAOYSA-N	C 22H 33N 5O 4	431.3	13.79	0
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT8		8.44243																							Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT8	INCHIKEY:QZNRDKYJASOYMZ-QBCCLPOMSA-N	C 45H 38O 18	866.2	14.32	0.47
Santene_RT5				8.833948																					Santene_RT5	HMDB:HMDB38140	C 9H 14	122.1	10.55	0.47
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane_RT6														7.681994		8.214137									6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane_RT6	HMDB:HMDB30303	C 8H 14O 3	158.1	10.7	0.52
(14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide	6.824172	6.947743	7.174093	6.882709	7.433242	7.37192	7.437165	7.068488	7.430082	6.690043		6.79541	6.270955		6.669129	8.127811	7.42177	7.460863	7.305452	7.308319	7.5693	6.997887	7.725459	7.462572	(14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide	HMDB:HMDB32685	C 28H 36O 5	452.3	10.36	0
2-Phenylethyl 3-methylbutanoate_RT4		7.523643					7.201875		7.380978		6.879683	7.322443	7.194044	7.388808			7.80308						7.285406	7.161728	2-Phenylethyl 3-methylbutanoate_RT4	HMDB:HMDB35017	C 13H 18O 2	206.1	14.93	0.71
Tetracosatetraenoyl carnitine_RT1	6.453623	6.986161		7.26075	7.179684	7.753738	7.128704		7.324576	6.608477			7.971268	7.479383											Tetracosatetraenoyl carnitine_RT1	HMDB:HMDB60158	C 31H 53NO 4	503.4	10.78	0.01
Cyclohexasiloxane, dodecamethyl-_RT6	8.548671	8.672229		8.668031	8.734768		8.750268						8.479661			8.628234		8.8307	8.909347	8.927141					Cyclohexasiloxane, dodecamethyl-_RT6	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	23.54	0.3
PS(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))					8.21591		7.007062	6.999325	6.515229	5.844128											6.748097		7.131504	6.731575	PS(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:WDVXEDLZZBGRSA-PHRGGRIPSA-N	C 48H 78NO 10P	859.5	14.18	0.17
10-Hydroxyloganin_RT2	6.844641	6.739513	6.344831	6.464427	5.923006	6.553426	6.230888	6.032809	6.438309	4.781946	6.294463	5.898643	6.700442	6.463685	6.247952	6.655792	6.638051	6.592246	6.587244	6.576606	5.801643	6.062735	6.316147	6.203985	10-Hydroxyloganin_RT2	INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N	C 17H 26O 11	406.1	10.02	0.1
LysoPC(20:4(8Z,11Z,14Z,17Z))_RT2					6.8881		7.538335	8.006293							6.997649		6.861864	6.539546				7.131887			LysoPC(20:4(8Z,11Z,14Z,17Z))_RT2	INCHIKEY:GOMVPVRDBLLHQC-HHHXNRCGSA-N	C 28H 50NO 7P	543.3	13.03	0.16
Phytosphingosine_RT5						5.367418	7.319012	7.471417	7.490663		7.339313			5.883222				7.130934		6.953969			7.337203	7.377611	Phytosphingosine_RT5	INCHIKEY:AERBNCYCJBRYDG-UHFFFAOYSA-N	C 18H 39NO 3	317.3	16.21	0.07
Ganoderic acid Mb							7.552751	6.75596	4.815754	4.356688			6.81435	7.055794	7.461365		5.284505	5.398689	5.165681	4.814216	6.081563	4.602311			Ganoderic acid Mb	HMDB:HMDB35336	C 36H 54O 9	630.4	11.72	0
Polixetonium chloride_RT9					7.439032		8.566095	8.137142	8.369501					7.126238	7.759433	8.542288			7.779462	7.365442	7.617654	8.234587			Polixetonium chloride_RT9	HMDB:HMDB40985	C 10H 28Cl 2N 2OP 2	324.1	13.84	0.04
Diisobutyl adipate_RT6	5.818346				5.822548		4.799815	5.696736		5.94117	6.635899	6.459214		6.304295			6.151249	6.171365			5.907422	7.396536			Diisobutyl adipate_RT6	HMDB:HMDB41618	C 14H 26O 4	258.2	14.62	0.58
Ginkgolide C_RT1							6.96029	7.141809			8.178477	7.832213							6.907584	7.213891			7.812055	7.832433	Ginkgolide C_RT1	HMDB:HMDB36860	C 20H 24O 11	440.1	6.45	0.05
testolic acid_RT3	4.940533		4.486898	4.870771	4.767187			6.142116		5.439931	5.45016	5.230174	5.914417	6.138385	6.321751	4.962715	5.844732	6.001285	6.28544	6.621527	6.51672	5.562603	5.656998		testolic acid_RT3	INCHIKEY:KMUJXIPRPXRPTP-DZBHQSCQSA-N	C 19H 28O 4	320.2	17.28	0.01
3-Hydroxy-4-methoxymandelate_RT3	6.247924	5.938403	6.384981	6.504769	6.575269	5.432572	6.959752	6.825166	7.09882	7.126456	6.866344	6.745933	5.118385	6.630399	6.699056	6.596466	6.724222	6.488483	7.002597	6.823135	6.53716	6.631976	6.613684	6.133668	3-Hydroxy-4-methoxymandelate_RT3	HMDB:HMDB29170	C 9H 10O 5	198.1	5.89	0.14
DGTS 30:5_RT3								7.004147		6.459469							6.578539	7.280199	6.696496	7.500884	6.894737				DGTS 30:5_RT3	INCHIKEY:AUDMBGQASKOBNB-NRDZGPSVSA-N	C 40H 67NO 7	673.5	11.65	0.02
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide _RT1	6.055827	6.384423	8.477896	5.376485	6.367917	5.84148	8.608399	6.152596	6.77602	6.609653			5.903077	6.204232			4.549097		5.735396	5.553841	6.05903				1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide _RT1	HMDB:HMDB11648	C 11H 16N 2O 5	256.1	5.49	0.01
Desethylatrazine_RT8	7.470203	7.611435	7.646968	7.769304	7.609719	7.477523	8.051577	8.057604	7.870762	8.106799	8.091753	7.933799	7.435507	7.779314	7.88559	7.939088	7.954973	7.973958	8.371506	7.99339	7.946153	8.255794	8.158666	8.05767	Desethylatrazine_RT8	CASNO:6190-65-4	C 6H 10ClN 5	187.1	20.82	0
(+)-Vulgraon B_RT3	6.794638	7.470368	6.929322	6.298484	6.047889	5.404787	7.015935	7.647833	6.998212	6.866178	6.560045	7.042224		6.790322	6.885402	6.546466	7.19123		6.914027		7.202778	7.110263	6.527459	7.393559	(+)-Vulgraon B_RT3	INCHIKEY:XHHIKHVPBSQUIJ-RWJFHBPKSA-N	C 16H 24	216.2	15.86	0.33
1-(1-Propenylthio)propyl propyl disulfide_RT8	8.533634																								1-(1-Propenylthio)propyl propyl disulfide_RT8	HMDB:HMDB33041	C 9H 18S 3	222.1	22.93	0.47
5,8-heptadecadiynoic acid_RT8	7.254335	7.129126	7.073056	7.199302	7.227121	4.931946	7.270773	7.193895	7.116661	7.305738			5.064476	7.380219	7.393901	7.234471		7.639424	7.600936	7.692084	7.532278	7.58271	7.369344	5.036649	5,8-heptadecadiynoic acid_RT8	INCHIKEY:SQOSYCBELINRLS-UHFFFAOYSA-N	C 17H 26O 2	262.2	25.32	0.53
MLS000862182-01!Imazodan_RT4			6.555137	6.680901	6.401419	6.731652	6.862952	8.423952	6.708847	7.1784	8.189249	8.302967	6.583378			6.659548	6.588752	6.572777	6.92567	6.87577	6.807929	6.618922			MLS000862182-01!Imazodan_RT4	INCHIKEY:VXMYWVMXSWJFCV-UHFFFAOYSA-N	C 13H 12N 4O	240.1	10.33	0
Pentalen-13-al_RT2																								8.614095	Pentalen-13-al_RT2	INCHIKEY:JWMGZDVPJPOYGL-DPBOGPHSSA-N	C 15H 22O	218.2	4.66	0.47
Apo-12'-violaxanthal_RT3				6.892636	6.943838	6.956652	6.692828						7.448754	7.49983	7.569656	7.357396		7.544634					6.62843		Apo-12'-violaxanthal_RT3	HMDB:HMDB34953	C 25H 34O 3	382.3	16.66	0
5(6)-Pentyl-1,4-dioxan-2-one_RT8	6.846089	6.813543	7.270814	7.167135	7.193913	5.494663	7.412214	7.240699		7.126019	7.521943	7.099174			4.917457	7.285942	7.466576	7.049731	7.655149	7.212694	7.175797	7.511913	7.381166	6.968524	5(6)-Pentyl-1,4-dioxan-2-one_RT8	HMDB:HMDB37146	C 18H 32O 6	344.2	16.1	0
PI(20:3(8Z,11Z,14Z)/0:0)_RT2																							7.254084		PI(20:3(8Z,11Z,14Z)/0:0)_RT2	INCHIKEY:LBUGPTQSMSJVAG-HHLOBWNLSA-N	C 29H 51O 12P	622.3	11.35	0.47
Lactosamine_RT3																	7.990451	7.777096							Lactosamine_RT3	HMDB:HMDB06591	C 12H 23NO 10	341.1	11.44	0.02
Stearidonic acid_RT5	7.957246	7.626079	7.853174	7.63553	9.162571	7.92085	8.026689	8.802298	8.739357	6.220758	8.132688	8.269435	8.728903	8.190762	8.950709	8.852611	9.190044	9.497787	8.751073	8.645745	8.698336	8.484997	7.835867	8.060675	Stearidonic acid_RT5	CASNO:20290-75-9	C 18H 28O 2	276.2	10.56	0.06
Clemizole_RT4	4.371104	6.956645	7.501988	7.26592	7.262594	5.445699	6.730886	7.589448	6.849433	6.175951	4.814096	7.001358	5.09752	7.20949	5.814419	7.251611	7.617188	6.800556		7.448513			6.422231	6.89031	Clemizole_RT4	CASNO:442-52-4	C 19H 20ClN 3	325.1	11.75	0.56
Anigorootin_RT3											7.332373						7.913798	7.964869							Anigorootin_RT3	HMDB:HMDB33185	C 38H 22O 6	574.1	19.57	0.02
Furazolidone_RT2											7.33639							6.61596	7.634091			6.808531			Furazolidone_RT2	CASNO:67-45-8	C 8H 7N 3O 5	225	2.14	0.68
PE 40:11			4.8019				6.622192	7.759865	6.512095	6.430057	6.639679	6.187522	6.099641	6.075851	6.385765	4.92753			5.463603	6.998364	7.441532	6.270923	6.960156	6.565977	PE 40:11	INCHIKEY:AZMSMNNLFUVKSO-GRIDXCKRNA-N	C 45H 68NO 8P	781.5	13.75	0
Cluster of 4-(3-Pyridyl)-3-butenoic acid_RT1	7.143315	7.350359	6.941854	7.50453	7.937795	7.031609	8.185087	8.402489	8.162851	8.15626	8.472319	8.178167	7.366936	7.464708	8.008534	7.913194	8.000806	7.55134		8.10951	7.76101	8.550381	8.918749	8.585773	Cluster of 4-(3-Pyridyl)-3-butenoic acid_RT1	HMDB:HMDB01424	C 9H 9NO 2	163.1	1.31	0
4-(3-Pyridyl)-3-butenoic acid_RT1	7.143315	7.350359	6.941854	7.50453	7.937795	7.031609	8.185087	8.402489	8.162851	8.15626	8.472319	8.178167	7.366936	7.464708	8.008534	7.913194	8.000806	7.55134		8.10951	7.76101	8.550381	8.918749	8.585773	4-(3-Pyridyl)-3-butenoic acid_RT1	HMDB:HMDB01424	C 9H 9NO 2	163.1	1.31	0
S-Propyl-L-cysteine_RT1		6.846087			6.979359		7.884819	8.32082	7.814796	7.402141	8.387321	7.870688			7.648806					8.10951		8.380185	8.883142	8.551421	S-Propyl-L-cysteine_RT1	HMDB:HMDB34324	C 6H 13NO 2S	163.1	1.38	0
13'-Hydroxy-gamma-tocopherol							6.522141	6.755627	6.567849	4.760873									6.931391	7.025576	6.743837	7.222356	7.247394	7.24449	13'-Hydroxy-gamma-tocopherol	HMDB:HMDB12561	C 28H 48O 3	432.4	13.98	0
PE(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))_RT1							7.068144		7.020118	5.626691								6.413113							PE(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))_RT1	HMDB:HMDB09294	C 43H 74NO 8P	763.5	14.39	0.04
Azaspiracid_RT1	6.390741	6.093675	6.919131	6.46689	6.723631	5.878921	5.947614	5.245324	6.366364	6.7397		6.170393	7.193468	6.786531	6.592468	6.685999	6.286446	6.188293	6.369982	6.7692	6.770347	7.193128	6.647964	6.524686	Azaspiracid_RT1	CASNO:214899-21-5	C 47H 71NO 12	841.5	10.78	0.18
PE(12:0/12:0)_RT1		5.325096			6.246957	6.526876	7.057791	6.94654		6.899481				6.727214	6.661589	6.261615	6.246004	6.678943	7.020875	6.408462	7.107199	6.918976	6.933521	6.507502	PE(12:0/12:0)_RT1	INCHIKEY:ZLGYVWRJIZPQMM-HHHXNRCGSA-N	C 29H 58NO 8P	579.4	9.27	0.15
1-Methoxy-1H-indole-3-carboxaldehyde			4.7924	5.872861	5.589463	5.172255	5.756614	5.078427	6.114754	6.309366	6.811071	5.622679	5.388498	5.14398		6.379376	5.977731	6.301551	6.253474	4.352973	5.151329	6.926884	6.880692	7.174865	1-Methoxy-1H-indole-3-carboxaldehyde	HMDB:HMDB40972	C 10H 9NO 2	175.1	9.51	0
Apigenin 5-(6''-malonylglucoside)_RT3					7.498598								7.353059					6.88389							Apigenin 5-(6''-malonylglucoside)_RT3	INCHIKEY:HAEMQOGVHIZSOW-CFJLBEKGSA-N	C 24H 22O 13	518.1	6.08	0.62
Valproic acid glucuronide	6.596353	6.727181	6.524115	6.65288	6.552397	6.380777	6.552208	6.271853	6.444679	6.372767	6.241735	6.157372	6.413104	6.638585	6.703942	6.310306	6.7214	6.586522	6.431547	6.392494	6.416784	6.344471	6.542694	6.332286	Valproic acid glucuronide	HMDB:HMDB00901	C 14H 24O 8	320.1	11.84	0.08
N-Acetyl-S-geranylgeranyl-L-cysteine_RT5	7.491454		7.301535	7.308731	7.177073	7.108684	7.732538	7.183063	7.921449	7.853425	7.127384	7.570752		6.596922	7.268312	7.832512	7.680441	7.328267	7.55593	7.152189	6.855547		6.967874	7.029968	N-Acetyl-S-geranylgeranyl-L-cysteine_RT5	CASNO:139332-94-8	C 25H 41NO 3S	435.3	15.7	0.08
3R,4S-epoxy-6Z,9Z-heptadecadiene_RT4	6.34735	6.542585	6.8434	5.453394	6.110737		6.955989	6.847147	6.918249	6.98973	6.6608	6.649107	5.513101	6.4241	6.393523	6.848392	6.957533	6.552575	6.697007	7.011625	6.830981	6.877961	6.669539	6.857758	3R,4S-epoxy-6Z,9Z-heptadecadiene_RT4	INCHIKEY:VDCIZKQRWVMECW-DDHUGVIXSA-N	C 17H 30O	250.2	15.91	0
(-)-Euphomine_RT2	6.345438	6.582903	6.313113	6.060262	6.688051	6.347671	7.030428	6.565758	6.938046	6.811805	5.456573	6.453249	5.82302	6.268984	6.296983	6.890676	6.168997	6.457917	4.273122		5.397428	6.285069	6.202739	5.275886	(-)-Euphomine_RT2	INCHIKEY:KJAZUSMSKFLAQW-LMRGBCEQSA-N	C 32H 44O 8	556.3	13.89	0
R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl_RT7							7.597042																		R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl_RT7	INCHIKEY:SOJFCTIYHPWXGZ-UHFFFAOYSA-N	C 10H 18O 4	202.1	11.39	0.47
Valorphin_RT2							7.622401					6.43083	6.815264	6.864642						7.134222					Valorphin_RT2	HMDB:HMDB59789	C 44H 60N 8O 12	892.4	12.83	0.51
alpha-Micropteroxanthin B_RT7																				8.497016					alpha-Micropteroxanthin B_RT7	HMDB:HMDB38504	C 27H 40O 2	396.3	13.39	0.47
Primflaside_RT3	6.248212			6.860768	6.052796	4.906725							5.176185			5.006565	5.944133	5.127142							Primflaside_RT3	INCHIKEY:AYMOCTZRRTZPKB-KFPKLWJASA-N	C 31H 36O 20	728.2	9.52	0.05
3,12-Dioxochola-4,6-dien-24-oic Acid_RT5	6.902967	5.763669				6.597393				6.444586				6.788898	6.391773										3,12-Dioxochola-4,6-dien-24-oic Acid_RT5	INCHIKEY:OBYHHNYIYZTXCE-ZITKWAPYSA-N	C 24H 32O 4	384.2	19.01	0.35
2,4,6-Trimethoxyphenyl acetate_RT5							8.04807	8.150013	8.010174	8.313074	8.289371	8.195045							8.060001	8.053404	8.151667	7.612513	7.886082	7.646291	2,4,6-Trimethoxyphenyl acetate_RT5	HMDB:HMDB41560	C 11H 14O 5	226.1	7.31	0
12-amino-dodecanoic acid_RT2	7.788916					6.976845	7.091393		6.838528	7.750249	6.72669	6.91782	7.725975	7.937343		7.604323	7.948164	7.892467	8.017826	7.837741	7.738398	7.893025	7.205817		12-amino-dodecanoic acid_RT2	INCHIKEY:PBLZLIFKVPJDCO-UHFFFAOYSA-N	C 12H 25NO 2	215.2	9.94	0.1
3-Methyl-3-hydroxypentanedioate_RT4				7.241806	7.376867								7.479424		7.677985		7.504898				8.052152				3-Methyl-3-hydroxypentanedioate_RT4	HMDB:HMDB59737	C 6H 8O 5	160	9.97	0.42
PS(13:0/0:0)_RT3	5.182374		6.2456				6.801557	6.97818	6.983762	6.969312	6.610616	6.613673				4.6657	5.640802		6.596644	6.829666	6.332331	6.714172	6.647855	6.366018	PS(13:0/0:0)_RT3	INCHIKEY:JHFVXCSIKSVHNN-SJORKVTESA-N	C 19H 38NO 9P	455.2	12.5	0
Opiorphin	7.386217	6.422483	7.418528	5.483668	7.195929	6.522452			5.01015				6.892364	5.431086	6.873046	7.305472	6.340364	6.399777		5.48947	5.202781				Opiorphin	HMDB:HMDB59792	C 29H 48N 12O 8	692.4	11.89	0
N-Octanoyl-L-homoserine lactone_RT2	7.362139	7.628572	7.147128	7.235847	7.091116	7.4604	6.861643	7.259517	6.96009	6.951398	6.7314	7.856802	7.178709	6.989992	7.263978	7.156614	7.698561	7.330739	7.050806	7.103042	6.93481	6.815181	7.369916	7.452909	N-Octanoyl-L-homoserine lactone_RT2	CASNO:147852-84-4	C 12H 21NO 3	227.2	11.21	0.71
1-Oleylglycerol_RT3			7.873613	7.638405			7.573669		7.541215		7.150001	7.272821	7.012957		6.952629	7.159079						7.959632		7.158316	1-Oleylglycerol_RT3	INCHIKEY:RZRNAYUHWVFMIP-QJRAZLAKSA-N	C 21H 40O 4	356.3	13.83	0.75
PI 38:8																			6.743982	6.836237	7.161266	6.922342	6.691208		PI 38:8	INCHIKEY:ORBAFOPUPNLWDF-ODOZVFAPNA-N	C 47H 75O 13P	878.5	14.11	0
Apo-10'-violaxanthal_RT2		6.853951			6.639837	7.18308	7.036461	6.78779	7.297894	6.475291		6.043503	7.379182	7.393444	7.045615	6.892923	6.891444	6.812882	6.851598	6.097436	7.147139	7.07737	6.390131	6.368485	Apo-10'-violaxanthal_RT2	HMDB:HMDB39018	C 27H 36O 3	408.3	9.53	0.06
Tetrahydro-2-methyl-2-thiophenethiol_RT5								7.398979		7.588334		7.396808								7.872972	6.949346	7.818162			Tetrahydro-2-methyl-2-thiophenethiol_RT5	HMDB:HMDB39789	C 5H 10S 2	134	15.97	0.4
Protorifamycin I_RT6	6.630608	6.343536	6.422523	6.476584	6.053409	6.523516	6.544117	6.522417	6.918218	6.648753	6.550698	6.616612	5.526787	6.282888	6.250161	6.230905	6.672021	6.599535	6.573049	6.585921	6.613484	6.69273	6.644363	6.428545	Protorifamycin I_RT6	INCHIKEY:DWSNNJANRGBGNU-WVBZPEKPSA-N	C 35H 45NO 10	639.3	20.77	0.05
N-(2,6-Diethylphenyl)-2-((6-((4-nitro)benzylidene)amino)-1,3-benzothiazol-2-yl)thio)acetamide				5.094982	4.778085		7.641561	7.221856	7.58903	7.341605	6.957673	7.185126		4.574808			5.446903	7.029477	7.122283	6.966598	7.591696	5.979277	7.264935	6.71783	N-(2,6-Diethylphenyl)-2-((6-((4-nitro)benzylidene)amino)-1,3-benzothiazol-2-yl)thio)acetamide	CASNO:298218-72-1	C 26H 24N 4O 3S 2	504.1	6.76	0
8Z,10Z-Tetradecadienal_RT6						7.837804					7.920294														8Z,10Z-Tetradecadienal_RT6	INCHIKEY:NFBOSIATGBWEHX-RZSVFLSASA-N	C 14H 24O	208.2	26.89	0.56
Ganoderiol I_RT3							7.753352										6.936062		7.282376	7.698171	7.97016				Ganoderiol I_RT3	HMDB:HMDB37778	C 31H 50O 5	502.4	13.9	0
Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside_RT2	6.952003	6.791632	6.805927	6.813893		6.863045	4.827815						7.220213	7.328448	7.229804	6.654272	6.712453	6.770841		4.846962					Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside_RT2	INCHIKEY:IEPFJUWLUIZSOQ-SVKIGFMCSA-N	C 28H 28O 15	604.1	5.72	0
1-(1-Propenylthio)propyl propyl disulfide_RT2						8.354623																			1-(1-Propenylthio)propyl propyl disulfide_RT2	HMDB:HMDB33041	C 9H 18S 3	222.1	4.45	0.47
Dextromethorphan	4.320689				6.284917	5.969869	5.109846	5.966774	6.342144	6.64913	7.247655	7.150577				6.5962	6.636707	6.230586	6.284463	6.63346	5.310738	6.555873	7.470681	7.001618	Dextromethorphan	CASNO:125-71-3	C 18H 25NO	271.2	14.74	0
Homocapsaicin_RT2								5.66947													7.085177				Homocapsaicin_RT2	HMDB:HMDB36329	C 19H 29NO 3	319.2	12.33	0.5
Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside_RT1																6.383156	5.010017								Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside_RT1	INCHIKEY:IEPFJUWLUIZSOQ-SVKIGFMCSA-N	C 28H 28O 15	604.1	2.91	0.2
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside	6.055874	5.719823	6.197429	5.905555	7.081768	6.084723	7.547754	7.954384	7.033076	7.905201	7.368393	7.941254	6.103041	7.229799	6.901032	5.791443	5.680579	6.893159	7.683688	7.516188	6.944956	7.136068	7.555911	6.257163	Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside	HMDB:HMDB40896	C 19H 26O 9	398.2	7.3	0
Metabolite M6_RT2							6.537296	6.23273	5.348614	6.308732		6.444036							5.467286	6.066042		6.556385	5.94516	6.78645	Metabolite M6_RT2	HMDB:HMDB61034	C 30H 42N 4O 4	522.3	15.81	0
Cyclopentasiloxane, decamethyl-_RT7			9.708508	9.631071			9.779294			9.904353								9.853786	9.91659	9.865732					Cyclopentasiloxane, decamethyl-_RT7	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	24.13	0.63
Pentaporphyrin I_RT3										6.423263		6.412213													Pentaporphyrin I_RT3	HMDB:HMDB00839	C 20H 14N 4	310.1	11.31	0.01
4-amino-5-hydroxymethyl-2-methylpyrimidine_RT4				8.305012		7.725073					5.029065						7.811255								4-amino-5-hydroxymethyl-2-methylpyrimidine_RT4	INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N	C 6H 9N 3O	139.1	12.27	0.09
2-Isopropyl-5-methoxypyrazine	7.907853	8.027178	8.029604	7.812583	8.451901	8.208192	8.038355	8.297994	7.729654	8.190292	8.406358	8.24001	8.212368	8.32944	8.282888	8.018857	8.047449	8.184296	8.398655	8.197252	8.152494	8.436652	8.036173	8.255775	2-Isopropyl-5-methoxypyrazine	HMDB:HMDB40052	C 8H 12N 2O	152.1	7.15	0.35
MLS002153347-01!NECA_RT3															6.293888	6.151782									MLS002153347-01!NECA_RT3	INCHIKEY:JADDQZYHOWSFJD-FLNNQWSLSA-N	C 12H 16N 6O 4	308.1	2.38	0.55
Rifapentine (Priftin)_RT3			6.317436											6.847277					4.568003						Rifapentine (Priftin)_RT3	INCHIKEY:WDZCUPBHRAEYDL-XOFNXIIVSA-N	C 47H 64N 4O 12	876.5	13.73	0.58
Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate_RT6															6.727349								7.029751		Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate_RT6	HMDB:HMDB33109	C 13H 14O 4	234.1	11.31	0.54
Heliantriol C_RT4	6.804367	7.002731			5.047569		7.239159	7.610758	7.188039	7.563621	7.334121	7.190225		6.794539	6.835084	7.281489	6.834045	6.88915	7.213311	7.185072		7.452153	7.087983	7.41875	Heliantriol C_RT4	HMDB:HMDB38802	C 30H 50O 3	458.4	15.96	0.02
PE-Cer(d14:2(4E,6E)/18:1(9Z))																			6.48761						PE-Cer(d14:2(4E,6E)/18:1(9Z))	INCHIKEY:VICUBTSXCZEEGK-CEOQHQHYSA-N	C 34H 65N 2O 6P	628.5	13	0.47
beta-Spathulene_RT3				6.941965											7.069337										beta-Spathulene_RT3	HMDB:HMDB36416	C 15H 22	202.2	10.37	0.55
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	4.274302		5.518973		4.78484			6.705736	5.521268							4.680263		5.126507		4.897719	4.438215		7.18781	5.64409	3a,7b,12a-Trihydroxyoxocholanyl-Glycine	HMDB:HMDB00331	C 26H 43NO 6	465.3	11.26	0.24
6-Ketomyristic acid_RT5																				6.978117		6.251279			6-Ketomyristic acid_RT5	HMDB:HMDB30982	C 14H 26O 3	242.2	11.21	0.51
Undecalactone_RT2	8.794223	8.973757	9.070494	8.993969	9.032724	8.511693	9.100256	9.167646	8.999992	9.220963	8.899267	9.066555	8.95852	8.78233	9.04817	8.902588	9.126549	9.058195	9.273053	9.316202	9.31435	9.263001	9.143678	9.055174	Undecalactone_RT2	INCHIKEY:FOUOFTJAYOGXOY-UHFFFAOYSA-N	C 11H 22O 2	186.2	8.73	0.05
N'-Hydroxyneosaxitoxin_RT1	8.011511	7.988066	7.907756	7.908612	7.683083	7.898762	6.546712	5.87335	6.329228	6.223087	6.525203	6.338257	7.546226	8.040443	7.540448	7.157907	7.156838		8.018569	7.491158	6.438328	6.042438	5.80159	5.859429	N'-Hydroxyneosaxitoxin_RT1	HMDB:HMDB33665	C 10H 17N 7O 6	331.1	2.77	0
Cratenacin_RT2	6.444954							7.227332									6.602895		6.533103		6.761785				Cratenacin_RT2	INCHIKEY:HMBGJEJYEHGZIP-IJMQIMEJSA-N	C 29H 32O 15	620.2	8.6	0.5
formyl heptadecanoate_RT10			7.80391								7.442239	7.610339	7.280776			7.758421		8.01209			8.042686				formyl heptadecanoate_RT10	INCHIKEY:HUEBIMLTDXKIPR-UHFFFAOYSA-N	C 18H 36O 2	284.3	25.89	0.38
PS(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2		7.387298	7.301148	6.841885	7.315563	7.400652	6.506516	6.185679					6.925889					7.279619			6.8415	6.690808	6.952954		PS(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:JWQKOXDKNCWTDA-UAMIDQOBSA-N	C 48H 82NO 10P	863.6	14.63	0.19
3-Hydroxychavicol 1-[rhamnosyl-(1->6)-glucoside]_RT2								5.454433		4.860247			6.644241				6.043148			6.432889		6.441857	7.146298		3-Hydroxychavicol 1-[rhamnosyl-(1->6)-glucoside]_RT2	HMDB:HMDB37108	C 21H 30O 11	458.2	8.86	0.42
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine_RT2	7.474043	7.003402	7.321731	7.405562	7.234627	7.35335		6.814702		7.109462			7.472116		7.415868	6.768135	7.317461				7.172109				1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine_RT2	HMDB:HMDB41008	C 13H 12N 4	224.1	8.24	0.04
Cyclotetrasiloxane, octamethyl-_RT16			8.199259			8.088366				8.346334	7.919163	8.060387			8.294432	8.238257							8.314318		Cyclotetrasiloxane, octamethyl-_RT16	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	26.96	0.57
6,16-dimethyl-octadecanoic acid_RT6	7.301974	7.29417	7.146767	7.355109	7.105755	5.199178	7.213545	7.152481	5.558144	7.300253	4.804353	4.949825		7.323346	7.387845	7.161322	7.528281	7.529756	7.485603		7.478604	7.548823	7.393049	7.118497	6,16-dimethyl-octadecanoic acid_RT6	INCHIKEY:ZXPKHDXVJALDDO-UHFFFAOYSA-N	C 20H 40O 2	312.3	25.72	0.58
PI(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))_RT2		7.26533			8.038502		8.362432	8.060493	7.193714						8.042383				8.079401	8.028871	8.42647				PI(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))_RT2	INCHIKEY:CYSFXTAJGVDQCN-NUJSCWFBSA-N	C 46H 77O 13P	868.5	12.52	0.01
trans-delta-Viniferin_RT3																				6.475691			5.63643		trans-delta-Viniferin_RT3	HMDB:HMDB32657	C 28H 22O 6	454.1	11.69	0.51
Acinospesigenin A							6.540953						6.692504					6.202845	6.207293	6.981247	7.334352				Acinospesigenin A	INCHIKEY:JJFCAFYUQNMBBV-PGHFESOESA-N	C 32H 50O 6	530.4	15.34	0.02
MLS002415725-01!_RT2	6.796606	6.827845	6.894121	7.053083	6.870163	6.10119	6.420734	5.88411	6.107708	5.508336		5.145256	6.735815	5.425392	6.899611	6.201339	6.077074	5.869562	6.290246	5.848722	5.477825				MLS002415725-01!_RT2	INCHIKEY:QUDWYFHPNIMBFC-UHFFFAOYSA-N	C 14H 14O 4	246.1	7.55	0
2'',6''-Di-O-acetylononin_RT5									7.045018														7.42516		2'',6''-Di-O-acetylononin_RT5	HMDB:HMDB39925	C 26H 26O 11	514.1	9.75	0.53
Testosterone, oxime	7.540237	7.646144	7.356685	7.335965		7.532055	6.298665	6.837947	6.68632	5.928845	5.41456	6.781018	5.880904	6.116812	7.017985	7.360767				6.393245	7.011202		7.360674	6.600986	Testosterone, oxime	CASNO:6911-95-1	C 19H 29NO 2	303.2	10.93	0.51
Acrimarine N_RT4	6.897044	6.992293	6.994208	6.891443	7.026566	7.018243		5.557579	5.579883	6.474593				6.626686	7.1014	6.907728	6.954744	6.525995	5.665714	6.678401	5.928959	4.251966			Acrimarine N_RT4	HMDB:HMDB40791	C 32H 31NO 8	557.2	10.74	0.01
MLS001032277-01!_RT3							6.49435	6.788794	6.606239	7.181794	6.524819	7.019559		4.611985					7.124394	6.948392	6.811461	6.220841	6.298553	6.563642	MLS001032277-01!_RT3	INCHIKEY:KIVVSHRPMQEJCD-MSOLQXFVSA-N	C 27H 27ClN 2O 5	494.2	10.68	0
Didrovaltratum		6.826812	6.825157				7.007307			6.892918	6.902132	7.155525	6.312152	6.78606	6.460502		6.398854	6.696795	7.399142	7.857141	7.858736	6.660167			Didrovaltratum	INCHIKEY:PHHROXLDZHUIGO-PNBTUHDLSA-N	C 22H 32O 8	424.2	15.87	0
.beta.-Resorcylic acid_RT3												8.728647							8.9015		5.99648		5.916957	6.171804	.beta.-Resorcylic acid_RT3	CASNO:89-86-1	C 7H 6O 4	154	2.74	0.49
6-[5]-ladderane-1-hexanol_RT15													6.664713		7.032262										6-[5]-ladderane-1-hexanol_RT15	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	14.45	0.04
4alpha-deoxyphorbol 12-tiglate-13-isobutyrate (4a-dPE A) / isolated from Euphorbia amygdaloides ssp semiperfoliata		5.979417	6.115945		5.532659									6.187171		5.206921	6.346189	4.805776							4alpha-deoxyphorbol 12-tiglate-13-isobutyrate (4a-dPE A) / isolated from Euphorbia amygdaloides ssp semiperfoliata	INCHIKEY:LIKKXXHSQQGZKK-YKRWSJRRSA-N	C 29H 40O 7	500.3	13.16	0.18
Epoxyeremopetasinorol_RT3	7.106217	7.375741	7.179301	9.044856	6.75029	7.004832	6.437291	6.789834	6.36741	6.473365		6.681436	6.769027	6.060848	6.999065	6.398995	7.012398	7.291376	6.71047	6.671018	6.666034	6.45422	6.945443	6.752634	Epoxyeremopetasinorol_RT3	HMDB:HMDB29670	C 13H 20O 3	224.1	10.62	0.18
Phosphatidylethanolamine 16:1-20:4_RT1									6.08321						5.545669		4.755354		5.874703	6.650198	6.585166	6.762427	7.036344	6.019053	Phosphatidylethanolamine 16:1-20:4_RT1	INCHIKEY:TUAWQIYXFSBSNQ-RQDZWXAXSA-N	C 41H 72NO 8P	737.5	12.76	0
lysoDGTS 12:2_RT2	7.865372	6.538729	7.855669	6.877665	6.999467	6.670081							5.571332			6.811507	6.280676	6.437727		3.947272					lysoDGTS 12:2_RT2	INCHIKEY:UXSZQXSHHHJWPR-AVQMFFATNA-N	C 22H 39NO 6	413.3	10.82	0
5-methyl-tetradecanedioic acid_RT3																				6.884515			6.449402	6.743647	5-methyl-tetradecanedioic acid_RT3	INCHIKEY:TVZISBAEBOPHEZ-UHFFFAOYSA-N	C 15H 28O 4	272.2	17.53	0.26
2-Hexylbenzothiazole_RT1	7.518619	10.23146	10.30055	7.576535	10.52554	10.08473	7.894439	7.724293	7.929044	7.942309	7.203079	7.391128	7.265677	9.812716	7.474827	7.85528	7.598463	7.699157	10.4041	10.07657	7.454539	8.021581	7.768655	7.267517	2-Hexylbenzothiazole_RT1	HMDB:HMDB40032	C 13H 17NS	219.1	1.21	0.19
15-Lipoxygenase Inhibitor I_RT4	5.475492	6.046936	7.185337			5.557312	6.393511	6.925797	6.670014	5.731529	5.992042			5.438901	5.867321	5.657605	6.36532	6.361813	6.798209	6.518339	6.969308	6.891122	6.553998	6.044935	15-Lipoxygenase Inhibitor I_RT4	CASNO:928853-86-5	C 16H 19N 5S	313.1	12.3	0
PI-Cer(d18:0/16:0(2OH))_RT1								5.889223											7.174849	6.668774	7.013116	7.079587	6.771019		PI-Cer(d18:0/16:0(2OH))_RT1	INCHIKEY:SKYUXNHNWBKJCL-RTNCXDJDSA-N	C 40H 80NO 12P	797.5	14.16	0
6-Hydroxytricetin 6,3',5'-trimethyl eter 7-alpha-L-arabinosyl-(1->6)-glucoside_RT2	7.75809	7.544777	7.850393	7.529683	7.726129	7.80852							7.252965	7.969183	7.585675	7.786552	7.294632	6.982186							6-Hydroxytricetin 6,3',5'-trimethyl eter 7-alpha-L-arabinosyl-(1->6)-glucoside_RT2	INCHIKEY:AXUMCZVIVPIYMJ-STGRGXTCSA-N	C 29H 34O 17	654.2	10.49	0
Azelaic acid_RT7									7.023101			8.289848					7.347069		8.648492						Azelaic acid_RT7	CASNO:123-99-9	C 9H 16O 4	188.1	11	0.65
25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrovitamin D3 / 25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrocholecalciferol_RT3		5.944129							6.757226				7.035664		6.082886	6.698431									25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrovitamin D3 / 25-hydroxy-1alpha-hydroxymethyl-23,23,24,24-tetradehydrocholecalciferol_RT3	INCHIKEY:ORSCSDHDFAIZJY-PNPXQVCKSA-N	C 28H 42O 3	426.3	12.85	0.46
(S)-MALATE_RT3	5.506518	6.793904	7.306432	7.4014			7.672791		6.969452		6.70867		7.22009		6.688992	8.138221	7.590143	6.678204	7.822834				7.553869	8.01344	(S)-MALATE_RT3	INCHIKEY:BJEPYKJPYRNKOW-REOHCLBHSA-N	C 4H 6O 5	134	14.01	0.67
Benzaldehyde	6.113811	5.954606	6.332806	5.296759	5.868896	5.653896	6.322647	6.464708	6.032161	6.583312	6.725073	6.204494	5.091547	6.28795	6.173881	5.672117	6.570772	6.367846	6.184221	6.441129	5.821481	6.552503	6.449219	6.51796	Benzaldehyde	CASNO:100-52-7	C 7H 6O	106	6.03	0.08
Dalbinol_RT3						5.632534			6.30634								5.267024	6.636675							Dalbinol_RT3	INCHIKEY:MYQAATJJIDGOMQ-UHFFFAOYSA-N	C 23H 22O 8	426.1	13.16	0.45
MLS002172449-01!L-765,314 hydrate	6.849347	6.527965	7.487177	7.065779	7.404653	7.128363	7.151907	6.814236	6.786284	7.252061	7.155121	7.399951		5.766863	7.176887	7.15914	6.961797	7.373977	6.985568	7.188821	7.329035	7.184392	7.397768	7.265815	MLS002172449-01!L-765,314 hydrate	INCHIKEY:KQHMFDHSRXAELV-BDQAORGHSA-N	C 27H 36N 6O 6	540.3	11.95	0.04
Tetracosatetraenoyl carnitine_RT5																				6.809078	7.747249				Tetracosatetraenoyl carnitine_RT5	HMDB:HMDB60158	C 31H 53NO 4	503.4	13.97	0.14
PC(16:1(9Z)/2:0)_RT2			4.819573						7.22479		6.681123	6.575367								7.044922		7.343758			PC(16:1(9Z)/2:0)_RT2	INCHIKEY:QALLXIUHRUVULB-OKFWSBNLSA-N	C 26H 50NO 8P	535.3	10.99	0.56
(±)-Flufenprox_RT3	7.04362	7.09283	7.154288	7.321157			4.806721						6.910623			7.016289	6.540819		4.575156	4.354519					(±)-Flufenprox_RT3	HMDB:HMDB39360	C 24H 22ClF 3O 3	450.1	6.85	0.03
Physalin E acetate_RT5		6.376101	6.700915				7.319694	7.133431	7.090941	6.7908			6.595937	6.200059			6.69525	6.926701	7.238662		7.128061	7.312395	7.257585	7.286282	Physalin E acetate_RT5	HMDB:HMDB31878	C 30H 34O 12	586.2	12.28	0.01
Irbesartan	7.05632	6.814041	6.89103	6.520129	6.889079	6.730483	6.760177	6.254169	6.622374	6.904435	6.511872	7.020481	6.742444	7.133118	7.044867	6.425677	6.82457	6.748591	5.78117	6.280761	6.23408	6.989314	6.699199	6.839271	Irbesartan	CASNO:138402-11-6	C 25H 28N 6O	428.2	1.76	0
Taraxasterone_RT2	5.158337		5.744846				6.679025	7.033575	6.50092	7.02166		6.869117				4.645739	4.93469	4.514915	6.609646	6.780188	6.804611	6.022037	6.802608	6.587978	Taraxasterone_RT2	HMDB:HMDB34919	C 30H 48O	424.4	20.76	0
4-Methyl-3-heptyl heptadecanoate _RT1																		7.550405							4-Methyl-3-heptyl heptadecanoate _RT1	INCHIKEY:OBBJXIPPRKTDNK-UHFFFAOYSA-N	C 25H 50O 2	382.4	13.92	0.47
18-bromo-8E,17E19Z-tricosatrien-4,6-diynoic acid_RT4	6.779045			6.631607			6.301829	6.326586			6.269267	6.251352	6.447967	6.756773			6.518121			6.545312		6.388591	6.244029	6.287345	18-bromo-8E,17E19Z-tricosatrien-4,6-diynoic acid_RT4	INCHIKEY:PCGVSAVRGNUUGL-BSFLTSGKSA-N	C 23H 31BrO 2	418.2	9.9	0.98
6,7-Dimethoxy-4-methylcoumarin_RT2		6.624475		6.568968		6.454985	6.840507	6.88859		6.716794	7.040001	6.824874							6.921634	6.867931					6,7-Dimethoxy-4-methylcoumarin_RT2	CASNO:4281-40-7	C 12H 12O 4	220.1	7.11	0.02
SQDG 26:7_RT1																								6.720974	SQDG 26:7_RT1	INCHIKEY:XNIRDWTWRLGTMA-MTQLSWOZSA-N	C 35H 52O 12S	696.3	9.79	0.47
MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR_RT3	7.094741	6.865333	7.226578			7.875485	6.616434	6.516867	7.276463		7.534727	7.073795	6.11799	6.361249		7.223372	6.615273	6.630024	7.270478	6.505491	6.530744			6.468693	MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR_RT3	INCHIKEY:FEARKJXFXOBPLB-BZSNNMDCSA-N	C 22H 33N 5O 5	447.2	13.78	0.4
(2S)-5,7,3',4'-Tetrahydroxy-6-(1,1-dimethylallyl)flavanone_RT4		7.325528	7.219785			7.419559			7.089954	7.826564		8.116312	6.788105	7.141701							7.833448				(2S)-5,7,3',4'-Tetrahydroxy-6-(1,1-dimethylallyl)flavanone_RT4	INCHIKEY:BDPWAJXXQWRYNV-HNNXBMFYSA-N	C 20H 20O 6	356.1	10.2	0.37
(E)-4'-Methylresveratrol 3-glucoside_RT5	4.28621						6.258101	5.872359	6.150981		6.250926	6.510391		4.278906					6.221384	5.367799	6.061436	5.958072			(E)-4'-Methylresveratrol 3-glucoside_RT5	HMDB:HMDB34117	C 21H 24O 8	404.1	11.12	0
9,12-dioxo-dodecanoic acid_RT1	5.913383		6.865699	9.024581	7.629279								8.912376	8.900414		6.988909	7.297379	7.65886		7.416751			7.46199		9,12-dioxo-dodecanoic acid_RT1	INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N	C 12H 20O 4	228.1	9.3	0.14
Ethanolamine Oleate_RT3									6.474843					6.364424		6.574249	6.676268	6.633353				6.517305			Ethanolamine Oleate_RT3	HMDB:HMDB15638	C 20H 41NO 3	343.3	12.98	0
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT5								7.674043		7.41889		7.329856	7.274045						7.883562	7.988449	7.499776	7.935117	7.608447	7.718381	1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT5	HMDB:HMDB29704	C 16H 24O	232.2	25.72	0
PC(17:0/16:1(9Z))_RT2	6.357735	6.986979	6.481125		6.63988	6.083363	7.77322		7.203219	7.269792	6.249386	6.280252		6.251036	6.406607	6.905748	6.626922	6.786108	6.680503						PC(17:0/16:1(9Z))_RT2	INCHIKEY:DISVYZNGGMDUPX-VEAYGOGPSA-N	C 41H 80NO 8P	745.6	14.9	0.16
(-)-Fusicoplagin A_RT5			5.548154				6.791448	6.784781	6.74986	5.940888	5.363809	6.159775	6.679063	5.72392	5.751105				6.478098	6.40865	6.041184	6.246409	5.949694	6.786624	(-)-Fusicoplagin A_RT5	INCHIKEY:AMBIXBPMZZPLEH-RITQMIIASA-N	C 24H 38O 7	438.3	15.58	0
Dimoracin_RT3							5.327438	6.235144		5.398168	6.569541	6.341617							6.158021	6.374231	5.243888	5.795936	6.042003	6.114765	Dimoracin_RT3	HMDB:HMDB30068	C 38H 32O 8	616.2	11.65	0
NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid_RT2		6.295882												7.082659	6.917218			6.772818				6.700562	6.79706		NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid_RT2	INCHIKEY:ZIMOUPHGHTXJRD-UHFFFAOYSA-N	C 21H 39NO 7	417.3	8.56	0.09
Triphenyl phosphate_RT7												8.438416													Triphenyl phosphate_RT7	CASNO:115-86-6	C 18H 15O 4P	326.1	29.38	0.47
(E)-2-Butyl-2-octenal_RT13								8.280128			7.983527						8.379695	8.382386		8.406579	8.394966		8.265947	8.179978	(E)-2-Butyl-2-octenal_RT13	HMDB:HMDB38972	C 12H 22O	182.2	25.21	0.16
Asp-Asp-Arg_RT1			6.455548		6.646491			6.577404	5.237135	5.276259	5.286179		6.252419		7.179953	5.330907	5.764957	6.170202	6.35086	5.570531	5.992775	5.543394	6.55602	5.017862	Asp-Asp-Arg_RT1	INCHIKEY:JGDBHIVECJGXJA-UHFFFAOYSA-N	C 14H 24N 6O 8	404.2	6.88	0.84
1,25-dihydroxy-2-nor-1,2-secovitamin D3 / 1,25-dihydroxy-2-nor-1,2-secocholecalciferol_RT1							6.091703	6.691722	5.992932	6.360315	6.554461	5.521452							6.154952	5.708268	6.149373	5.996019	5.908255	5.790168	1,25-dihydroxy-2-nor-1,2-secovitamin D3 / 1,25-dihydroxy-2-nor-1,2-secocholecalciferol_RT1	INCHIKEY:PDCWVQZLMVLGLG-SDPFTLJPSA-N	C 26H 44O 3	404.3	14.5	0
PG 26:6_RT3	5.959351	6.631541	6.3155	6.414829	6.765875	6.551883	6.052275	4.483289	7.10039	5.461492				7.290748		7.053988	5.783851	5.644103	6.129806	6.308923	6.600236	6.829448	6.206055		PG 26:6_RT3	INCHIKEY:CXCUSGVORMSWJL-XJSJLIPXSA-N	C 32H 51O 10P	626.3	12.99	0.33
Adenine_RT2		7.46906	7.305786		7.584581				8.234431	7.400773			7.80049	7.699335	7.799371	7.677896			7.511995		8.121463	7.551642	8.163654		Adenine_RT2	CASNO:73-24-5	C 5H 5N 5	135.1	6.18	0.62
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium_RT8																			6.690497		5.871788	6.751308		5.354696	6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium_RT8	HMDB:HMDB33483	C 18H 22NO 2	284.2	17.02	0.13
HOMOGENTISATE_RT7													7.864388					8.183488							HOMOGENTISATE_RT7	INCHIKEY:IGMNYECMUMZDDF-UHFFFAOYSA-N	C 8H 8O 4	168	8.86	0.54
Garcilivin A_RT3							6.816993	7.220191	7.166122	7.13338	7.47572	7.185455		5.684148					7.109791	7.148828	7.103704	7.123641	7.194244	7.290648	Garcilivin A_RT3	HMDB:HMDB38936	C 36H 28O 10	620.2	13.87	0
Eszopiclone_RT3	6.830358		6.577309	6.768578	6.674325	6.788859	6.646259			6.723404	6.843594	6.755421		6.447942	6.439723		6.774343		6.983451	6.715384	6.782656	6.769099	6.975813	6.811965	Eszopiclone_RT3	HMDB:HMDB14546	C 17H 17ClN 6O 3	388.1	13.43	0.03
5,3',4'-Trihydroxyflavone_RT3						6.463923								6.054572		5.452811	6.429942								5,3',4'-Trihydroxyflavone_RT3	CASNO:19852-25-6	C 15H 10O 5	270.1	8.27	0.5
MLS001141340-01!(2R)-3-benzylsulfanyl-2-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]propanoic acid_RT2	6.606841	6.413355	6.579461	6.663755	6.472321		6.933064		6.84034	6.797688	6.630862	7.004117	6.294608		6.722344	6.720656	6.787527	6.640927							MLS001141340-01!(2R)-3-benzylsulfanyl-2-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]propanoic acid_RT2	INCHIKEY:LWLBUSOQAXVEBV-IBGZPJMESA-N	C 25H 27NO 6S	469.2	7.74	0.01
PGI2-EA_RT1	6.967055	6.569224		6.621057	6.590899	6.826486		6.9559	6.847315	6.897033		6.648613	5.402928	6.561743		7.17167		7.03469	7.141356		6.904822		6.737074		PGI2-EA_RT1	INCHIKEY:QLBALZYOTXGTDQ-VFFCLECNSA-N	C 22H 37NO 5	395.3	15.62	0.87
Aminofurantoin_RT1	7.58573	7.598433	7.610077	7.745318	7.941961	7.48104	7.747568	7.672713	7.574721	7.963573	7.670665	7.747069	7.577297	7.438707	7.672815	7.559608	7.670561	7.608743	7.865342	7.858425	7.688101	7.832909	7.702289	7.668872	Aminofurantoin_RT1	HMDB:HMDB60589	C 8H 8N 4O 3	208.1	1.08	0.19
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT4		6.937645		6.756968	6.653541	6.708229	7.043597				6.683825		6.854783			6.552718		6.98608	7.100127		7.17108		6.996699	7.121718	5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT4	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	15.96	0.78
8(S)-HETrE_RT1														7.17017		6.681165						6.570532	7.050996	6.575833	8(S)-HETrE_RT1	INCHIKEY:SKIQVURLERJJCK-UHFFFAOYSA-N	C 20H 34O 3	322.3	9.37	0.14
Glycinoeclepin C_RT1	7.042108	6.286632	6.783414	6.023914		6.431759	4.813735						5.384797	7.291395	6.726407	7.132879	6.711826								Glycinoeclepin C_RT1	HMDB:HMDB37036	C 29H 38O 8	514.3	10.76	0
Nor-alpha-muricholic acid_RT2							7.908928	8.794339	8.093815			7.460721				7.826117		7.835421	7.563932	7.608714			7.944476		Nor-alpha-muricholic acid_RT2	INCHIKEY:MKGBMQFRNGPURO-SAAUVPRISA-N	C 23H 38O 5	394.3	16.4	0
12b-O-[non-2Z,4E-dienoyl]-13_-isobutyroyloxy-4b-phorbol _RT1	4.643953	6.221591	6.20081	6.451426	6.986837	6.750685							6.645214	5.988316	7.057609	6.933431	6.60621	5.906194							12b-O-[non-2Z,4E-dienoyl]-13_-isobutyroyloxy-4b-phorbol _RT1	INCHIKEY:KYIPVUWVVGXMKA-CRDZCYSOSA-N	C 34H 48O 8	584.3	8.34	0
Ne,Ne dimethyllysine_RT1			6.743487										6.581679		7.324159									7.5751	Ne,Ne dimethyllysine_RT1	HMDB:HMDB13287	C 8H 18N 2O 2	174.1	2.35	0.45
Esprocarb_RT10	7.565727	7.002927	6.984125	6.944568	7.283594	7.303164	7.580379	7.794847	7.819266	7.670823	7.443939	6.966007	6.724089	7.064131	6.995236	7.147877	7.729898	7.526248	7.666194	7.696194	7.431515	7.420088	7.741393	7.276075	Esprocarb_RT10	CASNO:85785-20-2	C 15H 23NOS	265.2	20.78	0.02
12b-O-[non-2E,4Z-dienoyl]-13_-methylbutyroyloxy-4b-phorbol _RT1							6.949213								7.080548										12b-O-[non-2E,4Z-dienoyl]-13_-methylbutyroyloxy-4b-phorbol _RT1	INCHIKEY:MXMCPSADIJXXRC-YMQIUXLKSA-N	C 35H 50O 8	598.4	11.72	0.55
7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene_RT2	7.292322	7.172131		7.287882	7.135597	6.506516	6.640151	6.483625	7.158396		5.560983	6.235395	6.732089	7.171408	6.689266	7.026508	7.319289	7.20824		6.976077	7.0623	6.854408	7.056402	5.292498	7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene_RT2	INCHIKEY:DSFNZXRWOVOIGV-SSSJZJDXSA-N	C 17H 28	232.2	10.86	0.34
5,9-octadecadiynoic acid_RT8		7.88097																					7.78976	7.208645	5,9-octadecadiynoic acid_RT8	INCHIKEY:HWCVHTFNKLJJOX-UHFFFAOYSA-N	C 18H 28O 2	276.2	16.09	0.31
GlcCer(d15:2(4E,6E)/18:0)	5.49724		4.856959		5.130156			6.471754	6.702484	5.59822		5.59128	6.08075	6.702618	6.493405	6.109151	6.320388	6.170679	6.419079	6.209795	6.656371	6.572065	6.570652	5.093046	GlcCer(d15:2(4E,6E)/18:0)	INCHIKEY:GENIVXVVOFRUBC-URFBQCIOSA-N	C 39H 73NO 8	683.5	17.28	0.02
13S-HpOTrE_RT11	7.118299					6.689292												7.750901			7.144615		7.324455		13S-HpOTrE_RT11	INCHIKEY:UKAYSZOBJMGOTG-NVZNDERGSA-N	C 18H 30O 4	310.2	11.96	0.8
3-(3-Hydroxyphenyl)-2-methyllactic acid_RT7							8.644739													8.7791	8.968401		8.898054		3-(3-Hydroxyphenyl)-2-methyllactic acid_RT7	HMDB:HMDB60733	C 10H 12O 4	196.1	7.11	0.17
Lysyl-Glutamate_RT5																	7.125011								Lysyl-Glutamate_RT5	HMDB:HMDB28950	C 11H 20N 3O 5	274.1	16.5	0.47
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT1	9.059732	9.106148	9.314834	9.100433	9.179625		9.353963	9.585311	9.326735	9.47127	9.102737	9.323801	9.114046	9.120316	9.220467	9.260741	9.286646	9.173828	9.670462	9.500802	9.530846	9.388016	9.287281	9.345511	MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT1	HMDB:HMDB11550	C 23H 36O 4	376.3	15.58	0
MLS001074110-01!_RT1		6.334092		6.472427	6.584559			4.892718								6.191007									MLS001074110-01!_RT1	INCHIKEY:VNJHUUNVDMYCRH-UHFFFAOYSA-N	C 21H 29NO 4S	391.2	7.17	0.19
PC(17:1(9Z)/20:4(5Z,8Z,11Z,14Z))_RT2	8.498837					8.852293		8.634543		8.244214											7.580915			8.255561	PC(17:1(9Z)/20:4(5Z,8Z,11Z,14Z))_RT2	INCHIKEY:HQLGKQRQDDOQEJ-QWUAAQRUSA-N	C 45H 80NO 8P	793.6	15.47	0.89
cedr-8-ene_RT15	8.090452																								cedr-8-ene_RT15	INCHIKEY:IRAQOCYXUMOFCW-OSFYFWSMSA-N	C 15H 24	204.2	25.92	0.47
NCGC00384519-01!(2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one_RT8							7.964023																		NCGC00384519-01!(2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one_RT8	INCHIKEY:RVPPNKOUWPOQRX-VAVPTQKHSA-N	C 42H 42O 20	866.2	15.62	0.47
beta-Vatirenene_RT7		7.077518									6.791344														beta-Vatirenene_RT7	HMDB:HMDB59676	C 15H 22	202.2	16.13	0.54
Epiacorone_RT1	8.133139	7.940042	8.18257	7.990164	7.894481	7.523604							8.17163	8.443116		8.05102	8.405391	8.177466		8.508401	8.497347	8.419131	8.356473		Epiacorone_RT1	HMDB:HMDB31348	C 15H 24O 2	236.2	9.84	0.07
SQDG 38:9_RT2	6.535255		6.703983	6.56686	6.681272	6.622125												6.672689							SQDG 38:9_RT2	INCHIKEY:LHBFYTMFAGCFSM-IJFMMDHKSA-N	C 47H 72O 12S	860.5	13.93	0.01
Lauryl sulfate_RT1							6.359394	6.1752			7.164968	7.303479	6.432045	7.303854	7.16088					5.918387			5.584076	7.072838	Lauryl sulfate_RT1	INCHIKEY:MOTZDAYCYVMXPC-UHFFFAOYSA-N	C 12H 26O 4S	266.2	2.8	0.02
Scyphostatin A_RT2								6.783975			7.00384	6.785177										6.574378			Scyphostatin A_RT2	INCHIKEY:CCAHAWZXHIPJRB-NAKAOWIOSA-N	C 31H 45NO 5	511.3	12.85	0.12
3-O-Methylniveusin A_RT1							6.163799	6.079086			6.649004								6.881819			6.875023	6.653762	6.251997	3-O-Methylniveusin A_RT1	HMDB:HMDB39084	C 21H 28O 8	408.2	6.43	0.06
PA(18:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT2	5.957086														4.814533						7.170109				PA(18:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT2	INCHIKEY:NNLLNSBQGHOKHE-DADXQDGISA-N	C 41H 71O 8P	722.5	15.61	0.57
8-Acetoxypinoresinol 4-glucoside	6.774863	7.504017	7.344296	7.596623	7.47582	7.47923	6.1848	6.877071	6.441509	7.394842	7.059798	6.825148	6.578007	7.211776	7.16793	6.961805	7.523963	7.05435	5.654141	6.149482	4.998996	6.86483	6.425273	6.11	8-Acetoxypinoresinol 4-glucoside	HMDB:HMDB33283	C 28H 34O 13	578.2	9.32	0
Pyrohyperforin_RT2		5.918205	5.954787	5.442924	4.839465		6.669645	6.430465	6.511785	6.695836	6.698061	6.561661		5.647062	6.171285	5.799724	5.934788	6.216224	6.714944	5.6901	6.41944	7.035108	6.826949	6.630811	Pyrohyperforin_RT2	HMDB:HMDB35899	C 35H 50O 4	534.4	16.15	0
Pyranochromene_RT3					6.651339										6.857158						6.482169	6.449821			Pyranochromene_RT3	INCHIKEY:KLFQXCVGEVYPOF-PCPPRTPOSA-N	C 19H 20O 7	360.1	9.56	0.72
gamma-Himachalene_RT4															8.004247										gamma-Himachalene_RT4	HMDB:HMDB38168	C 15H 24	204.2	5.51	0.47
N-Tris(hydroxymethyl)methyl-4-aminobutanesulfonic acid_RT1	6.072169	6.355666	6.157414	6.26017	6.410072	6.462857	6.038581	6.127963	5.677766	6.178352	6.330004	6.643807			5.753822	5.887629		6.188046		5.518358	5.601638	5.654373	6.11596	6.487491	N-Tris(hydroxymethyl)methyl-4-aminobutanesulfonic acid_RT1	CASNO:54960-65-5	C 8H 19NO 6S	257.1	10.74	0
15R-PGA2 methyl ester, 15-acetate_RT3	7.273472	7.063386	7.693717	6.577559	7.017175	7.481144	7.21294	8.351514	6.97138	7.170027	6.846976	6.68053			6.074129	7.56238	7.145578	6.964553	7.246603	7.321694	7.168487	6.789727	6.243877	6.741298	15R-PGA2 methyl ester, 15-acetate_RT3	INCHIKEY:KURMKPDMINCWHJ-QPBHISEGSA-N	C 23H 34O 5	390.2	15.26	0
Lucidenic acid M_RT2		6.747281	6.990186		5.936189	5.230355			5.118947	4.748362				6.043338	5.184028	5.361909	6.472497	5.15493							Lucidenic acid M_RT2	HMDB:HMDB35973	C 27H 42O 6	462.3	16.28	0.08
PG 26:5	5.068562	6.154546	5.379976	6.179256	6.502584	6.153318	5.463337		7.247683				6.645773	7.06263	7.126043	6.960994	6.025564	6.087486	5.512552	5.517695	6.477645	6.851155	4.959614		PG 26:5	INCHIKEY:YKKUFICQJREDAV-CKCXFONOSA-N	C 32H 53O 10P	628.3	13.52	0.05
Tetracosatetraenoyl carnitine_RT7	6.918814	7.361497				7.180283	7.679672		7.895669	7.572972			7.66472		7.039061	7.302176				7.358679					Tetracosatetraenoyl carnitine_RT7	HMDB:HMDB60158	C 31H 53NO 4	503.4	15.66	0.61
Montelukast_RT1							6.325686			6.721286	6.783958	6.835938							5.578075			6.153392	6.034716	6.042299	Montelukast_RT1	CASNO:151767-02-1	C 35H 36ClNO 3S	585.2	7.74	0
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium_RT1		5.632386	6.18865	5.699372	6.682454	4.889279		6.096567		6.325765		4.87953		6.161651	6.290897	6.415995	6.458685	6.032682	5.978753	5.626906	6.27599	5.187541			6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium_RT1	HMDB:HMDB33483	C 18H 22NO 2	284.2	7.89	0.29
Piperochromanoic acid_RT2								7.165295										5.596027	4.950203						Piperochromanoic acid_RT2	HMDB:HMDB40634	C 22H 28O 4	356.2	12.97	0.55
2,5-Dihydro-2,4,5-trimethyloxazole_RT2	9.28523	9.380026	9.447941		9.437358	9.241297	9.516287	9.61848		9.673757	9.306396	9.479239	9.399287	9.364974	9.524912	9.368361	9.48865	9.419249	9.733827		9.813724	9.77086		9.483834	2,5-Dihydro-2,4,5-trimethyloxazole_RT2	HMDB:HMDB31199	C 6H 11NO	113.1	7.13	0.94
24,25-Epoxycholesterol_RT2	6.669371	6.776383		6.457857	6.6953	6.911155	6.635368	7.520504					5.085576	6.568481	6.244686	6.836112						6.559149	6.61252		24,25-Epoxycholesterol_RT2	CASNO:72542-49-5	C 27H 44O 2	400.3	15.31	0.15
Cluster of PS(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	7.767746	5.833164	7.432228	5.47864	6.57674		6.882524	5.563658					7.621439	8.037219	7.361373	8.035009	7.743001		7.655838	7.431412	7.505093	7.418653	6.659497	6.120716	Cluster of PS(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:MUZCZBHSMGVMMH-JIHIPKGJSA-N	C 48H 80NO 10P	861.6	14.49	0.02
PS(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	7.767746		7.430838				6.845342						7.621439	7.854443	7.344472	8.032468	7.743001		7.58689	7.395413	7.505093	7.336525			PS(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:MUZCZBHSMGVMMH-JIHIPKGJSA-N	C 48H 80NO 10P	861.6	14.49	0.01
PS(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))_RT1		5.833164	4.936602	5.47864	6.57674		5.796616	5.563658						7.573167	5.943075	5.801095			6.822561	6.332033		6.654947	6.659497	6.120716	PS(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))_RT1	INCHIKEY:ILDSWSIENQGGIV-SLBKJFRISA-N	C 48H 80NO 10P	861.6	14.24	0.22
Amaronol A_RT1	8.643634	8.388338	8.404283	8.908219	8.511795	7.301218	6.924775	7.696239	7.359864	6.179712	6.694682	8.432915	8.146287	6.744763	7.468364	7.069673	7.156171	7.017274	6.466238	6.045534	6.840559			4.612994	Amaronol A_RT1	INCHIKEY:KZFYMOSMINTUQG-UHFFFAOYSA-N	C 15H 12O 8	320.1	7.62	0
PC(14:1(9Z)/18:1(11Z))_RT2			7.102403			6.618082																			PC(14:1(9Z)/18:1(11Z))_RT2	HMDB:HMDB07905	C 40H 76NO 8P	729.5	15.24	0.53
27-nor-22R-hydroxy-5alpha-cholestan-3,6-dione_RT1														5.406505	5.299383	6.005666	6.406736	6.766547		4.966219	5.709509				27-nor-22R-hydroxy-5alpha-cholestan-3,6-dione_RT1	INCHIKEY:XZSOHMWSWMSLPQ-GPYRGFSRSA-N	C 26H 42O 3	402.3	14.4	0
Tricycloekasantalol_RT5													8.055148												Tricycloekasantalol_RT5	HMDB:HMDB39339	C 12H 20O	180.2	24.37	0.47
2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside								6.907091		7.33205										6.958138			6.912258	6.794981	2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside	INCHIKEY:HNRQFWQDRYQVNP-QTOWGEKLSA-N	C 26H 30O 9	486.2	7.4	0.6
7-Hexyl-2-oxepanone_RT2								9.503197	9.300005										9.616383						7-Hexyl-2-oxepanone_RT2	HMDB:HMDB38895	C 12H 22O 2	198.2	5.42	0.22
L-Isoleucine, N-pivaloyl_RT4							7.046211						6.758335				7.121384				7.404883				L-Isoleucine, N-pivaloyl_RT4	CASNO:32909-51-6	C 11H 21NO 3	215.2	11.11	0.72
Asn-Ser-Arg_RT2	6.881149	6.613413	6.665783	6.627032	6.648179	6.484191	5.090035	5.001269					6.409788	6.384044	6.83195	6.30742	6.300972	6.487202	4.994703	5.091568	5.902221		5.660936		Asn-Ser-Arg_RT2	INCHIKEY:OOXUBGLNDRGOKT-UHFFFAOYSA-N	C 13H 25N 7O 6	375.2	7.54	0
PC 36:5_RT2																							8.7199	8.122199	PC 36:5_RT2	INCHIKEY:RJZVTWURGXSZIZ-QZBGZEQBNA-N	C 44H 78NO 8P	779.5	14.87	0.08
14-HpODE_RT1	7.861332		7.479704											8.944374											14-HpODE_RT1	INCHIKEY:UNIRNFOYQCHZDZ-QWPOMPHKSA-N	C 18H 32O 4	312.2	7.44	0.45
3,4-Dihydroxyrottlerin_RT3							7.049605	6.966012	6.724405	6.771399	6.714656	6.561521		6.333223	5.367443	5.82527	4.812057	4.439392	6.785417	7.06092	6.960794	7.281683	6.75623	6.772438	3,4-Dihydroxyrottlerin_RT3	INCHIKEY:LXWIYZXWHIMUOX-SOFGYWHQSA-N	C 30H 28O 10	548.2	11.67	0
N-Dodecanoyl-DL-homoserine lactone_RT5		8.556319	7.283376					7.051109		7.187259													7.268214		N-Dodecanoyl-DL-homoserine lactone_RT5	CASNO:18627-38-8	C 16H 29NO 3	283.2	16.05	0.2
3-Decenoic acid_RT8												8.266549													3-Decenoic acid_RT8	HMDB:HMDB31002	C 10H 18O 2	170.1	16.15	0.47
Disperse Blue 1_RT1							5.314675	6.804118		6.570409		5.620115								5.051478	5.474074	5.786107	6.187077		Disperse Blue 1_RT1	CASNO:2475-45-8	C 14H 12N 4O 2	268.1	2.86	0.19
beta1-Tomatidine_RT3										6.610919					6.476847										beta1-Tomatidine_RT3	HMDB:HMDB29343	C 45H 75NO 17	901.5	11.25	0.55
4-keto palmitic acid_RT7										7.426229															4-keto palmitic acid_RT7	INCHIKEY:DRZROXXGLBIKCO-UHFFFAOYSA-N	C 16H 30O 3	270.2	15.29	0.47
Cer 36:4	6.546853			7.083004						6.500003				7.042563	7.761014		5.46647	7.016955	6.522804		6.14992				Cer 36:4	INCHIKEY:ACMYIXBSMCCCOH-WKWXEGDSNA-N	C 36H 65NO 3	559.5	15.81	0.49
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one_RT3			4.531114		5.672108		6.543024	6.259433	6.635496	6.542271		6.65359			4.536176	4.960845		5.176387	6.801301	5.781331	6.03944	6.371831	6.292431	6.370759	(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one_RT3	HMDB:HMDB37380	C 28H 42O 2	410.3	13.13	0
2R-HpOTrE_RT8	7.603527	6.786273	7.017478	8.055571	6.9561	7.065857	7.644513	7.144031	7.259336	7.082548	6.708263	6.751856	7.240679	7.205049	7.674444	7.215232	6.895236			7.104464		6.622775	7.023041	6.72876	2R-HpOTrE_RT8	INCHIKEY:JFASLUAXMZUDIC-HWVTWIRUSA-N	C 18H 30O 5	326.2	10.7	0.12
7-Chloro-6-demethylcepharadione B	6.510984	6.362656	6.444016	6.878825	6.585198	5.824389							6.414341	6.845171	6.988187	5.556635	4.601849	5.257371		4.845709					7-Chloro-6-demethylcepharadione B	HMDB:HMDB39757	C 18H 12ClNO 4	341	10.96	0
Naringenin 5,7-dimethyl ether 4'-O-xylosyl-(1->4)-arabinoside	6.871544	7.174679	7.298768	7.076044	6.958016	6.564671							7.097135	6.709658	7.731513	6.505887	6.613611	6.413023							Naringenin 5,7-dimethyl ether 4'-O-xylosyl-(1->4)-arabinoside	INCHIKEY:SVNWACIHAFUKAJ-UHFFFAOYSA-N	C 27H 32O 13	564.2	8.94	0
DG(16:1(9Z)/0:0/16:1(9Z)) (d5)	6.72385	6.64397	7.26024	5.800775	6.820274	7.144799	5.362761	6.2717	6.623625				6.835289	7.367778	6.995836	7.354437	7.248258	6.921932							DG(16:1(9Z)/0:0/16:1(9Z)) (d5)	INCHIKEY:UUCZIVACHUFMPO-SFPQDCRISA-N	C 35H 64O 5	569.5	15.9	0
GalCer(d18:1/16:0)							6.829513	5.352545	6.82742	6.282331					4.83575						6.301285	4.67753		7.00298	GalCer(d18:1/16:0)	INCHIKEY:VJLLLMIZEJJZTE-CSYDNKSLSA-N	C 40H 77NO 8	699.6	15.69	0.1
PI(P-16:0/16:1(9Z))	7.294767	7.840881	7.475561	7.743843	7.83115	7.572659	6.285679	6.168179					7.570999	7.878425	7.636391	7.79492	7.113594	7.683593	7.089461	6.799184	6.978438	6.912423	6.415796	6.226051	PI(P-16:0/16:1(9Z))	INCHIKEY:YFHCGWCCNIUWKQ-MQJZRJTOSA-N	C 41H 77O 12P	792.5	14	0
Icaritin 3-rhamnoside_RT1										6.918174					6.689847					6.665357					Icaritin 3-rhamnoside_RT1	INCHIKEY:MDKYYFBRCUVEAN-YXGZRXAKSA-N	C 27H 32O 11	532.2	8.94	0.64
Ginkgolide C_RT3								7.16931											7.328419	7.150417					Ginkgolide C_RT3	HMDB:HMDB36860	C 20H 24O 11	440.1	7.35	0.08
PA(P-16:0/22:4(7Z,10Z,13Z,16Z))								6.526435					6.131374						6.656593	6.793145	6.409864	6.48781	6.477787	6.362387	PA(P-16:0/22:4(7Z,10Z,13Z,16Z))	INCHIKEY:NTPPEWHWKGHLLH-AONUQETFSA-N	C 41H 73O 7P	708.5	14.57	0
NCGC00381255-01!8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid_RT3	8.352089	7.55768	7.94559	7.223563	7.383004	7.364524		7.770987	7.970723	7.912153	8.005709		7.135079	7.288604	8.299175	8.391891	8.063347	7.265831	6.625727	7.725771		7.659973	7.496106	7.909097	NCGC00381255-01!8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid_RT3	INCHIKEY:QSAIBULZNVPLAJ-UHFFFAOYSA-N	C 12H 20O 5	244.1	11.14	0.53
Glabrin C_RT2	6.252945	5.891633	6.633795	6.320428	5.585348								6.687844	6.828554	6.704412	6.022642	4.193738	5.632322		4.394326					Glabrin C_RT2	HMDB:HMDB33612	C 41H 64N 8O 9	812.5	19.73	0
Gln-Leu-Lys_RT1	6.804224			6.813493	6.986727					7.290974				6.867769	7.039709			6.874791	6.868637		7.024535				Gln-Leu-Lys_RT1	INCHIKEY:IULKWYSYZSURJK-UHFFFAOYSA-N	C 17H 33N 5O 5	387.2	7.29	0.6
3-Hydroxy-4-methoxymandelate_RT6		6.104113	4.488424	5.765209	5.359377	5.196111	6.221344	4.786785	6.311466	5.938602			5.737271	6.642089	6.503011	5.92103	6.274587	6.692248	6.246227	5.798377	5.2533	4.833682			3-Hydroxy-4-methoxymandelate_RT6	HMDB:HMDB29170	C 9H 10O 5	198.1	9.08	0.02
Gln-Phe-Lys_RT3	7.250352	7.485956	7.277373	7.226358	7.452684	7.388883	6.431571	6.641575	6.25732	6.62906	6.96142	6.804146	6.534797	6.810673	6.734881	7.252243	7.180609	6.877326	6.950561	6.649331	6.649091	6.814166	6.527167	6.706288	Gln-Phe-Lys_RT3	INCHIKEY:JUUNNOLZGVYCJT-UHFFFAOYSA-N	C 20H 31N 5O 5	421.2	10.49	0
Dibutyl malate_RT2							7.428785	7.336914												7.394358	7.367052	6.723616			Dibutyl malate_RT2	HMDB:HMDB31696	C 12H 22O 5	246.1	15.82	0.03
4-Fluoro-2',4',6'-trimethoxychalcone_RT1	7.344202	7.1839	7.293665	6.854232	7.192078	7.155606	7.158083	6.946022	6.976389	7.22615	6.925607	7.325233	7.141894	7.431831	7.341339	6.954404	7.237648	7.11616	6.595457	6.840189	6.916087	7.271444	7.132974	7.070652	4-Fluoro-2',4',6'-trimethoxychalcone_RT1	CASNO:720676-12-0	C 18H 17FO 4	316.1	1.73	0.02
Acarbose	6.087409	5.630385	5.735836	5.812626	6.228209	6.320355		5.175201	5.428251					6.385871	6.508337	6.405982	6.390167	6.297218	5.478035	5.875254	5.079128		6.211027	4.725953	Acarbose	CASNO:56180-94-0	C 25H 43NO 18	645.2	10.93	0.02
10,11-dihydro-leukotriene B4_RT4																	6.528309								10,11-dihydro-leukotriene B4_RT4	HMDB:HMDB12504	C 20H 34O 4	338.2	11.89	0.47
Ergoloid mesylate_RT2	7.036156			6.844341		6.98112						7.461745		6.701723	6.744414						6.878356				Ergoloid mesylate_RT2	HMDB:HMDB15183	C 30H 41N 5O 8S	631.3	10.08	0.65
PC(14:1(9Z)/17:1(9Z))_RT4										7.886085		7.680654													PC(14:1(9Z)/17:1(9Z))_RT4	INCHIKEY:FDLDWJCPBNQVRB-YAXMXBBOSA-N	C 39H 74NO 8P	715.5	16.14	0.02
Cadralazine_RT1	7.038848	6.746568	8.436446	8.071174	6.71966	8.544869	6.734037	6.264477	6.353107	6.966419	5.365547	6.631172	6.839056	6.629391	6.460395	9.057268	8.588379	7.346804	6.83858	6.630247	6.730277	5.121028	6.512569	4.729715	Cadralazine_RT1	HMDB:HMDB41845	C 12H 21N 5O 3	283.2	3	0
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT2							8.480413	8.711518														8.500257			2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT2	HMDB:HMDB32422	C 10H 15NO 2S	213.1	11.17	0.08
NCGC00347666-02!2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde_RT3	6.335179	5.840347	5.541371	5.151142	5.556902	5.387116	5.181715						5.068302	5.868212	5.620939	6.375325	6.589839	6.068839	5.241554	4.572963		5.474431	4.882595		NCGC00347666-02!2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde_RT3	INCHIKEY:AQCKKGIVKOHRLM-HBFAXEOFSA-N	C 23H 30O 4	370.2	11.34	0
Maslinic acid_RT4		7.269986	5.211955	6.325988	6.751771		7.857965	7.810584	7.351151	7.14076	7.241781	7.115438	7.077343	6.956509		6.745985	7.587314	7.637725	6.98591	8.069217	7.861656	7.652176	7.551804	7.433657	Maslinic acid_RT4	CASNO:4373-41-5	C 30H 48O 4	472.4	15.43	0.03
Longistylin C	7.01443	6.891126	6.96007	7.108884	7.195753	6.95618	6.932307	6.828091	7.023839	7.131446	7.116073	7.289427			7.02352	6.983228	7.248182	7.259564	7.120215	6.936088	6.990085	7.372713	7.178144	7.11154	Longistylin C	HMDB:HMDB38544	C 20H 22O	278.2	7.04	0.01
Quinalphos_RT8		7.720484		7.587648															7.882987	7.884123					Quinalphos_RT8	CASNO:13593-03-8	C 12H 15N 2O 3PS	298.1	23.7	0.09
Harderoporphyrin_RT2					7.227469										6.899576										Harderoporphyrin_RT2	HMDB:HMDB00683	C 35H 36N 4O 6	608.3	9.75	0.54
Gly-Gly-Arg_RT3		6.651935	7.128325	6.52624	7.179677	5.987522		7.258464	7.498408		6.832787	7.018211	5.013359		5.581133	6.990926	6.84939	6.708903		6.846197	7.021236	6.480247			Gly-Gly-Arg_RT3	INCHIKEY:HQRHFUYMGCHHJS-UHFFFAOYSA-N	C 10H 20N 6O 4	288.2	15.64	0.47
Myristoylglycine_RT4		6.927077							7.204953				7.333249						6.544949		7.242912		6.81464		Myristoylglycine_RT4	HMDB:HMDB13250	C 16H 31NO 3	285.2	10.91	0.75
N-acetyl-LTE4_RT7	7.104599		6.912875	7.111723										7.295397		7.382885	7.252343								N-acetyl-LTE4_RT7	INCHIKEY:BGGYAYMMFYBWEX-HXDOPMNESA-N	C 25H 39NO 6S	481.2	14.29	0.22
(20S)-3beta-Hydroxychola-5,16-dien-24-oic Acid_RT4		6.816186	7.018845	6.658709		6.919721	7.0956	6.495808	7.446084				7.462961	6.664089	6.771901	7.403246			6.928542	6.911289	7.259125		4.919714		(20S)-3beta-Hydroxychola-5,16-dien-24-oic Acid_RT4	INCHIKEY:DEQAPBOSYFPJKQ-GJOWKPHHSA-N	C 24H 36O 3	372.3	15.07	0.02
20-HETE-EA_RT3	7.930089	7.999094	7.97598	7.963409	8.055166	7.943015	8.257244	8.304649	8.237296	8.401488	7.717074	8.215856	8.271827	8.072542	8.149733	7.98807	8.005722	8.137981	8.281704	8.014088	8.224793	8.362957	8.127195	7.979272	20-HETE-EA_RT3	INCHIKEY:QRMZDMUHHZLRMH-DTLRTWKJSA-N	C 22H 37NO 3	363.3	16.16	0.35
Anthriscinol_RT2							7.697775	7.870132	7.716311	7.8778	7.882671	7.725745							7.635737	7.751914	7.731969		7.650961	7.337079	Anthriscinol_RT2	HMDB:HMDB41461	C 11H 12O 4	208.1	7.31	0
DG 41:11_RT1					7.307723																				DG 41:11_RT1	INCHIKEY:YMKFZJPVROQOGL-TVRUBIRDNA-N	C 44H 64O 5	672.5	13.75	0.47
lysoDGTS 25:6_RT1												5.679323										5.356296	6.652483		lysoDGTS 25:6_RT1	INCHIKEY:IFBHJTLPKFMILJ-RGHYWGQLNA-N	C 35H 57NO 6	587.4	11.21	0.26
O-adipoylcarnitine_RT1	4.298297	6.484666	5.282364				5.472378	6.249465		5.141993	5.555488	5.110929	6.574331	6.397782	6.09868	5.440979	6.703806	6.307456	5.664909	5.960682	6.443675	6.525292	6.409128	6.525587	O-adipoylcarnitine_RT1	INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N	C 13H 23NO 6	289.2	8.04	0
Palodulcin B		7.050226		6.877265	6.804501	6.642693	6.197464	5.710031	6.228696	6.800256	6.82097	6.820149	6.773757		7.412764		6.45168		5.636143	6.741496	5.657062	6.515165	5.715046		Palodulcin B	INCHIKEY:LCNHZAAYBQWOCS-HQWCMODGSA-N	C 21H 22O 10	434.1	7.44	0.3
1(3)-glyceryl-PGH2_RT1			7.109977							5.808104		5.322334	7.651503	7.2568	7.210742			6.197081		6.517033	6.923888	6.517451	6.109245	5.460336	1(3)-glyceryl-PGH2_RT1	INCHIKEY:ITTYJJFCGKAYRE-OMVDPNNKSA-N	C 23H 38O 7	426.3	9.85	0.01
3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT2				7.275397			4.785881	5.089378	5.120162					7.057156	6.889206										3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT2	HMDB:HMDB39307	C 19H 20O 12	440.1	6.78	0.13
13-Hydroxymarasmene_RT2			8.96902					9.092806		9.123398	8.764437	8.934107		8.794708							9.192745	9.140975	9.087557	8.986846	13-Hydroxymarasmene_RT2	HMDB:HMDB36037	C 15H 22O 3	250.2	5.97	0.07
Ser-Val-Arg_RT2	7.585319	7.893148	6.518563	7.238542	7.499183	7.385256	7.189143	6.857322	6.879	6.581255	5.654408	6.020042	7.17908	7.470694	7.592993	7.579395	7.711853	7.638661	7.251041	6.899176	7.364151	7.111975	6.88858	6.869674	Ser-Val-Arg_RT2	INCHIKEY:IAOHCSQDQDWRQU-UHFFFAOYSA-N	C 14H 28N 6O 5	360.2	10.83	0
MG 21:0																			5.134209	5.315109		6.177319	4.593146	4.91519	MG 21:0	INCHIKEY:SMUXPRLRWPVDDT-QWVACARCNA-N	C 24H 48O 4	400.4	14.04	0.02
Glycinoeclepin C_RT2									7.035945								6.30361								Glycinoeclepin C_RT2	HMDB:HMDB37036	C 29H 38O 8	514.3	13.84	0.51
PG(18:4(6Z,9Z,12Z,15Z)/17:0)_RT2															6.970084										PG(18:4(6Z,9Z,12Z,15Z)/17:0)_RT2	INCHIKEY:HKEXEIZMNREYLD-VOHGRDSWSA-N	C 41H 73O 10P	756.5	14.55	0.47
Prunin 4'',6''-di-O-gallate	6.656688	6.462637	6.248155	6.420382										6.421571	6.030735	6.28712		6.447608							Prunin 4'',6''-di-O-gallate	HMDB:HMDB33652	C 35H 30O 18	738.1	8.35	0.01
Glyceryl lactooleate	7.220513	6.913797	7.444591	7.11028	7.551338	7.806823			5.88091					7.178755		7.457611	7.288238	7.245334	4.93991	5.848131					Glyceryl lactooleate	INCHIKEY:KOLAFJFESDNVMY-KHPPLWFESA-N	C 24H 44O 6	428.3	15.76	0
Cyclopentasiloxane, decamethyl-_RT4	9.60171	9.722977	9.76537		9.723318			9.920077		9.957045	9.470732			9.399098	9.603492		9.868992	9.799205			9.86565		9.767463	9.740794	Cyclopentasiloxane, decamethyl-_RT4	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	3.81	0.89
PI(17:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT3				7.481561			7.958056			7.776217			7.669565				6.856342		7.20177	7.662509	7.777397		6.982773	7.24322	PI(17:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT3	INCHIKEY:VEVMKGAHUWKJAB-HOQPXKIGSA-N	C 46H 77O 13P	868.5	12.84	0.47
Epicatechin 5,7,3'-trimethyl ether_RT3	7.490003	7.548194	7.463037	7.488178	7.223532	6.994974	6.929748	7.0494	6.941621	7.061865	6.966327	7.077527	7.154374	7.367472	7.521952	6.954076	6.849143	6.69878	7.074649	7.046131	7.664951	7.010813	7.61929	7.098366	Epicatechin 5,7,3'-trimethyl ether_RT3	INCHIKEY:IJCWCJRLHJAVFD-RDTXWAMCSA-N	C 18H 20O 6	332.1	9.23	0.03
MG(18:1(11Z)/0:0/0:0)_RT1					7.327326						6.631985	6.684929			7.916562						7.39762			6.749464	MG(18:1(11Z)/0:0/0:0)_RT1	HMDB:HMDB11566	C 21H 40O 4	356.3	12.66	0.77
1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT3					6.547639						7.039096			6.621579	6.680179		6.331988	6.495005	7.106434			6.849502			1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT3	INCHIKEY:KVRQQFBSAHPTAB-CQUMXOOTSA-N	C 11H 18O 9	294.1	7.18	0.83
1-(Methylthio)-1-hexanethiol_RT7	8.740938	8.729033	8.859369	8.942004	8.899538	8.618337	8.741444	8.65863	8.591928	8.684858	8.46742	8.528213	9.100118	9.055653		8.732882	8.727637	8.716534	8.885012	8.834347	8.824314	8.829454	8.422078	8.69421	1-(Methylthio)-1-hexanethiol_RT7	HMDB:HMDB39783	C 7H 16S 2	164.1	19.49	0.79
Kuwanon Y_RT1											6.396049			6.124948	6.353937			6.151543	6.501062				5.590904	5.05223	Kuwanon Y_RT1	HMDB:HMDB33296	C 34H 30O 9	582.2	8.19	0.55
Cyclopentasiloxane, decamethyl-_RT6		9.732797			9.753874																9.843903				Cyclopentasiloxane, decamethyl-_RT6	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	22.76	0.66
(22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol_RT9																				6.866928	7.023625				(22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol_RT9	INCHIKEY:UBJWUTCRXGEEAN-OPPMWEQISA-N	C 27H 42O 3	414.3	19.08	0.02
Methylmalonylcarnitine_RT2	5.229131		5.006041	6.030881	6.611119		4.801247	4.458953		4.409789			5.525126	6.056077	6.443265		5.504741	6.001345	6.14084	5.74846	6.278093	4.274179			Methylmalonylcarnitine_RT2	HMDB:HMDB13133	C 11H 19NO 6	261.1	9.98	0.01
PE(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))_RT2				7.307778										7.352285	7.20703	5.214124									PE(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))_RT2	HMDB:HMDB09565	C 47H 82NO 8P	819.6	16.84	0.1
5-Oxo-ETE-d7_RT3	8.03239	7.823349	7.95936	7.632175	7.85526	7.80505	8.036314	8.068397	7.945537	8.061853	7.842421	7.910516	7.554798	7.617974	7.669995	7.962245	8.135411		8.016598	8.01504	7.993934	8.060957	8.01784	7.99319	5-Oxo-ETE-d7_RT3	INCHIKEY:MEASLHGILYBXFO-BWRCDNCFSA-N	C 20H 30O 3	325.3	15.41	0.12
Validamycin A_RT1			6.571379	6.131801		6.194297				5.911464	5.301362				6.440786		4.965683	4.770903	6.694	5.992181	4.456078	5.202637			Validamycin A_RT1	HMDB:HMDB36592	C 20H 35NO 13	497.2	5.89	0.58
Cluster of 1-(4-Methoxyphenyl)-2-nitroethylene	8.771391	8.577217	8.417095	8.638008	8.93864	8.472053	8.285476	9.06686	8.446394	8.561958	8.012368	8.351556	8.931588	8.464087	8.461628	8.86868	8.904687	8.997725	8.379786	8.801186	8.510462	9.155272	9.020929	8.045468	Cluster of 1-(4-Methoxyphenyl)-2-nitroethylene	HMDB:HMDB32595	C 9H 9NO 3	179.1	1.18	0.54
1-(4-Methoxyphenyl)-2-nitroethylene	8.771391	8.57695	8.417095	8.638008	8.93864	8.47181	8.285476	9.06686	8.446394	8.561958	8.012368	8.351556	8.931588	8.464087	8.461628	8.86868	8.904687	8.997725	8.379786	8.801186	8.510462	9.155272	9.020929	8.045468	1-(4-Methoxyphenyl)-2-nitroethylene	HMDB:HMDB32595	C 9H 9NO 3	179.1	1.18	0.54
Cyclamic acid	6.778463	5.366493	6.953801	6.8516	4.803046	5.218483							7.147449	6.063113	6.790329										Cyclamic acid	HMDB:HMDB31340	C 6H 13NO 3S	179.1	1.17	0
Linoleamide_RT1		7.372117		6.683719	6.971989										7.035806		7.465027							7.868715	Linoleamide_RT1	INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N	C 18H 33NO	279.3	15.8	0.8
PA(10:0/10:0)_RT1																					6.928575	5.504965			PA(10:0/10:0)_RT1	INCHIKEY:PHQFPHNJHDEXLJ-OAQYLSRUSA-N	C 23H 45O 8P	480.3	11.48	0.5
NCGC00380457-01!							5.554133	5.669284					6.911504		6.408786				4.995444	4.183006				4.959359	NCGC00380457-01!	INCHIKEY:SOOVMLNBEBDSMV-UHFFFAOYSA-N	C 36H 60O 11	668.4	15.09	0.06
8,9-dihydroxy-5,11,14-eicosatrienoic acid_RT6			6.346408												6.374866						7.587041				8,9-dihydroxy-5,11,14-eicosatrienoic acid_RT6	INCHIKEY:DCJBINATHQHPKO-QPZDSRGTSA-N	C 20H 34O 4	338.2	14.73	0.54
N-(-)-Jasmonoyl-(S)-methionine	5.550529	6.112697	5.908005	5.800668	6.360543	5.634757																			N-(-)-Jasmonoyl-(S)-methionine	CASNO:178264-18-1	C 17H 27NO 4S	341.2	5.88	0
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid_RT1			7.073293	5.966411	6.200292			7.810343		7.436947				6.961442	6.994239		5.949145	5.837945	7.490651	7.298196	7.681478	7.518039	7.44075		beta-D-Glucopyranosyl-11-hydroxyjasmonic acid_RT1	HMDB:HMDB39964	C 18H 28O 9	388.2	6.54	0.32
Leiocarpin_RT3									6.819712	7.073527	6.896992								6.96159	7.101651	7.082247	7.02412			Leiocarpin_RT3	INCHIKEY:PAAJONLTKBLVPE-UHFFFAOYSA-N	C 21H 18O 5	350.1	11.46	0.01
3-oxo-eicosanoic acid_RT5	6.716744	6.596904	6.946229	6.343867	7.051913	6.973391	6.59775	6.641293	6.782663	6.744664	5.568137	6.632352	6.595065	7.057786	6.998644	6.750842	6.878339	6.506124	6.70677	7.190072	7.206457	6.840457	6.83812	6.969316	3-oxo-eicosanoic acid_RT5	INCHIKEY:MZPZMTFDSVTILM-UHFFFAOYSA-N	C 20H 38O 3	326.3	16.86	0.29
Phytosphingosine_RT1						6.662403									7.290084										Phytosphingosine_RT1	CASNO:554-62-1	C 18H 39NO 3	317.3	9.85	0.52
PE(20:0/18:3(6Z,9Z,12Z))_RT1	7.922949	7.922957	8.110048	8.604803	7.873898	7.869502		7.413591	7.142679	7.340274				8.551152	8.390917	7.973157	7.868763	7.229711	7.785549	7.9604	7.636361	7.889772			PE(20:0/18:3(6Z,9Z,12Z))_RT1	HMDB:HMDB09226	C 43H 80NO 8P	769.6	16.39	0.06
G1Cer 30:3_RT4											6.817819										6.613654				G1Cer 30:3_RT4	INCHIKEY:YJCRHORTUPHXHN-HUWATAKONA-N	C 36H 65NO 8	639.5	12.81	0.55
3,5,9-Trihydroxyergost-7-en-6-one_RT5			6.816004																						3,5,9-Trihydroxyergost-7-en-6-one_RT5	HMDB:HMDB32875	C 28H 46O 4	446.3	19.47	0.47
2''-O-Feruloylorientin																		6.510542							2''-O-Feruloylorientin	INCHIKEY:DLYIGTJKJDNXEZ-IELLZICOSA-N	C 31H 28O 14	624.1	8.01	0.47
11-oxo-dodecanoic acid_RT6			6.655691	7.953801			8.151696		7.380857	7.849247		7.812136					7.441182					8.149644			11-oxo-dodecanoic acid_RT6	INCHIKEY:OTELGGYNGCBJGP-UHFFFAOYSA-N	C 12H 22O 3	214.2	15.51	0.49
15R-PGA2_RT1						8.86432	9.038274	9.165249		9.15139		8.989436	9.028018	8.864945		8.907543	9.05055	8.957814	9.273198	9.224323	9.220263	9.180049	9.10602		15R-PGA2_RT1	INCHIKEY:MYHXHCUNDDAEOZ-USRHFZIESA-N	C 20H 30O 4	334.2	9.61	0.06
1-Hydroxy-Benzotriazol_RT6					9.316745	8.949253	8.993677			8.965282	8.716206		9.330601	9.338614	9.413774		8.986446	8.969482		9.154442	8.884175		8.643087		1-Hydroxy-Benzotriazol_RT6	INCHIKEY:ASOKPJOREAFHNY-UHFFFAOYSA-N	C 6H 5N 3O	135	18.71	0.04
MLS001140677-01!_RT4	6.357239						6.832605	6.881642	6.773569	6.678527	6.873035	7.161606		6.117965			5.474987						6.447622		MLS001140677-01!_RT4	INCHIKEY:ZXKWIJYSLSNFLY-VEPNZUSMSA-N	C 32H 28N 4O 5	548.2	11.12	0
Lucidenic acid H		7.104827		6.790543		7.255452	5.865382	5.335688		5.461285	5.955219	6.297561	6.60678	6.932718		7.03932	6.830821	6.404369	6.429545	6.331767	6.290697	5.328997	7.019083	5.473244	Lucidenic acid H	HMDB:HMDB35908	C 27H 40O 7	476.3	10.19	0.58
Halopemide_RT7										7.413231															Halopemide_RT7	CASNO:59831-65-1	C 21H 22ClFN 4O 2	416.1	15.6	0.47
1,4,9-Cadinatriene_RT5									6.680346			6.66061		6.474309								7.122892			1,4,9-Cadinatriene_RT5	HMDB:HMDB38125	C 15H 22	202.2	11.87	0.7
2-Hexyldecanoic acid_RT9		8.269925	8.295448	8.293781			8.415825	8.459635				8.283373	8.099655				8.409502	8.400563		8.528834	8.518205	8.492223		8.392698	2-Hexyldecanoic acid_RT9	CASNO:25354-97-6	C 16H 32O 2	256.2	24.59	0.73
4-Hydroxybenzyl isothiocyanate rhamnoside			4.859676		5.060706		6.006532	6.131149		4.926174					4.255169	5.95655			6.805219	6.133068					4-Hydroxybenzyl isothiocyanate rhamnoside	HMDB:HMDB32801	C 14H 17NO 5S	311.1	7.16	0.24
MGDG 41:10_RT1													6.778659												MGDG 41:10_RT1	INCHIKEY:UKGWVMGBNGJJND-WOMNQGPHSA-N	C 50H 76O 10	836.5	13.18	0.47
N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine	5.160501	5.751436	4.870745				6.986529	7.093013	7.329404	6.453711	6.308732	6.341853					4.911812	6.013521	6.366024	6.620511	6.381433	6.304824	6.472724	6.834058	N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine	INCHIKEY:WTGXHHUORCSXNB-DNKZHYAASA-N	C 37H 71NO 6	625.5	16.24	0
Auranetin_RT6														6.58791					6.244436	3.980594					Auranetin_RT6	HMDB:HMDB34278	C 20H 20O 7	372.1	12.88	0.47
DG 37:8_RT4			5.210166		5.072236		6.581311	6.642881					6.788725		4.897032		5.104801	5.27426	7.192792	7.02194	6.955376	7.049119	6.929774	6.832182	DG 37:8_RT4	INCHIKEY:XADIDVBXJORDPA-AZYVKLFANA-N	C 40H 62O 5	622.5	20.04	0
Thr-Lys-Lys_RT3		7.9959		7.698839	8.02192		7.706051	8.095392	7.869521	7.839807				7.90748						7.974618	7.949488				Thr-Lys-Lys_RT3	INCHIKEY:MGJLBZFUXUGMML-UHFFFAOYSA-N	C 16H 33N 5O 5	375.2	15.24	0.27
MLS001148197-01!N6,2'-O-DIBUTYRYLADENOSINE-3',5'-CYCLIC MONOPHOSPHATE SODIUM SALT_RT1	5.889248	6.014295	5.9365		5.968369	6.023414	6.52188	7.541407	6.905267	6.380699	7.127093	6.769409	6.664057	6.196895	7.968317		6.334677	7.90996	7.075165	7.952473	6.666185	6.9527	7.586774	7.10037	MLS001148197-01!N6,2'-O-DIBUTYRYLADENOSINE-3',5'-CYCLIC MONOPHOSPHATE SODIUM SALT_RT1	INCHIKEY:KRBZRVBLIUDQNG-XNERCKBDSA-M	C 18H 23N 5NaO 8P	491.1	1.18	0.11
Sitaxentan	6.126359	6.668799		4.868708	7.110231		7.901491	6.573757	7.645029	7.91421	7.168322	7.984552	6.59532	6.342185	6.367036	7.392656		5.517787		5.372939		7.442008	6.612201	7.225514	Sitaxentan	HMDB:HMDB15629	C 18H 15ClN 2O 6S 2	454	1.47	0.01
Cyclandelate_RT7		7.214694		7.088396	6.920124	7.528956			8.305944		7.532555	7.926978		7.155777	6.970596		7.97452		7.772938				7.582833	7.391133	Cyclandelate_RT7	HMDB:HMDB15586	C 17H 24O 3	276.2	14.31	0.97
7(14)-Bisabolene-2,3,10,11-tetrol_RT2	6.616579	6.977662	6.785751	6.240505	5.447097		7.184464	7.207868	6.922363	6.892144	5.860562	6.95961		6.430487	6.19038	6.386117	6.592469	6.463784	7.139539	6.830657	7.251756	7.22361	6.383	5.7657	7(14)-Bisabolene-2,3,10,11-tetrol_RT2	HMDB:HMDB35918	C 15H 28O 4	272.2	16.09	0.02
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside_RT1	8.475113		8.420216			8.15909	8.245535	8.257826	8.225854										8.55845	8.473907	8.371483	8.356467	8.290372	8.228155	(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside_RT1	HMDB:HMDB37262	C 16H 21NO 10	387.1	1.5	0
11E-Tetradecenal_RT8	7.950093																					8.194891	8.042948		11E-Tetradecenal_RT8	INCHIKEY:SPFYVVCZIOLVOK-ONEGZZNKSA-N	C 14H 26O	210.2	26.55	0.05
N-Tetradecanoyl-DL-homoserine lactone_RT5	8.603436					8.51099		7.863815		8.264425	7.782159						8.465537	8.511061	8.184875	8.074216		8.095155			N-Tetradecanoyl-DL-homoserine lactone_RT5	CASNO:98206-80-5	C 18H 33NO 3	311.2	10.56	0.72
DGTS 26:0_RT3									7.397218									5.673133							DGTS 26:0_RT3	INCHIKEY:AZEIDQQEFYUCOM-UHFFFAOYSA-N	C 36H 69NO 7	627.5	13.49	0.49
Anandamide (18:3, n-3)_RT7		5.976961	6.680368											5.747953	6.261798			7.017386							Anandamide (18:3, n-3)_RT7	INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N	C 20H 35NO 2	321.3	16.38	0.36
PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1				7.075191										6.634241					6.316603	8.408424	8.272193				PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	HMDB:HMDB09573	C 49H 82NO 8P	843.6	15.76	0.01
Deferrioxamine E							6.461961	6.387223	6.36111	5.769439		5.832603							5.297102	5.69916		6.569562	6.220657	5.411464	Deferrioxamine E	INCHIKEY:NHKCCADZVLTPPO-UHFFFAOYSA-N	C 27H 48N 6O 9	600.3	12.98	0
Leptophylloside_RT1								6.722215						7.262965	7.144244					7.658756		7.324194	7.855201		Leptophylloside_RT1	HMDB:HMDB30883	C 20H 24O 10	424.1	7.41	0.17
Methyl jasmonate_RT4								8.5955	8.297032		8.293891	7.173645											8.51386	7.555055	Methyl jasmonate_RT4	CASNO:39924-52-2	C 13H 20O 3	224.1	11.87	0.1
Scytophycin B_RT2																					6.06336	6.086111	6.942966		Scytophycin B_RT2	INCHIKEY:LGYQYCWMQRMLJJ-HICJNCRYSA-N	C 45H 73NO 12	819.5	16.63	0.15
8S-HpETE_RT1	7.182115	7.066975	7.245614	6.983604	7.43405	7.279225	6.141312	6.973989	7.964084	6.885383	5.687845	6.623857	8.061545	7.812504	8.997927	8.896465	8.173953		7.118899	7.376479	7.147014	6.808281	6.918882	6.771512	8S-HpETE_RT1	INCHIKEY:QQUFCXFFOZDXLA-VYOQERLCSA-N	C 20H 32O 4	336.2	8.72	0.28
NCGC00347359-02!2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate_RT2	6.77867		4.488228		6.024073		7.261971	6.548592	7.211277	7.370087	7.285262	7.45762		5.532307	6.610044		4.532993		7.128849		6.995253	6.649866	6.904519	6.988242	NCGC00347359-02!2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate_RT2	INCHIKEY:PQCLZBCFLJVBGA-UHFFFAOYSA-N	C 19H 20O 5	328.1	8.68	0.01
3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT1			6.457817										6.671336		6.989161										3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT1	HMDB:HMDB36404	C 32H 52O 3	484.4	12.26	0.04
4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone_RT1	8.719643	8.711342	9.050568	8.571473	9.059083	8.718578	8.735664	8.863494	8.540818	8.73783	8.369617	8.702074	8.546858	8.483633	8.548575	8.852008	8.676068	8.815006	8.765621	9.163691	8.974351	8.787886	8.779324	8.782835	4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone_RT1	HMDB:HMDB40761	C 20H 24O 3	312.2	10.46	0.11
Marshrin_RT17								6.699096																	Marshrin_RT17	HMDB:HMDB33783	C 15H 14O 6	290.1	20.77	0.47
Neoacrimarine G_RT1	7.120225	6.828616	6.898277	7.288936	6.860641	6.778599	5.087495	5.475744	5.810437	5.645385		5.321841		6.131956	6.000312	6.257916		6.882787		5.622982	6.130822	4.241187			Neoacrimarine G_RT1	HMDB:HMDB31135	C 29H 25NO 8	515.2	1.16	0.01
N-stearoyl GABA_RT1	6.408911	6.459309	6.586552	6.069451	6.2738	6.384673	5.314957	5.18636	6.875458	5.367649			6.629982	7.094166	6.291304	6.78629	7.21599	7.246741	6.066471	6.10944	6.030342	6.114915	6.031102	5.429915	N-stearoyl GABA_RT1	INCHIKEY:CCGXSETVBNBVKJ-UHFFFAOYSA-N	C 22H 43NO 3	369.3	11.29	0
MLS001140509-01!(2R)-2-[[(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-2-phenylacetic acid_RT1	6.239239	6.272511			8.232377	6.572055							5.646053	5.825776			4.845634	6.096479							MLS001140509-01!(2R)-2-[[(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-2-phenylacetic acid_RT1	INCHIKEY:NFDIIJYBVFLLLH-SIKLNZKXSA-N	C 28H 35N 3O 6	509.3	5.78	0.1
4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT2	6.229532	6.44916	6.034304	6.324723	6.012439	6.426354		6.036126	6.49526				5.620876	5.840995		6.377279	5.963543	6.763909						5.864005	4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT2	HMDB:HMDB38779	C 22H 22O 14S	542.1	6.81	0
FA 16:3_RT7									7.747415													8.03443			FA 16:3_RT7	INCHIKEY:HECRUYRQDPYOGL-CQXHLCGLSA-N	C 16H 26O 2	250.2	20.92	0.54
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT11	5.895251	5.519265	5.487411	5.990901	5.066923	5.204518			5.15704	5.537058				5.74732	5.563183	5.874691	6.265302	6.631782	5.651307	5.16047	6.219969	5.951761	5.672964		(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT11	HMDB:HMDB34555	C 31H 50O 2	454.4	20.73	0.05
MGDG 40:9				6.485542	6.352744	6.307637	4.835144	6.445529	5.836952	6.81634						6.740154		6.799805		5.806635	6.358125	5.548154	6.223677	5.778036	MGDG 40:9	INCHIKEY:YHARNXQHEZWADS-VMVMDTNHSA-N	C 49H 76O 10	824.5	16.07	0.1
3-hydroxy-hexadecanoic acid_RT1								6.789563				6.914395					6.203156	5.301199							3-hydroxy-hexadecanoic acid_RT1	INCHIKEY:CBWALJHXHCJYTE-UHFFFAOYSA-N	C 16H 32O 3	272.2	9.21	0.59
n-Butyltriphenylphosphonium cation_RT1	8.02126			7.921532	7.957275		6.516625					6.449592		7.886572	7.955866		8.186427				6.78074				n-Butyltriphenylphosphonium cation_RT1	CASNO:22444-89-9	C 22H 24P	319.2	10.67	0.39
NCGC00381058-01![3-hydroxy-1-[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate			5.463396													4.9219		5.739515		7.475578					NCGC00381058-01![3-hydroxy-1-[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate	INCHIKEY:VVUAHGLHHLVKDR-UHFFFAOYSA-N	C 36H 68O 15	740.5	13.34	0.54
VD 2656_RT1	4.892224				4.78526		7.08741	7.172109	6.723983	7.390558	6.847126	7.020565		4.70944	6.091925		4.962868	5.327492	7.118487	7.092931	6.935849	6.819984	6.980494	6.67696	VD 2656_RT1	INCHIKEY:GLUHCPQTSGFVHZ-FILOKOKSSA-N	C 30H 42O 3S	482.3	10.02	0
6'-Sialyllactose_RT1	6.181244	6.511186	7.008382	7.143471	7.213048	6.280401	6.72363	6.833695	6.688035	6.659159	6.771821	7.304319	7.445739	7.198057	7.524286	7.191512	6.864959	6.729527	7.736408	6.769215	6.774344	7.482321	7.369414	6.923642	6'-Sialyllactose_RT1	HMDB:HMDB06569	C 23H 39NO 19	633.2	7.3	0.2
PS(17:1(9Z)/18:3(6Z,9Z,12Z))				6.336826		6.346231	5.769344	6.627627					6.817299	6.999861		6.514596	6.11353							6.241999	PS(17:1(9Z)/18:3(6Z,9Z,12Z))	INCHIKEY:KWKCYEPOVKMECZ-VHGHWJLNSA-N	C 41H 72NO 10P	769.5	14.8	0.19
SQDG 36:6_RT3	6.282338	6.645673	6.477955	6.266558	6.399386	6.299247								6.336788		5.550567				6.008235	5.97733				SQDG 36:6_RT3	INCHIKEY:WCYYHOGCQFWUEZ-NRRULCBHSA-N	C 45H 74O 12S	838.5	14.44	0
DGTS 26:3_RT1	7.748487		7.348475		7.64222		7.804478										7.633008	7.952243							DGTS 26:3_RT1	INCHIKEY:NDEHDRQCGYLTPH-VYQVMHPBSA-N	C 36H 63NO 7	621.5	10.59	0.29
1-Pyrroline-2-carboxylic acid_RT1	7.952217	7.968829	7.802146	8.054552	7.836454	7.372273	7.968107	7.796919	7.766855	7.917805	7.539187	7.501085	8.09645	7.934666	8.119642	7.788964	4.766835	7.935559	6.39207	7.966372	7.868646	8.061806	7.983639	7.772039	1-Pyrroline-2-carboxylic acid_RT1	HMDB:HMDB06875	C 5H 7NO 2	113	1.25	0.54
Taurolithocholic acid 3-glucuronide	7.187482	6.922909	5.9651	7.086386	6.655435	5.704997							5.544383				4.211038	5.839025							Taurolithocholic acid 3-glucuronide	INCHIKEY:YRKZDONPVFEWNN-HBCPYPPXSA-N	C 32H 53NO 11S	659.3	10.36	0
NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate_RT2	6.729443	6.785229	6.789409	6.567735	6.881171	6.791244								6.972345	6.906337			6.745152							NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate_RT2	INCHIKEY:OBKFQZNNFBXVJH-UHFFFAOYSA-N	C 39H 68N 4O 15	832.5	14.44	0
L-Dopachrome_RT2	6.957474	6.785124	6.882021	6.735072		6.156595								7.035439			6.669308	6.719892							L-Dopachrome_RT2	HMDB:HMDB01430	C 9H 7NO 4	193	2.17	0.02
NCGC00384824-01!methyl 3-hydroxy-2-[[3-hydroxy-2-[[2-[(3-hydroxy-2,4-dimethyltetradecanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]propanoate_RT3																						5.46298	6.618167	5.426489	NCGC00384824-01!methyl 3-hydroxy-2-[[3-hydroxy-2-[[2-[(3-hydroxy-2,4-dimethyltetradecanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]propanoate_RT3	INCHIKEY:AKMKWHBDPUOPSK-UHFFFAOYSA-N	C 29H 55N 3O 8	573.4	12.65	0.02
6,16-dimethyl-octadecanoic acid_RT3		5.518931	7.283424	7.205795				7.34043	7.721505	7.328981		6.101074	7.550655	5.967426		5.306825	7.33373				7.374081				6,16-dimethyl-octadecanoic acid_RT3	INCHIKEY:ZXPKHDXVJALDDO-UHFFFAOYSA-N	C 20H 40O 2	312.3	17.85	0.84
NCGC00180154-02![6-[[1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate_RT2							6.728797	6.78076	6.452013	6.546134	6.764715	6.660272							6.444039	6.714991	6.695327	6.990566	6.535765	6.330184	NCGC00180154-02![6-[[1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate_RT2	INCHIKEY:RTCISXKUWWQSRF-VMPITWQZSA-N	C 31H 40O 16	668.2	11.4	0
28-Homobrassinolide	6.889961	7.322933	7.348053	6.396997	6.290263	6.338042	6.25498	6.404092	6.932503	4.911437			6.01994	6.584984	6.977727	6.837409	7.013644	6.717421	6.351122	5.350647	6.050128	6.030846	6.119087	5.628057	28-Homobrassinolide	HMDB:HMDB30423	C 29H 50O 6	494.4	10.89	0
DGTS 24:0_RT2																							7.188559		DGTS 24:0_RT2	INCHIKEY:GYMAKLLBJRMMAO-UHFFFAOYSA-N	C 34H 65NO 7	599.5	13.77	0.47
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate	5.718127	6.317386	6.523728	6.932926	6.558299		6.56428	5.700619	5.962265	5.764141		5.293667	6.22278		6.171782	5.305387	5.710108	4.978038	6.183521	5.579879					4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate	HMDB:HMDB59977	C 12H 16O 9S	336.1	7.55	0.17
PA(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))_RT2							6.943193	6.753729						5.930901		5.963082	6.154048	4.445866	7.063555	7.328756	7.491109		7.699256	6.585842	PA(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))_RT2	INCHIKEY:AQTVREATJUABJU-IOXPMDAXSA-N	C 39H 67O 8P	694.5	14.5	0.01
lysoPE 15:0_RT2	7.186847	7.139738	7.38572	7.34297		7.045645	8.460555	5.653453	7.80283	8.53586		8.273406	7.482126	7.317072	7.497164	7.603205	6.722457	6.397363	7.901486	8.501961		7.95421	7.90676	8.419022	lysoPE 15:0_RT2	INCHIKEY:FGHPDPYCRTXYNZ-TWYLJJHKNA-N	C 20H 42NO 7P	439.3	11.37	0.84
N1-(2-Hydroxyethyl)flurazepam	4.632957	5.233762			6.227535	5.196574	6.898253	6.915922	7.122187	7.31956	6.973955	7.088542	6.778964	5.275203	6.296315	6.582674	4.196439	5.322774	6.763305	6.831192	6.873421	6.916546	6.912869	6.879045	N1-(2-Hydroxyethyl)flurazepam	HMDB:HMDB60853	C 18H 16ClFN 2O 2	346.1	1.31	0
Cefpirome_RT2								5.159419		6.49299	6.881312	6.711986										6.627978	6.735156	7.059458	Cefpirome_RT2	HMDB:HMDB41852	C 22H 22N 6O 5S 2	514.1	6.27	0
Vicenin 2_RT13																	8.370932								Vicenin 2_RT13	INCHIKEY:FIAAVMJLAGNUKW-PSCXIDSDSA-N	C 27H 30O 15	594.2	15.94	0.47
MLS001146891-01!113-52-0_RT1	7.268337	6.948731	7.077725	7.407062	6.949981	7.10897	5.587322	5.771886	6.104753	6.673148	6.556005	7.004456	5.365289	6.511996	5.793071	7.243136	7.32093	7.347152	5.962956	6.547494	6.620315	5.583047	5.542924	5.837357	MLS001146891-01!113-52-0_RT1	INCHIKEY:XZZXIYZZBJDEEP-UHFFFAOYSA-N	C 19H 25ClN 2	316.2	10.56	0
Ethyl aconitate_RT2							7.288155			7.305866	6.780643		7.013034	7.809754										7.124541	Ethyl aconitate_RT2	HMDB:HMDB40275	C 8H 10O 6	202	7.48	0.31
5'-Hydroxymethyl meloxicam_RT2	6.98816	7.248827	6.87123	6.790939	7.043673	6.8282	7.180732	7.162448	7.172222	7.372249		6.590284	7.062314	6.666246		6.919291	6.811562	7.18918	7.031143	6.899257					5'-Hydroxymethyl meloxicam_RT2	HMDB:HMDB60780	C 14H 13N 3O 5S 2	367	15.55	0.06
Alantolactone_RT4	7.410803		7.467731	8.116711	7.314615	7.871038	7.58388	7.600693	7.564456	6.492457	7.608332	7.577451	7.771309	7.523663	7.341709	7.3462	7.77876	7.840208	7.870702	7.446891	6.783811	7.405746	7.681607	7.571973	Alantolactone_RT4	HMDB:HMDB35906	C 15H 20O 2	232.1	10.56	0.51
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine_RT3							6.545527				6.394494							6.195996				6.423106	6.27316		N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine_RT3	HMDB:HMDB40912	C 16H 18N 6O 5	374.1	8.86	0.45
Allysine_RT4	7.923555																								Allysine_RT4	HMDB:HMDB01263	C 6H 11NO 3	145.1	8.93	0.47
Netilmicin	6.485175	6.534539	6.525596	6.562569	6.867044	6.43807	6.619894	6.74284	6.739059	7.088508	6.373201	6.889975	6.791947	7.095434		6.748085	7.08361	6.958968	6.785545	6.564137	6.583795	6.651767	6.835238	6.547198	Netilmicin	HMDB:HMDB15090	C 21H 41N 5O 7	475.3	7.67	0.69
DG 35:6_RT2																				7.695164	7.631004	7.142387			DG 35:6_RT2	INCHIKEY:PLMVNVYHDYKDSE-VCBWRWKINA-N	C 38H 62O 5	598.5	16.19	0.02
Elaterinide	6.88726	6.915393	6.505156	6.440082		6.786552	6.869657	6.282459	6.922575	6.385445	5.490091	5.353305	5.325274		6.879909	7.124453	6.351887	5.677203	5.574112	4.968664	6.27961	6.558639	6.472891	4.741007	Elaterinide	HMDB:HMDB35893	C 38H 54O 13	718.4	12.69	0.47
Peonidin 3-(6''-p-coumarylglucoside)-5-glucoside			6.959349	6.653944	6.602959	6.75559							6.637225		6.406804	6.767705	6.956391	6.793135							Peonidin 3-(6''-p-coumarylglucoside)-5-glucoside	INCHIKEY:YOBDYPINTRIHCR-JWAGZAIVSA-O	C 37H 39O 18	771.2	7.7	0
p-Coumaric acid_RT4				5.147993	5.831976		6.5657	7.723021	6.302176	7.897826	7.17886	7.292706							6.928536		7.703182	6.90645	6.309532	6.280168	p-Coumaric acid_RT4	CASNO:501-98-4	C 9H 8O 3	164	5.53	0
2R-HpOTrE_RT6				7.352891	7.416271					7.448445							7.86619	7.91109		7.388537		7.111722		7.537317	2R-HpOTrE_RT6	INCHIKEY:JFASLUAXMZUDIC-HWVTWIRUSA-N	C 18H 30O 5	326.2	9.24	0.18
2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid_RT4	7.112633		7.556402							6.641421									7.025528	7.222761	7.258763		7.104235		2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid_RT4	INCHIKEY:ORAGCKFNLGDCMP-NKFQCJGASA-N	C 24H 38O 6	422.3	13.59	0.01
4-Androsten-3,17-dione_RT2						6.745143		8.349534	7.630816		7.596536			8.041445		6.786424			8.15115	8.241803	8.200857				4-Androsten-3,17-dione_RT2	CASNO:104534-78-3	C 19H 26O 2	286.2	13.8	0.01
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)_RT1		7.272591	7.359184	7.004831	7.069257	7.161854	5.092825	5.066964	6.040531	4.739596				6.481225		6.802158	7.050194	7.104777	7.128995	5.487422	6.306759	6.050534	6.333662	6.216682	DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)_RT1	HMDB:HMDB07734	C 39H 64O 5	612.5	16.37	0.01
PC(20:0/20:1(5Z))_RT2					6.746694																4.757907	7.739236	6.786511		PC(20:0/20:1(5Z))_RT2	INCHIKEY:UZUQANYIMFPPOO-LPJYUKPGSA-N	C 48H 94NO 8P	843.7	15.84	0.08
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]_RT1		6.634809				6.345669		6.589052	6.86768	6.276729		6.621968	6.473691		6.903084	6.706652	6.5515	6.191156		6.333346	6.312785	6.509004	6.170148	5.732268	Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]_RT1	HMDB:HMDB38449	C 30H 48O 17	680.3	9.34	0.8
Majusculoic acid_RT1							5.925074	6.516808		5.608152		5.163114	5.597936						6.233319	6.557853	5.343218	6.699608	6.712152	6.55504	Majusculoic acid_RT1	INCHIKEY:XSRLEFWNCQOETJ-SULJWLEGSA-N	C 15H 23BrO 2	314.1	12.84	0
Asparaginyl-Glutamate_RT1	6.040637	6.291072	7.251935	6.881683	6.383499	6.676624		6.831324				6.446127	7.425308	7.393991	7.710171	6.782056	7.078878	7.116568	5.86397	7.317655	6.504639	5.737661	7.492148	6.821851	Asparaginyl-Glutamate_RT1	HMDB:HMDB28730	C 9H 14N 3O 6	260.1	1.37	0.05
Tertatolol_RT2	6.784873	6.582731	6.996904	6.955057	6.815782	6.679821	6.824188	6.867881	6.801443	6.947216	6.89914	6.883681	6.979027	7.133034	7.110099	6.693118	6.926449	7.045676	7.019503	6.921199	7.131477	6.685091	6.789478	6.707366	Tertatolol_RT2	HMDB:HMDB42026	C 16H 25NO 2S	295.2	9.31	0.04
[Gallocatechin(4alpha->8)]2catechin	6.914887	6.883118	6.687223	6.724393	6.664701	6.593023	6.422573		6.140862					6.626534	6.880256	6.593767	6.752512	6.538054	6.485293	6.416453					[Gallocatechin(4alpha->8)]2catechin	HMDB:HMDB38373	C 45H 38O 20	898.2	7.61	0
3,12-Dioxochola-4,6-dien-24-oic Acid_RT1	6.166622	6.321766	7.366946	6.734438	6.618325	7.003917	7.253871	7.775755	7.262055	7.617744	7.605206	7.621206	9.627955	9.000733	7.863128	6.836228	7.65949	7.703341	7.809532	8.173494	8.121562	7.800665	9.567603	7.970438	3,12-Dioxochola-4,6-dien-24-oic Acid_RT1	INCHIKEY:OBYHHNYIYZTXCE-ZITKWAPYSA-N	C 24H 32O 4	384.2	1.6	0
NCGC00380923-01!2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol	6.330978	6.892832	6.585567	6.937858	6.790827	6.733945	6.498146	6.657524	6.471693	6.570291	6.622737	6.487565	6.716064			6.732473		6.725403				6.181058		6.407295	NCGC00380923-01!2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol	INCHIKEY:ISHUKYBHEZATMQ-UHFFFAOYSA-N	C 40H 44O 17	796.3	9.84	0.02
PE(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1							5.307103	6.02831												6.369681	6.464734	6.265066	6.591665	6.142961	PE(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	HMDB:HMDB09144	C 45H 72NO 8P	785.5	14.42	0
3'-AMP					5.267059	5.589829			4.812527	6.366238	6.864509	6.886778				5.561184	6.18202	5.223471				6.367121	7.261764	6.857955	3'-AMP	HMDB:HMDB03540	C 10H 14N 5O 7P	347.1	14.18	0
Liensinine_RT2		6.914107	6.959875	6.679267		6.783393	7.404358	6.674934	6.897173		6.914431	6.873109	7.233274			7.051082		7.001			6.764747			6.977226	Liensinine_RT2	HMDB:HMDB33920	C 37H 42N 2O 6	610.3	10.03	0.75
7,10-heptadecadiynoic acid_RT4	7.06829			6.813568										6.627378	7.359762		7.197747	7.690599		6.384855	7.550468				7,10-heptadecadiynoic acid_RT4	INCHIKEY:QOYXWEKJKKTXDY-UHFFFAOYSA-N	C 17H 26O 2	262.2	10.5	0.32
Butyl isopropyl disulfide_RT3		7.282916	6.844447	7.061088	7.003663		7.01433		6.820114	6.635651			7.462327		7.732066				7.162708		6.946651	7.437061	6.921986	6.937624	Butyl isopropyl disulfide_RT3	HMDB:HMDB33050	C 7H 16S 2	164.1	10.04	0.25
5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone_RT1	7.154076	7.157714	6.61076	6.924074	7.352248	6.720488	7.792504	7.75573	7.877313	8.086534				7.561311	7.466951	7.740255	7.445378	6.900292	7.537168	7.640167	7.756198	7.910466		7.539909	5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone_RT1	INCHIKEY:PSQNZFFDWLQECV-UHFFFAOYSA-N	C 18H 18O 7	346.1	7.45	0.48
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))				4.825634			5.308517	5.571748							4.962927				7.080155	6.918829		6.837375	6.482256	5.550239	PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	INCHIKEY:OFHYDVNSXRMNGI-UTUONIGHSA-N	C 47H 77O 13P	880.5	14	0
Arg-Thr	4.94809		5.616234		5.580048	5.187741			5.122926	4.957029	5.279388			5.858088	5.911848	6.021433	8.56468	6.648973	5.421819	4.906547	5.320913	4.916488			Arg-Thr	INCHIKEY:XNSKSTRGQIPTSE-UHFFFAOYSA-N	C 10H 21N 5O 4	275.2	1.22	0.01
PS(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1							7.457535	7.441038	7.332917	7.390706	7.029786	7.278752				6.693639			7.548885	7.814588		7.55211	7.336368	7.412798	PS(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	HMDB:HMDB12439	C 48H 74NO 10P	855.5	13.13	0
Dryopteric acid_RT2				4.878338	4.772509			6.429749							5.071725	4.962955	4.582438			5.805062	6.703482		5.693005		Dryopteric acid_RT2	INCHIKEY:SBSHGFDVQPIUCS-SZQIBGDISA-N	C 17H 16O 8	348.1	6.31	0.43
8E,10Z-Dodecadienal_RT6				8.208546		8.063883	8.298603				8.073915						8.401796	8.423552	8.479536		8.482416	8.451176	8.288958		8E,10Z-Dodecadienal_RT6	INCHIKEY:TYICDYOLAPJHGA-AWYLAFAOSA-N	C 12H 20O	180.2	25.46	0.26
10,11-dihydro-Resolvin E1_RT1	7.059315	6.797316	6.817211	6.98648	7.43987	7.288953	6.752701	6.660017	7.789943	7.161883	6.605906		7.809883	8.347935	7.551405	7.469856			7.531541	7.431437	7.474479	7.614377	7.754728		10,11-dihydro-Resolvin E1_RT1	INCHIKEY:KOYKAOBHYIJNTF-ZWLIVBFSSA-N	C 20H 32O 5	352.2	7.52	0.1
MGDG 29:3	5.086156		4.847078			5.16305			6.62981			5.851974	6.203365	6.669646	5.759439	5.948634	6.685304	6.568331	5.65927	5.045567	5.630305	6.078964	6.151382		MGDG 29:3	INCHIKEY:AAXGWAFWKHGXIZ-HQFBSAMWSA-N	C 38H 66O 10	682.5	7.52	0.06
PC(20:5(5Z,8Z,11Z,14Z,17Z)/17:1(9Z))_RT6	8.413739	8.649571	8.936384	8.882531	8.629013		7.018066	7.588167	6.849662				9.060667	8.924826	9.073324		7.562711	7.88926	7.600409	7.906061	7.687771	7.098204	7.383493	6.765674	PC(20:5(5Z,8Z,11Z,14Z,17Z)/17:1(9Z))_RT6	INCHIKEY:UTFOVZGGMRTTOI-OMQCIONLSA-N	C 45H 78NO 8P	791.5	19.77	0
Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT1																								7.15879	Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT1	HMDB:HMDB35502	C 16H 19NO 8	353.1	1.27	0.47
Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine_RT9	7.894167	7.873385				7.811889			7.903639		7.584268	8.003319	8.308517			7.671097	7.923678								Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine_RT9	HMDB:HMDB40334	C 9H 19NS 2	205.1	19.98	0.71
MLS001066367-01!2-Fluoroadenosine_RT2	6.281755	6.513566	6.541013	6.945318	6.88414	6.593833	5.06894		5.447902	6.565558		4.558436		4.819586	6.151466	6.69495	7.016392	6.453146	4.225652	4.671721		5.644495	6.602662	4.713781	MLS001066367-01!2-Fluoroadenosine_RT2	INCHIKEY:HBUBKKRHXORPQB-UUOKFMHZSA-N	C 10H 12FN 5O 4	285.1	6.31	0.01
Galactose_RT2	7.500377			8.804788									7.436771		7.175306										Galactose_RT2	INCHIKEY:GZCGUPFRVQAUEE-KCDKBNATSA-N	C 6H 12O 6	180.1	9	0.53
13-Oxo-9,11-tridecadienoic acid_RT1	8.787695								7.541502	7.744356	7.140178	8.460091					8.890559	8.833833	8.772001	8.381223		8.292165	7.881343		13-Oxo-9,11-tridecadienoic acid_RT1	HMDB:HMDB34564	C 13H 20O 3	224.1	7.34	0.3
4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde_RT11									8.102434				7.887031												4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde_RT11	HMDB:HMDB31733	C 13H 20O	192.2	28.49	0.55
Cucurbic acid_RT2	8.532557	8.617895			8.330756	8.185764		8.30708															9.142128		Cucurbic acid_RT2	HMDB:HMDB29388	C 12H 20O 3	212.1	7.37	0.38
D-Urobilin_RT2		7.457863	7.958153	7.671374		7.64783	7.26275	7.602294			7.195853	7.40359	7.795825		7.699966	7.411957	7.318269		7.502666	7.885829	7.489181	7.394966		7.455093	D-Urobilin_RT2	HMDB:HMDB04161	C 33H 40N 4O 6	588.3	9.95	0.8
PIP[3'](16:0/18:1(9Z))	8.342563	7.229712	7.363127	6.960285	7.149014	6.841542	7.723054	7.919794	7.839381	7.418132	8.016715	7.63628	7.771005	7.459837	7.414139	7.028457	7.280516	7.1463	7.596134	8.014921	7.98831	8.018121	7.95584	8.032943	PIP[3'](16:0/18:1(9Z))	HMDB:HMDB09925	C 43H 82O 16P 2	916.5	10.07	0
Isorobustin_RT2	6.356154	6.469111	5.836493	6.040097	6.650643	6.247938	5.749279	6.152257	6.124424	5.776614	5.137862	5.425884	5.7517	6.542562	6.42711	6.492925	6.520763	6.149307	6.241154	6.589491	6.164572	6.135735	6.361303	6.285371	Isorobustin_RT2	INCHIKEY:IPSRAWJCFVMJBQ-UHFFFAOYSA-N	C 22H 18O 7	394.1	11.31	0.02
MLS001159063-01!3-(4-chlorophenyl)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid	6.560833	7.012908	5.942349	6.634948	6.807436	6.95001				5.14262		5.289736		4.233684	4.19659		5.777813	5.634131	4.572786	4.396396	4.802363	5.381603	4.950543		MLS001159063-01!3-(4-chlorophenyl)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid	INCHIKEY:CSYGMMBAZUTWOT-UHFFFAOYSA-N	C 25H 20ClNO 6	465.1	14.18	0
Methionine enkephalin_RT1		5.430506			5.055481		6.646576	6.960362	6.801725	7.056941	7.002909	7.212849	6.073021	6.618861		5.605272	6.402966	6.693432	7.101767	7.179847	6.890458	7.189939	6.828836	7.168229	Methionine enkephalin_RT1	CASNO:58569-55-4	C 27H 35N 5O 7S	573.2	9.89	0
Dichamanetin	6.572907	7.427183		7.513511	7.256537	7.565382	7.846395	7.858372	6.907813	6.75502	6.860602	7.058865								7.954759	7.910502	7.923919	7.605834	6.893001	Dichamanetin	INCHIKEY:WBZSDBHJYZORRP-UHFFFAOYSA-N	C 29H 24O 6	468.2	7.6	0.02
PE(15:1(9Z)/17:1(9Z))_RT1	6.47651	7.556622	7.247836	7.285752	7.215401	6.818962	7.72991	7.363664	8.151699	6.959993	7.386449	7.39505	7.743597	7.442035	6.900597	7.083284	6.521063	6.769091	8.698547	7.747848	7.609225	8.070118	7.026956	7.205868	PE(15:1(9Z)/17:1(9Z))_RT1	INCHIKEY:AZPICDCJJOITIQ-RAUOLWIOSA-N	C 37H 70NO 8P	687.5	11.29	0.07
DGDG 36:6	8.04059	8.068693	8.322753	8.279307	8.082525	7.993245	7.305924	7.384373	6.556223	6.734306		6.386597	8.537549	8.263636	8.540224	7.802851	7.582474	7.978984	7.481153	7.477988	7.404451	6.886187	6.994952	6.902086	DGDG 36:6	INCHIKEY:GMWOTPWFPCHHFF-MEIKNCLDSA-N	C 51H 84O 15	936.6	18.44	0
CerP 37:2	6.842816	6.94364	6.971154				7.030716	7.007726	6.921751	7.023271						6.975285			6.955443	7.052866	6.999934	7.050149	7.108846	6.900203	CerP 37:2	INCHIKEY:BIFOOMVOUXHCBG-BIRKIQPVSA-N	C 37H 72NO 6P	657.5	14.86	0
4-Fluoro-2',4',6'-trimethoxychalcone_RT4	6.297189	6.477319	6.533664	5.450229	6.581539	5.244312	6.796841		6.647751			7.034748	6.989614	7.093591	6.896464	6.571953	6.614075	6.558284		7.264893	6.793386	7.046073		7.034373	4-Fluoro-2',4',6'-trimethoxychalcone_RT4	CASNO:720676-12-0	C 18H 17FO 4	316.1	15.96	0.63
9Z,12Z,15Z-Octadecatrienyl acetate_RT2				7.062912	7.096731						7.047807			7.559707		6.894392	7.453981	7.08653					7.097352		9Z,12Z,15Z-Octadecatrienyl acetate_RT2	INCHIKEY:TVTWTKPHQHZEGD-YSTUJMKBSA-N	C 20H 34O 2	306.3	10.37	0.23
DG 37:8_RT2							6.249704	5.798225	5.799561	6.350199	5.941044	6.578241							6.549674	6.733214	6.590717	6.557887	6.539047	6.49224	DG 37:8_RT2	INCHIKEY:XADIDVBXJORDPA-AZYVKLFANA-N	C 40H 62O 5	622.5	13.59	0
3,3'-Bis(4''-hydroxyanigorufone)_RT1	8.120357	7.128708	7.919107	7.443157	7.993082	6.235455	8.223421	8.247744	8.069669	8.279739	7.501418	8.09476	8.046439	8.030145	8.016603	7.042225		7.211806	8.199941		8.176567	8.2408	8.192701	8.192492	3,3'-Bis(4''-hydroxyanigorufone)_RT1	HMDB:HMDB31234	C 38H 22O 6	574.1	14.41	0.14
MLS000028431-01!_RT1	6.744234	6.537239	6.514299	6.63542		6.683141	6.105555	5.270153	5.770933	6.137403	5.702852	5.901237	6.386654	6.905582	6.823471	7.092673	6.308491	6.33169	7.138947	5.516219	4.487832	5.729153	5.110509	5.245998	MLS000028431-01!_RT1	INCHIKEY:CGDDQFMPGMYYQP-UHFFFAOYSA-N	C 21H 32N 3O 5P	437.2	10.42	0.28
1-Hexanol, 6-amino-_RT2	6.140331	6.185647	6.040833	6.109516	5.744408	6.164621	6.278153	6.257407	6.469717	6.239453	6.150702	6.234368	5.627789	6.005175	5.898365	6.278934	6.315688	6.232535	5.981256	6.092856	6.097516	6.209523	6.335077	6.095843	1-Hexanol, 6-amino-_RT2	CASNO:4048-33-3	C 6H 15NO	117.1	20.76	0.01
NCGC00380898-01!(2E,4E,14E)-13-hydroperoxy-1-piperidin-1-ylicosa-2,4,14-trien-1-one						5.853224			5.376475						4.937243	6.758737		6.839278							NCGC00380898-01!(2E,4E,14E)-13-hydroperoxy-1-piperidin-1-ylicosa-2,4,14-trien-1-one	INCHIKEY:DXHRROZVQMDXOO-YJIGRPHCSA-N	C 25H 43NO 3	405.3	14.86	0.05
PS 27:3	6.001343	6.255708	6.318357	6.463771	6.537198	5.53672			5.376201				6.740188	6.531564	6.999031	6.958107	5.497571			6.094964					PS 27:3	INCHIKEY:CJEJVAKZNZZJNO-ARRMAVAFSA-N	C 33H 58NO 10P	659.4	13.47	0
Icariside II	5.510978	5.938026	4.459146	4.829423	5.812753	5.485325	6.589492	6.611291	6.608802	6.760958	6.426412	6.583735		6.211647	5.857878	5.986118	6.205107	6.194806	6.612012	6.49799	6.721591	6.298897	6.094691	5.969571	Icariside II	INCHIKEY:NGMYNFJANBHLKA-NXIKOVSOSA-N	C 27H 30O 10	514.2	9.06	0.01
(R)-(+)-Citronellic acid_RT6		6.805326		7.131185	6.723103		9.190564	9.27186	7.085367	9.332363	8.997662	9.138659					7.322343					9.364253	9.253531	9.158496	(R)-(+)-Citronellic acid_RT6	CASNO:18951-85-4	C 10H 18O 2	170.1	9.19	0
Cluster of 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside)_RT1		6.552492	4.495232	5.005083	6.752787	6.407892	7.333792	7.094803	7.079332	7.206367	7.418276	7.152442		6.167999	6.26677	6.893496	6.758119	5.479443	7.061952	7.048065	6.696289	7.528035	7.279379	6.35289	Cluster of 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside)_RT1	INCHIKEY:QSIIEBFTXYATML-PKMUABMXSA-N	C 30H 34O 16	650.2	1.28	0.03
6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside)_RT1		6.552492	4.495232	5.005083	6.752787	6.407892	7.333792	7.094803	7.079332	7.206367	7.418276	7.152442		6.167999	6.26677	6.673735		5.479443	7.061952	7.048065	6.696289	7.528035	7.279379	6.35289	6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside)_RT1	INCHIKEY:QSIIEBFTXYATML-PKMUABMXSA-N	C 30H 34O 16	650.2	1.28	0.03
cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester_RT1							6.13665	6.197257		5.851724	6.195282	5.488742				6.492406	6.758119		6.208237	6.390259	5.20704	6.461102	6.262274	4.957936	cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester_RT1	HMDB:HMDB34682	C 27H 38O 18	650.2	1.18	0.04
12,13-Dimethyl-5,14-dioxabicyclo[9.2.1]-tetradeca-1(13),11-dien-4-one_RT1						6.415661							7.582337						7.409144			7.438232	7.573626	7.50375	12,13-Dimethyl-5,14-dioxabicyclo[9.2.1]-tetradeca-1(13),11-dien-4-one_RT1	INCHIKEY:WLZAQMWDLSAMIH-UHFFFAOYSA-N	C 14H 20O 3	236.1	1.52	0.01
3-Methoxy-4-hydroxyphenylglycolaldehyde_RT1							6.453569			8.630951	8.555853	6.363544							7.222529			6.891532			3-Methoxy-4-hydroxyphenylglycolaldehyde_RT1	HMDB:HMDB04061	C 9H 10O 4	182.1	2.89	0.01
Lactose 6-phosphate_RT2										6.70085															Lactose 6-phosphate_RT2	HMDB:HMDB06789	C 12H 23O 14P	422.1	1.78	0.47
Fulvinervin B_RT1	7.775778	6.524908	6.581999	7.840785	6.58161	7.084175							5.340769	6.032295	6.442166	6.812243	6.85068	7.113163							Fulvinervin B_RT1	INCHIKEY:JJVHZBYZKZAVDJ-ZHACJKMWSA-N	C 25H 22O 4	386.2	1.19	0
Pulcherosine_RT5								7.535813	6.01714	6.471042	6.641305	6.758434							5.726624	6.725289	6.564952	6.142658	6.088737	6.278685	Pulcherosine_RT5	HMDB:HMDB40703	C 27H 29N 3O 9	539.2	15.87	0.01
Tetrapedic acid B_RT1																						6.386975			Tetrapedic acid B_RT1	INCHIKEY:FCJIICMIGKVTBE-NHCUHLMSSA-N	C 22H 44O 4	372.3	13.69	0.47
Gln-Tyr-Lys_RT3		6.752165	6.807096		6.685544	6.646561								8.159089											Gln-Tyr-Lys_RT3	INCHIKEY:VCUNGPMMPNJSGS-UHFFFAOYSA-N	C 20H 31N 5O 6	437.2	7.3	0.48
CerP 34:2_RT2	6.757849							6.814223		6.651437	6.532033		6.685165	6.542805			6.770158	6.748778		6.876409	6.693882		6.55424	6.630563	CerP 34:2_RT2	INCHIKEY:LLVBXGFGISMVQA-DANNDUMSSA-N	C 34H 66NO 6P	615.5	11.25	0.77
7Z,9-Decadienyl acetate_RT1		6.855856	4.906266	5.421417			5.928385	6.755733	5.761064			6.506644	6.695168	5.829885	7.130245		5.422493	6.534663	6.701459	6.627592	5.266583	6.705147	6.445635	6.382523	7Z,9-Decadienyl acetate_RT1	INCHIKEY:WZPZAOAOPMQYAH-PLNGDYQASA-N	C 12H 20O 2	196.1	11.04	0.16
MLS001148629-01!_RT3	4.657443	5.06108	4.455938				5.728488	6.720836	4.831481	5.762087		5.782819	6.211636	6.198921	6.334743	4.991862	5.307163	4.443135	6.739984	6.90101	6.855305	5.957319	6.237209	5.394994	MLS001148629-01!_RT3	INCHIKEY:JUQLTPCYUFPYKE-UHFFFAOYSA-N	C 27H 25F 2N 3OS	477.2	16.44	0
lysoDGTS 26:1_RT3								4.788622											6.597205						lysoDGTS 26:1_RT3	INCHIKEY:DXQBRUGGIVHIQV-VHEBQXMUNA-N	C 36H 69NO 6	611.5	12.95	0.49
MDV3100 (Enzalutamide)_RT5	4.99402	5.450229	6.563126	6.332244	6.508777	6.266888								5.187991	6.554047	4.649398	5.570689								MDV3100 (Enzalutamide)_RT5	INCHIKEY:WXCXUHSOUPDCQV-UHFFFAOYSA-N	C 21H 16F 4N 4O 2S	464.1	7.88	0
12a-Methoxydolineone_RT2	6.841385	6.58467	6.520122	6.271392	6.568409	6.590001	6.728245	6.763108	6.434799	6.655738	6.413286	7.074594	6.058418	6.844488	6.892457	6.487469	6.253648	6.030491	6.411609	5.946722	5.99631	6.856443	6.879447	6.923079	12a-Methoxydolineone_RT2	INCHIKEY:NUYYOLGSNQWSLU-UHFFFAOYSA-N	C 20H 14O 7	366.1	5.67	0.04
Etamiphyllin_RT2		5.616165	6.660952			5.196621																			Etamiphyllin_RT2	CASNO:314-35-2	C 13H 21N 5O 2	279.2	7.59	0.06
DGTS 30:5_RT4								7.004147	6.793911					6.643765	7.081707				6.60037	7.500884	6.691596				DGTS 30:5_RT4	INCHIKEY:AUDMBGQASKOBNB-NRDZGPSVSA-N	C 40H 67NO 7	673.5	13.34	0.04
Glu-Ile-Arg_RT2			5.583251		5.607291		6.190038	5.846553	6.394549	6.027334	5.052324	6.556401			5.24648	6.055363			5.302947	5.539365	5.802087	5.96274	6.126711	6.935371	Glu-Ile-Arg_RT2	INCHIKEY:QIQABBIDHGQXGA-UHFFFAOYSA-N	C 17H 32N 6O 6	416.2	11.22	0.02
MGDG 31:2							6.931173	6.622947	5.031002											5.615077	4.978545	6.053941			MGDG 31:2	INCHIKEY:YKGAWMUAWFBIMY-VMFQEPHUSA-N	C 40H 72O 10	712.5	15.63	0.02
2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole_RT1						6.671131							6.579638												2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole_RT1	HMDB:HMDB29749	C 11H 10N 4	198.1	6.71	0.56
Cluster of N-(3b,4,5,6,6a,7,9,9a,10,11,12,12a-Dodecahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinolin-2-yl)-2-fluorobenzamide_RT3	7.198781	7.265666	6.951711	5.94304	6.284394	6.711741	7.067289	7.292379	7.164578	7.304518	6.867853	7.497934	6.454513	6.628327	6.644598	6.796233	7.153573	6.706997	7.335381	7.161165	7.094247	7.341115	7.329984	7.305871	Cluster of N-(3b,4,5,6,6a,7,9,9a,10,11,12,12a-Dodecahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinolin-2-yl)-2-fluorobenzamide_RT3	CASNO:298218-58-3	C 25H 27FN 2O	390.2	16.11	0
N-(3b,4,5,6,6a,7,9,9a,10,11,12,12a-Dodecahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinolin-2-yl)-2-fluorobenzamide_RT3	6.246178			5.336922	6.068193	4.903455	6.698889	6.740817	6.589602	6.845654	6.519286	7.004798	6.454513	6.628327	6.384573	6.359011	6.732213	6.557913	5.643007	6.112448			7.181864	7.06729	N-(3b,4,5,6,6a,7,9,9a,10,11,12,12a-Dodecahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinolin-2-yl)-2-fluorobenzamide_RT3	CASNO:298218-58-3	C 25H 27FN 2O	390.2	16.11	0.06
Lubiprostone_RT4	7.198781	7.265666	6.951711	5.94304	6.284394	6.711741	7.067289	7.292379	7.164578	7.304518	6.867853	7.497934	6.454513	6.628327	6.644598	6.796233	7.153573	6.706997	7.335381	7.161165	7.094247	7.341115	7.329984	7.305871	Lubiprostone_RT4	HMDB:HMDB15180	C 20H 32F 2O 5	390.2	16.15	0
O-adipoylcarnitine_RT2	7.3141	7.547914	7.429589	7.347195	7.412807	7.131197	7.293993	7.252567	7.338088	7.526317	6.925716	7.03402	7.679766	7.153031	7.16373	7.199039	7.636319	7.319334	7.502287	7.538774	7.356904	7.593696	7.269839	7.050551	O-adipoylcarnitine_RT2	INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N	C 13H 23NO 6	289.2	15.42	0.76
PS(20:1(11Z)/18:3(9Z,12Z,15Z))_RT2	8.341418	8.644824	8.670699	8.48019	8.60664	8.575821	7.339272	7.394035	7.223905	6.824397	5.81385	7.225967	8.39726	8.219425	8.414265	8.373083	8.145596	8.505805	8.443962	7.976448	8.043438	8.099678	7.619298	7.692772	PS(20:1(11Z)/18:3(9Z,12Z,15Z))_RT2	INCHIKEY:QREHMAHNWVVNGX-LTOHLDJJSA-N	C 44H 78NO 10P	811.5	14.49	0
2,15-dihydroxy-pentadecylic acid_RT2	7.616622	7.743656	7.361268	7.27712	7.5338	7.993615	8.075202	7.728935	7.503454	7.774705	7.800616	7.69769	7.551868	7.641057	7.521381	7.455583	7.087726	7.585152	7.633462	7.654522	7.69288	7.940212	7.634295	7.587676	2,15-dihydroxy-pentadecylic acid_RT2	INCHIKEY:BYSNBUIZJVDCKG-UHFFFAOYSA-N	C 15H 30O 4	274.2	13.49	0.41
3beta-Acetoxy-4-oplopanone_RT4	6.717602	6.761098	7.343861		6.640088		6.869119	6.94397	6.8157	6.932653	7.059468	6.823488		6.937454	7.251128	6.561301	7.239547	7.144006	6.923174	7.004734	7.077122	7.162546		6.91072	3beta-Acetoxy-4-oplopanone_RT4	INCHIKEY:YNNDVHBDEXCUNO-QIPOYEBXSA-N	C 17H 28O 4	296.2	13.49	0.37
4,6,8-Trimethyl-2E,4E,6E,8E-undecatetraene_RT7		7.865437	7.931836	7.854964	8.011984	7.554894	7.857486	7.917873	7.757151		7.595558	7.689166	7.377796	7.850508	7.879334		8.07744		8.117772	8.141235	8.12285	8.09959	7.949898	7.789116	4,6,8-Trimethyl-2E,4E,6E,8E-undecatetraene_RT7	INCHIKEY:JZGTWLFVABIERY-DAPBVTFJSA-N	C 14H 22	190.2	25.67	0.18
Hexaacetylpyracanthoside_RT5		8.107727													7.850573	7.712351	8.045578								Hexaacetylpyracanthoside_RT5	INCHIKEY:NJOSVEIEKGHQHF-SZNYORMKSA-N	C 33H 34O 17	702.2	19.41	0.36
Sambicyanin_RT2		7.045387	7.00029		7.018146								6.703623	6.506799		6.596659		6.645317							Sambicyanin_RT2	INCHIKEY:ZPPQIOUITZSYAO-UFNWOZQISA-O	C 26H 29O 15	581.2	6.14	0.17
Proguanil	7.93348	7.848939	8.138748	8.170445	8.386992	7.869292	7.964777	8.217319	7.783865	8.200613	7.797161	7.813883	8.085779	8.320734	8.405744	7.634304	8.133138	7.782466	8.33448	8.326793	7.942703	8.041465	8.269287	7.919054	Proguanil	CASNO:500-92-5	C 11H 16ClN 5	253.1	19.84	0.29
Palmitaldehyde_RT5	7.708567	7.61759	7.701988	7.69586	7.635605	7.388898		7.791924	7.621371		7.512045	7.534552	7.223827	7.708309	7.757599				7.991927	8.0417				7.659557	Palmitaldehyde_RT5	HMDB:HMDB01551	C 16H 32O	240.2	25.62	0.2
(5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol_RT4							7.6009											7.087559			8.154356				(5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol_RT4	INCHIKEY:AVESXZIXJGDLRC-MSWRIHAVSA-N	C 31H 50O 3	470.4	13.94	0.59
3,4-Dihydroxyrottlerin_RT2		6.476807	6.493597		6.338615									6.30947	6.67901										3,4-Dihydroxyrottlerin_RT2	INCHIKEY:LXWIYZXWHIMUOX-SOFGYWHQSA-N	C 30H 28O 10	548.2	6.62	0.09
Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT2	6.506982	6.402255	6.387101	6.116263	6.839169	6.657479	8.010574	8.093677	7.838426	7.727886	7.587089	7.788772	7.493082	7.128743	7.241282	7.24299	7.224303	7.171085	7.696317	7.795688	8.002089	8.074941	8.071902	7.773703	Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT2	INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N	C 24H 22O 11	486.1	7.11	0
Cluster of 4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT1	6.78693	8.381337	7.261201	8.45129	7.585413	7.267028	7.725803	7.57527	7.341887	7.710588	8.17437	7.531164	7.928799	7.856029	7.94628	7.462418	8.052886	7.959906	7.569139	8.153738	7.773135	7.900514	7.797203	8.707483	Cluster of 4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT1	HMDB:HMDB39724	C 12H 20O 12	356.1	1.17	0.73
4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT1	6.728734	7.178055	6.879726	7.491062	7.502497	6.62907	7.468215	6.872815	7.175263	7.332636	6.581018	6.95365	6.912667	6.527865	6.698591	7.119851	7.284256	6.988557	7.145761	6.738829	6.470114	7.176116	6.74906	6.92945	4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT1	HMDB:HMDB39724	C 12H 20O 12	356.1	1.17	0.45
Milldurone_RT1	6.78693	8.381337	7.261201	8.45129	7.585413	7.267028	7.725803	7.57527	7.341887	7.710588	8.17437	7.531164	7.928799	7.856029	7.94628	7.462418	8.052886	7.959906	7.569139	8.153738	7.773135	7.900514	7.797203	8.707483	Milldurone_RT1	INCHIKEY:INHRJYBOMHQVBR-UHFFFAOYSA-N	C 19H 16O 7	356.1	1.27	0.73
5-Amino-6-(5'-phosphoribitylamino)uracil	5.88527	6.389255	7.028018	6.939103	6.825468	7.153425	6.456202	7.384193	6.845191	7.214839	7.443847	7.1779	7.617184	7.835135	7.678113	7.199297	7.971775	7.910845	7.363456	8.056705	7.671548	7.334064	7.561988	7.438639	5-Amino-6-(5'-phosphoribitylamino)uracil	HMDB:HMDB03841	C 9H 17N 4O 9P	356.1	1.37	0
Rabenzazole_RT1			7.622596			7.133575		6.94246	6.578077																Rabenzazole_RT1	CASNO:40341-04-6	C 12H 12N 4	212.1	7.65	0.54
cis-6,7-Epoxy-2-methylheptadecane_RT10									7.835921																cis-6,7-Epoxy-2-methylheptadecane_RT10	INCHIKEY:MYAXSLNSJQGASK-UHFFFAOYSA-N	C 18H 36O	268.3	29.1	0.47
Dimoracin_RT4							6.522128	7.041054	6.659538	7.009082	7.070313	7.032008	5.599948						6.984752	6.822672	6.618512	7.070041	7.049289	7.183225	Dimoracin_RT4	HMDB:HMDB30068	C 38H 32O 8	616.2	12.36	0
3,4-Dihydroxymandelaldehyde_RT2			7.358226	7.509403	7.032388				8.30143				7.330024				7.617102						8.063104		3,4-Dihydroxymandelaldehyde_RT2	HMDB:HMDB06242	C 8H 8O 4	168	2.74	0.87
Palmitamide_RT6		6.40695			6.494177	6.045952							5.934293					6.555704		7.169414					Palmitamide_RT6	CASNO:629-54-9	C 16H 33NO	255.3	17.1	0.69
PA(12:0/19:0)							6.747452													6.460359	6.017568		5.138001	6.435919	PA(12:0/19:0)	INCHIKEY:AOUMIKMPCOHWFQ-JGCGQSQUSA-N	C 34H 67O 8P	634.5	16.86	0.27
Kissoones A_RT1			8.65135				8.627329	8.725879	8.523535	8.775423	8.488393	8.624689				8.597418				8.724744	8.737878	8.653355	8.658546		Kissoones A_RT1	INCHIKEY:WCZCSOXIWRFHNZ-UPQREJAMSA-N	C 15H 22O	218.2	6.11	0.07
Methenolone_RT3	7.933723		7.746186	7.28011	7.318893	7.391259								7.822477	7.879368	7.222459	7.329826	7.773727				6.55993			Methenolone_RT3	HMDB:HMDB41928	C 20H 30O 2	302.2	10.94	0.01
7Z-hexadecen-1-ol_RT6							7.735147											8.004264							7Z-hexadecen-1-ol_RT6	INCHIKEY:KKGMASVOOYPIGJ-KTKRTIGZSA-N	C 16H 32O	240.2	23.9	0.54
MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)_RT5				8.015973		7.825624		8.44497	8.738429	8.569058		8.117777	8.602839	8.592096	8.596288		8.127384	8.111901					8.272356		MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)_RT5	HMDB:HMDB11578	C 23H 38O 4	378.3	16.5	0.03
3alpha,6alpha,7beta,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid_RT3	5.912477	6.139892	6.048835	6.152832	5.768947	6.231722	6.607858	6.448972	6.551909	6.742999	6.59065	6.563579		6.502221	6.452114		6.611116	6.38645	6.133825	6.604163	6.543713	6.857903	6.668375	6.394279	3alpha,6alpha,7beta,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid_RT3	INCHIKEY:COCMFMBNEAMQMA-FOKRCTQASA-N	C 24H 40O 6	424.3	17.06	0.16
(R)-lipoic acid_RT2	6.407673	6.462768		7.035568	6.669412	6.860134		6.163606	6.136273	4.944751	6.531169		6.512869	7.218754		6.791261	7.332002	7.350727	6.839243	5.818653	5.038123	6.645197	6.725617		(R)-lipoic acid_RT2	HMDB:HMDB01451	C 8H 14O 2S 2	206	2.03	0.33
2-hydroxy-nonadecanoic acid_RT1																			6.960964						2-hydroxy-nonadecanoic acid_RT1	INCHIKEY:PYNCEZHRMYECCB-UHFFFAOYSA-N	C 19H 38O 3	314.3	11.05	0.47
Ulexone B_RT10	6.922309	6.775964	6.908675		5.608885	7.048357	5.12193	6.797506	5.748887		5.528538	5.511974				7.037472	6.760322	6.705228	5.56861	5.712246		5.879146	5.266409	5.49226	Ulexone B_RT10	INCHIKEY:ACNNVOPYPNMOSB-UHFFFAOYSA-N	C 25H 22O 5	402.1	13.68	0
Eremopetasitenin B2													6.644029							3.817019					Eremopetasitenin B2	HMDB:HMDB30901	C 24H 32O 7S	464.2	7.39	0.48
Xanthoangelol	6.104285	5.040005		5.125212	6.26826	6.240729	5.557957	5.577402	5.671771	6.620365	6.466912	6.478389		6.211567	5.292402		6.100709	6.186971	8.268933	5.880533	5.459557	6.929476	6.621551	6.741276	Xanthoangelol	INCHIKEY:LRSMBOSQWGHYCW-MDGZPELGSA-N	C 25H 28O 4	392.2	13.09	0.17
Abyssinoflavanone IV_RT2										6.785876	6.761448									6.519072		6.833307		6.938763	Abyssinoflavanone IV_RT2	INCHIKEY:XCIIBMCUOWUPMJ-SFHVURJKSA-N	C 22H 22O 6	382.1	10.46	0.04
CPA(18:1(9Z)/0:0)_RT1	6.408007	6.397254	6.607939	6.677529	7.218069	6.785681	6.982396	6.581707	7.140988	6.051299		5.503147	6.835686	6.957951	7.106479		6.96706	7.04719	7.138403	6.684865	6.988038	7.174407	7.014959	6.420555	CPA(18:1(9Z)/0:0)_RT1	HMDB:HMDB07006	C 21H 39O 6P	418.2	10.46	0.03
12-Methoxy-8,11,13-abietatrien-20,11-olide_RT1																		6.632355							12-Methoxy-8,11,13-abietatrien-20,11-olide_RT1	HMDB:HMDB38391	C 21H 28O 3	328.2	11.41	0.47
PC(18:1(9Z)/15:0)_RT1																					7.078847			7.559213	PC(18:1(9Z)/15:0)_RT1	HMDB:HMDB08099	C 41H 80NO 8P	745.6	14.79	0.53
PA 30:2	7.05987	6.587531	7.333955	5.938595	6.901791	7.162037							6.816308		7.126406	7.420724	6.845193	7.21079							PA 30:2	INCHIKEY:QZJXJFPPCAKCHM-SQXCSOAXNA-N	C 33H 61O 8P	616.4	14.39	0
MLS001142815-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate	5.068905	5.150928	5.710783				5.961494	6.791025	5.847422	6.245485	5.83392	6.489497		4.820795	6.032387				6.153666	6.524522	6.362788	6.040676	5.751092	5.339316	MLS001142815-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate	INCHIKEY:MYHSTFYQUQCVIJ-UGKGYDQZSA-N	C 27H 40N 4O 5	500.3	9.44	0
Marbofloxacin_RT2	6.526178	6.460615	6.934306	6.683505	7.009001	6.739418	6.53349	6.37717	6.677227	6.6404	6.738775	6.686513	6.987373	7.061845	6.874091	6.837009	6.589524	6.795179	6.709202	6.397589	6.524717	6.371018			Marbofloxacin_RT2	CASNO:115550-35-1	C 17H 19FN 4O 4	362.1	9.56	0
Carvone_RT7		8.973776	9.067584		9.066986	8.803629	8.990589		8.900311						8.897169							9.077576	9.004674		Carvone_RT7	INCHIKEY:ULDHMXUKGWMISQ-UHFFFAOYSA-N	C 10H 14O	150.1	24.47	0.2
PS 48:6_RT2																				6.992767					PS 48:6_RT2	INCHIKEY:JPVHTQPPEXSIJN-GTMHALQINA-N	C 54H 94NO 10P	947.7	16.17	0.47
Spirolide A							6.53927	6.065303	6.042737	6.570876	5.172762	5.615402							6.199836	6.68527	6.523397	6.926164	6.572922	6.435615	Spirolide A	HMDB:HMDB39434	C 42H 61NO 7	691.4	11.02	0
7-Hydroxyterpineol 8-glucoside_RT3	6.877991	6.605533	6.825077	5.876198	6.650351		7.206671	6.998081	7.012969	7.076079	5.916749	6.834169			6.628038	6.34258	5.855614	5.294777	7.511145	7.46895	7.140543	7.192315	7.392222	7.201559	7-Hydroxyterpineol 8-glucoside_RT3	HMDB:HMDB33019	C 16H 28O 7	332.2	15.94	0
Telaprevir (VX-950)_RT1	7.158684		7.311049	7.567926		7.340389	6.498386	6.38871	6.777464	6.643568		5.276759		8.022286	7.046224	7.536487	6.238169	5.564265	6.513767	5.781298	4.980926	6.299757	6.133723	6.329046	Telaprevir (VX-950)_RT1	INCHIKEY:BBAWEDCPNXPBQM-WRWQEFDNSA-N	C 36H 53N 7O 6	679.4	12.27	0.91
Iriskashmirianin							6.166925	6.618876	6.2003	6.734196	6.0247	6.335363		5.211406	5.589015		4.193281		6.28553	6.10517	6.762023	5.776171	6.373673	5.880811	Iriskashmirianin	INCHIKEY:NENMWHDSDRXUKW-UHFFFAOYSA-N	C 18H 14O 7	342.1	5.49	0
PS 45:4	7.431943	6.887045	7.145245	6.893312	7.067693	7.073613	6.577209	5.993605	5.280184	6.282836				7.083937	6.927649	7.633942	6.577049	5.232507	7.125674	7.316122	6.704934	7.183933	7.444489	6.847596	PS 45:4	INCHIKEY:YUGIPQVPRJYGAP-RLDICILINA-N	C 51H 92NO 10P	909.6	15.76	0.07
Tyr-Gln-Lys_RT5	6.997377	6.468431	7.053843	5.732939	5.32233	7.132528										7.02979	6.480183	6.375567							Tyr-Gln-Lys_RT5	INCHIKEY:WZQZUVWEPMGIMM-UHFFFAOYSA-N	C 20H 31N 5O 6	437.2	13.75	0
Polypropylene glycol (m w 1,200-3,000)_RT1	8.89208	8.980414	9.017295	8.996701	9.073803	8.87387	9.12064	9.215151	9.001568	9.257246	8.962912	9.026956	8.89187	8.911732	9.076249	8.939817	9.079357	9.00633	9.216901	9.274942	9.263747	9.287876	9.178699	9.121384	Polypropylene glycol (m w 1,200-3,000)_RT1	HMDB:HMDB32478	C 6H 14O 3	134.1	6.38	0.01
Anthenoside A_RT4	7.769026			7.217237						6.572044				7.050228	7.001952			6.982769		7.172251	6.889949	6.996782		6.627307	Anthenoside A_RT4	INCHIKEY:RNKLRQYEPYNQHD-NSMQWETHSA-N	C 38H 65NO 9	679.5	20.41	0.82
Kaempferol 3-xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside	6.762114	6.907985	6.328943	6.366138	6.454118	6.474056							5.780914	6.87432	6.3931		6.648041	6.40155							Kaempferol 3-xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside	INCHIKEY:PHKFQMUSOLODBO-UTWWYSCBSA-N	C 32H 38O 19	726.2	5.88	0
Cluster of Robustone_RT9	8.009043	8.442924	8.322714	7.880852	8.752176	7.826929	9.795029	9.564067	9.57007	9.736013	8.916399	9.344503	8.036846	8.428545	8.930508	9.648935			9.182002	7.92558	8.139671	9.540761	8.431339	9.300718	Cluster of Robustone_RT9	INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N	C 21H 16O 6	364.1	14.04	0.05
Robustone_RT9	8.009043	8.442924	8.322714	7.880852	8.726694	7.826929	9.737288	9.51372	9.518885	9.693983	8.864589	9.288409		8.428545	8.860008	9.611288			9.141285			9.497515		9.236576	Robustone_RT9	INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N	C 21H 16O 6	364.1	14.04	0.16
5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT11					7.507951		8.890175	8.603327	8.616096	8.700945	7.967384	8.42789	8.036846		8.106135	8.568192			8.133792	7.92558	8.139671	8.517477	8.431339	8.438398	5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT11	INCHIKEY:XLRBYZGRJYOZSC-UHFFFAOYSA-N	C 21H 16O 6	364.1	14.33	0
Azacridone A_RT4	7.442261	7.406133		7.706862	7.869719	7.187445		7.433201	7.57679	7.726955		6.710733	7.800769	7.51817	7.046638	7.647697	7.786123	7.903327	6.686898		6.808241	7.304214	7.654552	7.473709	Azacridone A_RT4	HMDB:HMDB40367	C 18H 16N 2O 3	308.1	9.38	0.1
Cluster of NCGC00380391-01!2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid_RT7	7.211596	7.264755	6.921245			6.609744	6.943318		6.751665					6.467557	6.975853		6.634469	6.524101	7.180809		6.420521				Cluster of NCGC00380391-01!2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid_RT7	INCHIKEY:JJKCJXIYVNHIOS-UHFFFAOYSA-N	C 16H 16O 8	336.1	7.54	0.03
NCGC00380391-01!2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid_RT7		6.810026				6.609744	6.943318		6.751665					6.467557			6.634469	6.524101	6.865128		6.420521				NCGC00380391-01!2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid_RT7	INCHIKEY:JJKCJXIYVNHIOS-UHFFFAOYSA-N	C 16H 16O 8	336.1	7.54	0.45
Captopril-cysteine disulfide_RT8	7.211596	7.07702	6.921245												6.975853				6.893952						Captopril-cysteine disulfide_RT8	HMDB:HMDB60562	C 12H 20N 2O 5S 2	336.1	7.62	0
6-Methyl-griseofulvin_RT8	7.211596	7.264755	6.921245				6.943318		6.751665					6.467557	6.975853		6.634469	6.524101	7.019719		6.420521				6-Methyl-griseofulvin_RT8	HMDB:HMDB61129	C 17H 17ClO 5	336.1	7.58	0.01
alpha-Echinenone/ Phoenicopterone_RT2	7.10754	6.918792	6.893142	6.759266	6.547442	6.486077										6.703777	7.178486	7.129376	6.966535	4.341555					alpha-Echinenone/ Phoenicopterone_RT2	INCHIKEY:ZRXISZZQHKYPQA-GMKWGACXSA-N	C 40H 54O	550.4	15.52	0
NCGC00385098-01![8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate	7.155284	6.765276	6.89399	6.629128	6.674056	6.860825			4.821635		5.527421		6.729807		6.986947	6.481574	6.27954	6.618315				4.863145	4.61645		NCGC00385098-01![8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate	INCHIKEY:UHWIZIJICYWABA-UHFFFAOYSA-N	C 24H 26O 7	426.2	7.21	0
ergosta-3beta,5alpha,6beta,25-tetrol_RT2									6.38228	6.655359	6.898076					4.688091	4.87024		7.33926		7.00645	6.914008	6.750134		ergosta-3beta,5alpha,6beta,25-tetrol_RT2	INCHIKEY:DDUGSCXKUOFBQJ-UXTULTQLSA-N	C 28H 50O 4	450.4	14.89	0.12
3-Methoxybenzaldehyde_RT2	8.250547	8.103471				5.830296	8.788605	8.821896			7.84685		8.474808	7.825469	8.044309	7.775072	8.355032		8.92423	8.949897		8.872908	8.742993		3-Methoxybenzaldehyde_RT2	HMDB:HMDB31459	C 8H 8O 2	136.1	2.75	0.48
(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epivitamin D3 / (22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epicholecalciferol_RT1	7.298512	7.336931	7.619328	7.400937	7.555021		7.298606		7.309851	6.573948		7.826605	7.282619	7.327635	7.262711		6.59659	7.93206	7.155217			6.111373			(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epivitamin D3 / (22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epicholecalciferol_RT1	INCHIKEY:UKQNCFNXBITWKF-JUOPNIRESA-N	C 28H 42O 4	442.3	13.93	0.31
Tetrahydrocortisol_RT6				6.868567				7.671723			9.765052	7.827386							8.250175	7.758089		8.648056	7.877666	7.453956	Tetrahydrocortisol_RT6	HMDB:HMDB00949	C 21H 34O 5	366.2	12.81	0.07
Melilotoside C							5.243031												5.732755	6.333892	6.308469	6.512336	4.963432		Melilotoside C	HMDB:HMDB41466	C 47H 78O 16	898.5	14.11	0
5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT2															6.728333										5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT2	INCHIKEY:XOJWEJLMDBNZEF-ZHRDEZJISA-N	C 26H 30O 15	582.2	3.15	0.47
PS(P-16:0/17:2(9Z,12Z))_RT1									6.927618						5.536996				7.572804	6.154552			4.601877		PS(P-16:0/17:2(9Z,12Z))_RT1	INCHIKEY:YWVTZBUKNLTRRA-RENZNDBLSA-N	C 39H 72NO 9P	729.5	10.5	0.19
Kanokoside A	6.915751	6.962245	6.961535		5.6636	6.146098	4.805636	5.044583	6.283082								6.259161	6.095402	4.789364	4.404245					Kanokoside A	HMDB:HMDB35635	C 21H 32O 12	476.2	13.03	0
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT2							6.649809	6.060991	6.034892	6.635014	6.444472	5.740005			4.591506					4.972649	4.798407				(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT2	HMDB:HMDB33091	C 9H 12O 5	200.1	5.9	0
Droxidopa_RT1	8.127074	8.284637	8.073967	8.290594	8.605313	8.018158	8.441285	8.303698	8.420735	8.702331	8.17322	8.442209		7.756631	7.95963	8.440554	8.475348	8.080791	8.400542	8.404802	8.092657	8.315455	8.14023	8.101923	Droxidopa_RT1	HMDB:HMDB15627	C 9H 11NO 5	213.1	1.23	0.02
Quinestrol_RT3	6.716548		7.02094	6.454997		6.761371							6.653944		7.033781	7.051123	6.712691	6.858178							Quinestrol_RT3	CASNO:152-43-2	C 25H 32O 2	364.2	14.86	0.01
Scytophycin E_RT1	6.570694		6.948507			6.892598	4.859582	5.661119	4.816627				6.219177	6.967639	7.298076	7.455521	6.567854	6.819132	6.481102	6.443611	6.35502	6.554884	6.149822	5.063792	Scytophycin E_RT1	INCHIKEY:DSHVEBDLSYMWSX-UDSUECSASA-N	C 45H 75NO 12	821.5	13.94	0.02
N-Tetradecanoyl-DL-homoserine lactone_RT7		8.375197		8.725031	8.424415		7.864849		7.702179	7.791944								7.406307		7.625943	7.785406		7.392463	7.612392	N-Tetradecanoyl-DL-homoserine lactone_RT7	CASNO:98206-80-5	C 18H 33NO 3	311.2	10.79	0.38
30:5(12Z,15Z,18Z,21Z,24Z)_RT6							6.16268	5.726701	5.935792	5.756261		5.58653							5.381713		7.712236	5.654444	4.900988	5.73881	30:5(12Z,15Z,18Z,21Z,24Z)_RT6	INCHIKEY:SLPNZWQAANGGLR-WMPRHZDHSA-N	C 30H 50O 2	442.4	20.88	0.05
12,13S-EOT_RT13	5.483575	6.542704	7.150701	6.874945	7.124656	5.852856	6.777243	7.345707	6.755339	7.155945	6.883235	7.000621	7.246489	7.123841	7.283316	6.908471	5.604302	5.692782	7.024701	7.066449	7.198922	6.813631	6.498787	7.045243	12,13S-EOT_RT13	INCHIKEY:YZBZORUZOSCZRN-DSRRMRMISA-N	C 18H 28O 3	292.2	15.4	0.14
6-Methoxy-2-naphthylacetic acid	6.777761	6.745712	6.877747	6.728881	6.878901	6.923835	6.488829	7.059879	6.648571	6.844695	6.698128	6.860733	6.838075	6.786407	7.141484	7.018878	7.261043	7.225114	6.330488	6.695128	6.900347	6.535471	6.945536	6.200537	6-Methoxy-2-naphthylacetic acid	HMDB:HMDB60787	C 39H 37NO 12	711.2	8.86	0.1
LysoPC(20:3(5Z,8Z,11Z))_RT2	5.514799	5.946241	6.053933	5.44663	5.877375	6.242174	6.636138	6.910697	6.715717	6.26289	5.175941	6.703544	6.553503	6.474285	6.397962	6.26605	5.924223	6.505975	6.625081	7.050775	6.690542	7.002623	7.3627	7.09276	LysoPC(20:3(5Z,8Z,11Z))_RT2	HMDB:HMDB10393	C 28H 52NO 7P	545.3	13.89	0
NCGC00180623-02!(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone_RT2				4.819947	6.529885									6.511433	6.417105	6.532386	6.745471	6.197059							NCGC00180623-02!(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone_RT2	INCHIKEY:BZYKNVLTMWYEFA-ZJKJAXBQSA-N	C 19H 20O 10	408.1	7.62	0
14,15-EE-(8Z)-E_RT3	7.455688	7.164067	7.394516	7.374956	7.41201	7.149271	6.721735	6.832031	6.720917	6.661058	6.351904	6.678006	6.834556	7.034765	7.321877	7.050628	7.413856	7.571104	7.261787	7.112185	6.750262	6.862914	6.752819	6.538614	14,15-EE-(8Z)-E_RT3	CASNO:519038-93-8	C 20H 36O 3	324.3	10.58	0
Famciclovir_RT1	6.926817	6.95784	7.169803	7.437477	7.498394	6.995131	5.775343	5.253217	5.490317	4.91615		4.986938	6.636872	7.701356	7.358865	7.250009	6.613873	7.34832	4.197199						Famciclovir_RT1	CASNO:104227-87-4	C 14H 19N 5O 4	321.1	1.19	0
MGDG 37:8								4.425863		4.516383									4.196684	6.341843					MGDG 37:8	INCHIKEY:PNPZTIKSQUJPBL-NHEHXRNWSA-N	C 46H 72O 10	784.5	11.76	0.36
CerP 32:0_RT1	7.435907	6.350159	6.854891	6.768245	6.636308	6.896079	5.487152	5.522279	6.390381	5.910929		5.95836	7.363963	6.724574	8.369069	6.763716	8.006136	7.867601	4.686979	5.323775					CerP 32:0_RT1	INCHIKEY:WFRVRIUOFIEPGP-IOWSJCHKSA-N	C 32H 66NO 6P	591.5	10.72	0
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one_RT4						7.044319		7.665989				7.710767	7.263061					7.258441				7.68172		7.6723	7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one_RT4	HMDB:HMDB40326	C 11H 10O 3	190.1	10.97	0.51
Docosa-4,7,10,13,16-pentaenoyl carnitine_RT1	6.913333	6.63436	6.662362	6.893529	6.819766	6.660386	6.616183	6.561418	6.342928	6.347663	6.190233	6.392437	6.461208	6.714746	6.891434	6.551826	6.745152	6.81342	6.771101	6.855991	6.730513	6.729794	6.731165	6.438885	Docosa-4,7,10,13,16-pentaenoyl carnitine_RT1	HMDB:HMDB06321	C 29H 47NO 4	473.4	9.61	0.01
Pyridine N-oxide glucuronide_RT1	6.442226	6.794613	6.005636	6.368543		6.457873	7.190078	7.017526		7.274397	6.565973	6.938283				6.735204	5.565256	4.749095	6.10052	6.440528	6.793787	6.800208	6.390325	5.771824	Pyridine N-oxide glucuronide_RT1	HMDB:HMDB61177	C 11H 14NO 7	272.1	1.2	0.06
Isoamyl salicylate_RT6		7.583136			7.441784	7.341415	7.161957	7.240658	6.997723	7.732551	7.540279	7.580421	7.25437	7.465657	7.588795	7.383167	7.792892	7.798711	8.080174	8.151375	7.942267	8.084522	7.324489	7.378864	Isoamyl salicylate_RT6	HMDB:HMDB40225	C 12H 16O 3	208.1	11.26	0.01
N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfoxy)cholan-24-yl]-Glycine								6.439718		6.00418		5.585896							4.590178	5.283131	6.202178				N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfoxy)cholan-24-yl]-Glycine	INCHIKEY:JZLKXIMBAHDSBJ-FRVQLJSFSA-N	C 26H 43NO 9S	545.3	6.29	0.13
N-Acetyl-D-glucosaminyldiphosphodolichol_RT1	5.825908	6.033388	5.990807	6.263002	6.207254	5.925566	6.516526	6.133239	6.66007	6.573227	6.701905	6.529123	5.606947	5.9767	6.228616	6.045639	6.251908	5.907798	6.819789	6.406631	5.993362	6.628908	6.613781	6.551761	N-Acetyl-D-glucosaminyldiphosphodolichol_RT1	HMDB:HMDB01445	C 23H 43NO 12P 2	587.2	6.41	0.01
Malformin	6.952281	7.244792	7.434953	7.272265	7.417117	6.847751	7.283829	7.478917	7.222213	7.274454	7.483002	7.193627	7.036924	7.273162	7.361308	7.333469	6.980497	7.047452	7.17024	7.161105	7.126922	7.278649	7.216721	7.01183	Malformin	HMDB:HMDB29429	C 23H 39N 5O 5S 2	529.2	7.07	0.82
2-(1-Piperidyl)propan-2-ol_RT1	8.330775	8.338923		8.379202	8.36411	7.697043					8.509804	8.237022	7.454801	8.141963	8.332242	7.796043	7.975786	8.253078	7.920476	8.459044	8.495565				2-(1-Piperidyl)propan-2-ol_RT1	CASNO:934-90-7	C 8H 17NO	143.1	10.25	0.03
Typhasterol							6.747622	7.678545	6.643035	7.13437	7.164131	7.130205					4.223214		7.680997	7.447774	7.648469	7.146045	7.153513	7.062134	Typhasterol	INCHIKEY:SBSXXCCMIWEPEE-SELDZKRUSA-N	C 28H 48O 4	448.4	16.99	0
methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate_RT9		8.419005	7.782684	6.267744	7.016768		7.451366	7.793202	7.715679		7.323752	7.694873		5.268711	5.877401		7.050022			7.574958		7.690916	7.324228	7.402059	methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate_RT9	INCHIKEY:GSDDTQBCPWWRBN-GWENILSLSA-N	C 19H 32O 4	324.2	16.22	0.19
MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT2	6.897017	5.518905	7.200336		7.614663	7.267805	5.872395	7.414886	6.922785			7.299911	6.87133	7.623528		5.351219			6.711555	6.990734	7.29099	4.281929	7.530383	7.090082	MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT2	INCHIKEY:AFDGMGIAWGQKNZ-OFNKIYASSA-N	C 29H 37N 3O 6	523.3	9.59	0.42
4,6-Decadiyn-1-ol_RT9								9.073103									9.120945				9.146801				4,6-Decadiyn-1-ol_RT9	HMDB:HMDB38913	C 10H 14O	150.1	25.19	0.66
Evasterioside E_RT2	6.681141						5.841736		6.800446				6.883738	5.88678	6.931818		6.516744		6.160419		6.196098	6.90635	6.479972	6.383265	Evasterioside E_RT2	INCHIKEY:RUJMEHNWWBTFFU-LHZQERGRSA-N	C 37H 64O 13	716.4	15.26	0.09
Acoragermacrone_RT9						7.674777					7.808847														Acoragermacrone_RT9	HMDB:HMDB37069	C 15H 24O	220.2	26.92	0.55
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene_RT1																						7.167508			(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene_RT1	HMDB:HMDB35707	C 15H 22	202.2	0.81	0.47
Secologanin_RT4			5.806726				6.275471	5.929362	6.126824	5.491899	5.122295	5.805169		4.598681	5.660667	6.136921	5.766315	5.941038		6.41766		6.261922	6.327223	6.027766	Secologanin_RT4	CASNO:19351-63-4	C 17H 24O 10	388.1	12.27	0.01
9-KODE_RT23	4.276828	5.522539	6.085217	6.082859		5.617362	5.990703	6.484567	7.133825	6.203027		5.550095		4.585003		5.861195	6.053088		5.841256	5.686065	6.174813	6.590109	6.534405	6.023631	9-KODE_RT23	INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N	C 18H 30O 3	294.2	20.78	0.06
Alpha-dihydroartemisinin_RT5			6.937101			6.685759	8.35643			7.187402	7.315536	7.211225		6.998549	6.703291	6.818761	6.796326	8.083499	6.959334	7.608933	6.960986	6.98248		6.986273	Alpha-dihydroartemisinin_RT5	HMDB:HMDB60593	C 15H 24O 5	284.2	14.33	0.49
2-ene-Valproic acid_RT7															9.221917							9.510631			2-ene-Valproic acid_RT7	HMDB:HMDB13902	C 8H 14O 2	142.1	22.27	0.54
(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid_RT1	6.728808	6.994865	7.008892	6.290033	6.593133	7.077553							6.519973	7.459785	6.990313	6.892538	7.166288	7.28367							(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid_RT1	INCHIKEY:QGFDIKLPPWSQIY-ALCCZGGFSA-N	C 17H 28O 5	312.2	8.02	0
Stanozolol-d3_RT3						6.782124					6.695696		6.9547								7.552593				Stanozolol-d3_RT3	CASNO:88247-87-4	C 21H 32N 2O	331.3	9.5	0.67
MLS001158025-01!2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT5										6.973041		7.429522							7.112112	6.827916	4.619822			6.817515	MLS001158025-01!2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT5	INCHIKEY:PXNSDLLOUZIXME-UHFFFAOYSA-N	C 26H 26N 2O 7	478.2	15.6	0.05
Oxonantenine_RT4							7.012273	7.321657	7.307144		7.967226								6.607295		7.356766	7.387303	7.550386		Oxonantenine_RT4	HMDB:HMDB33367	C 19H 13NO 5	335.1	5.5	0.11
MLS000862196-01!BW 723C86_RT2							6.668382						6.486877							6.593432		6.300087			MLS000862196-01!BW 723C86_RT2	INCHIKEY:PYJBJMIBANAOFJ-UHFFFAOYSA-N	C 16H 19ClN 2OS	322.1	9.9	0.74
methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate_RT1	6.671303	6.822931	7.196083	7.08721	6.759936	6.750113	4.666638	5.38833					7.195596	6.376656	7.068309	6.178688	6.541837	6.829812	4.830129	5.440763	5.175592				methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate_RT1	INCHIKEY:AWZPWRYFAAHRSV-NABOWOGOSA-N	C 21H 34O 8	414.2	7.06	0
MLS001146613-01!_RT2	8.800185	7.100648	6.894	6.830825	6.948448	6.997644	7.209093	7.506307	7.448832	7.018405	6.855353	6.957107	7.058703	7.24516	7.964933	7.494392	7.026202	7.078671	7.32319	7.229692	7.31781	7.040459	6.954821	7.595063	MLS001146613-01!_RT2	INCHIKEY:YWKMPSBOOTVYHX-KBPBESRZSA-N	C 20H 23N 3O 4	369.2	15.64	0.58
MLS002172464-01!L-703,606 oxalate salt hydrate_RT5	7.371512			6.943885	7.201095	7.419754							5.082779	7.010686	6.976945	7.223282	7.665195		5.350743	4.356712					MLS002172464-01!L-703,606 oxalate salt hydrate_RT5	INCHIKEY:NJAUFRHNYIJKDW-AJUXDCMMSA-N	C 29H 33IN 2O 5	616.1	13.89	0.01
1,5-Dicaffeoylquinic acid_RT3	7.036697	6.438818	6.629329	6.558372	7.151323	7.789351	7.676455	7.61295	7.405637	7.397358	7.479464	7.605703	8.057271	7.124722	7.168615	7.262143	7.097617	7.77543	7.297621	7.318348	7.491676	7.723371	7.632713	7.411137	1,5-Dicaffeoylquinic acid_RT3	HMDB:HMDB30093	C 25H 24O 12	516.1	7.31	0.1
Benzyl beta-primeveroside_RT1		6.061658	6.401319		6.247664		6.151794	6.32307	5.887807		6.706828	5.637803	6.603636		6.818524		6.419871	6.355122		6.867102	6.440072	6.177442			Benzyl beta-primeveroside_RT1	HMDB:HMDB41190	C 18H 26O 10	402.2	6.85	0.85
1,2-Benzenedicarboxylic acid, dipropyl ester_RT2	7.220571	6.696609	7.041585	7.02262	6.995882					6.351145				7.059393	7.367024	10.01454		7.29965	7.074252	7.164743	6.449085				1,2-Benzenedicarboxylic acid, dipropyl ester_RT2	CASNO:131-16-8	C 14H 18O 4	250.1	8.69	0.19
Tricosanedioic acid_RT3	6.000379	5.483829	5.586359		5.066452	5.474703		4.819779	4.82007	4.769802				6.634486	6.346266	6.626425	6.4853	5.389963	5.183547	5.18558	5.068753	4.910625			Tricosanedioic acid_RT3	INCHIKEY:QJXPRGZXRIIGOP-UHFFFAOYSA-N	C 23H 44O 4	384.3	17.81	0.01
15-HETE-DA			6.382037	6.238127	6.693592	6.548595	4.801041	5.790648	6.038678	4.433546		4.590922	5.367153	6.538038	7.018484		6.24384	6.786729	6.469633	6.144094	7.667835	6.840462	7.088587	6.246808	15-HETE-DA	INCHIKEY:ZEUFFCDZMMBNBG-FZYBTBMFSA-N	C 28H 41NO 4	455.3	11.15	0.02
15-tetracosenal_RT1										4.745003										7.141711	4.456388	6.771096	7.143843	5.978644	15-tetracosenal_RT1	INCHIKEY:FOJRCTPWZIJOIP-KTKRTIGZSA-N	C 24H 46O	350.4	15.84	0
N-Dodecanoyl-DL-homoserine lactone_RT6	7.473402	7.445078	7.395864	7.486122	7.423678	6.373171	7.290037	7.616643	7.281943	7.561666	4.832469	6.008442	6.341883	7.595378	7.595471	7.450034	7.671402	7.757859	7.78647	7.733967	7.621057	7.722825	7.581301	7.059957	N-Dodecanoyl-DL-homoserine lactone_RT6	CASNO:18627-38-8	C 16H 29NO 3	283.2	20.95	0.12
8Z-Pentadecen-2-one_RT2		7.36792	7.507831	7.485089	7.295041	7.213922	7.293242	7.395929	7.249554	7.564431	6.984152	7.065306			7.628047			7.690016	7.727433	7.796034	7.693015		7.594532	7.340307	8Z-Pentadecen-2-one_RT2	INCHIKEY:ZKFXKERVFKDOLF-HJWRWDBZSA-N	C 15H 28O	224.2	3.33	0.41
L-2-Aminoadipate adenylate_RT1			4.830832				5.883645	6.26322	5.290914	5.736018	8.558463	5.440253		4.908898	5.005945		4.233713		5.879413	6.037686	5.676773		5.165876	5.629848	L-2-Aminoadipate adenylate_RT1	HMDB:HMDB06941	C 16H 23N 6O 10P	490.1	2.75	0
precorrin-1	6.723545	6.097991	5.834482	6.689321	6.687006	6.501105	5.579347	4.795913	5.445438				6.131946	6.879795	7.147169	6.378102	6.337757	6.260761	6.231995	5.480015	5.489475	5.076403			precorrin-1	INCHIKEY:CJLVUWULFKHGFB-NZCAJUPMSA-N	C 41H 46N 4O 16	850.3	9.71	0
5-(10-Nonadecenyl)-1,3-benzenediol_RT1			8.030752		8.379793								8.612696		8.695862	8.814241					8.824118	8.280268	7.990884		5-(10-Nonadecenyl)-1,3-benzenediol_RT1	HMDB:HMDB39865	C 25H 42O 2	374.3	16.45	0.61
Acacetin 7-(4'''-acetylrutinoside)	6.341482	6.337584	6.080724	6.472679	5.793861									5.573997	5.855193	6.191203	6.582604	6.327087							Acacetin 7-(4'''-acetylrutinoside)	INCHIKEY:QZOBONFUOPKXNI-XBBPDVRASA-N	C 30H 34O 15	634.2	8.6	0
Endoxifen sulfate	6.151719	5.856567	6.19558	5.642969	6.115506	6.534788	6.990446	7.077523	6.994651	6.968304	7.096031	7.175772	6.455732	6.066166	6.911724	6.463658	5.89511	6.880817	7.154866	6.93358	7.301146	7.213668	6.997746	7.131967	Endoxifen sulfate	HMDB:HMDB61140	C 25H 27NO 5S	453.2	7.73	0
11-deoxy-11-methylene-15-keto-PGD2_RT1		9.879202	9.995323	9.897198	9.970471								9.827534	9.761632	9.940564			9.890993		10.21756	10.24673		10.0525		11-deoxy-11-methylene-15-keto-PGD2_RT1	INCHIKEY:SAAKCJFTIGHOEX-WQXLGBCHSA-N	C 21H 32O 4	348.2	7.2	0.24
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate_RT1	6.686872	6.434687	6.379704	5.614171	5.582417	6.837385								4.616136		6.496596	6.42245								Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate_RT1	HMDB:HMDB35136	C 15H 24O 7	316.2	13.89	0
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene_RT4	8.262606			8.213699		7.544249	7.379221		7.782981		7.417616			7.613464									7.876571		2-Ethoxy-1-methyl-4-(1-methylethyl)benzene_RT4	HMDB:HMDB37272	C 12H 18O	178.1	10.98	0.68
MLS001304044-01!_RT3												6.834263							7.227425						MLS001304044-01!_RT3	INCHIKEY:KWMXKEGEOADCEQ-OIBNZEGGSA-N	C 18H 36Cl 2N 2O 6S	478.2	10.3	0.53
PS(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)_RT2				5.925978			8.036934		7.714306		8.235118	7.8528			7.566319		6.241163		7.639641		8.94382	7.359298	7.934581	8.113147	PS(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)_RT2	INCHIKEY:FBWAVIDBZKJEKS-FHPNQFJXSA-N	C 38H 64NO 10P	725.4	13.42	0.09
Genistin_RT8			8.192688	7.610647							5.148647			7.142699				7.586062	6.128016		7.323456				Genistin_RT8	CASNO:529-59-9	C 21H 20O 10	432.1	12.57	0.8
Cluster of Acetyl-N-formyl-5-methoxykynurenamine_RT1	7.009915	7.499377	7.063381	7.535186	7.68547	7.781601	8.563452	8.257334	8.134068	8.206462	8.274135	8.029968	7.483174	7.766594	8.03931	8.494082	8.442281	8.481251	8.510087	8.428734	7.89809	8.410686	8.028838	7.630369	Cluster of Acetyl-N-formyl-5-methoxykynurenamine_RT1	HMDB:HMDB04259	C 13H 16N 2O 4	264.1	1.15	0
Acetyl-N-formyl-5-methoxykynurenamine_RT1	6.964426	7.490793	7.063381	7.513443	7.625678	7.771233	8.563452	8.25674	8.117417	8.196039	8.274135	8.029968	7.470467	7.721466	7.990316	8.463273	8.427368	8.474567	8.510087	8.421813	7.859339	8.399685	8.027717	7.630369	Acetyl-N-formyl-5-methoxykynurenamine_RT1	HMDB:HMDB04259	C 13H 16N 2O 4	264.1	1.15	0
1'-Acetoxyeugenol acetate_RT1	6.007495	5.790981		6.223897	6.794774	6.154354	6.749349	6.077779	6.718684	6.646771	6.260965	4.899063	5.94311	6.760894	7.067402	7.329663	6.970607	6.665104	6.087572	6.743797	6.829357	6.958503	5.44027		1'-Acetoxyeugenol acetate_RT1	HMDB:HMDB36544	C 14H 16O 5	264.1	1.1	0.17
Perlolyrine	6.007495	5.790981		6.223897	6.794774	6.154354		5.393003	6.709422	6.58145			5.94311	6.760894	7.067402	7.329663	6.970607	6.665104		6.627683	6.829357	6.808824	5.44027		Perlolyrine	HMDB:HMDB30327	C 16H 12N 2O 2	264.1	1.01	0.21
PE(O-16:0/18:4(6Z,9Z,12Z,15Z))_RT1	6.232153	6.088341	6.392559	5.701475	6.683237	7.031401	6.378461		6.694484	4.995451			7.222369	6.947154	6.827215	7.173206	5.813798	4.750677	6.14039	4.626195		4.635188			PE(O-16:0/18:4(6Z,9Z,12Z,15Z))_RT1	INCHIKEY:HWMCSPOCDOXKAG-HLDJSSOUSA-N	C 39H 72NO 7P	697.5	10.61	0.01
2,4,6-Triethyl-1,3,5-trioxane_RT2	5.549896		7.887714	7.949883	7.894062		8.459355	8.410586	7.986034		7.781731		8.038138		5.845286	5.253605	7.859557	8.030129	8.564731	8.633429	7.87315	8.577841	8.341659	8.33621	2,4,6-Triethyl-1,3,5-trioxane_RT2	HMDB:HMDB34040	C 9H 18O 3	174.1	14.05	0.12
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol_RT9	8.130228	7.954943	7.300731	7.362815	7.675998					6.88799		7.784457	7.776839	7.485215	7.492624	7.548876	8.249599	8.379708	7.346967	7.595755	7.945512	6.70875			(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol_RT9	HMDB:HMDB31963	C 18H 30O 5	326.2	10.74	0
PC(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))																						6.540961	7.191001	5.297073	PC(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))	HMDB:HMDB08717	C 54H 96NO 8P	917.7	16.15	0
Hydralazine acetone hydrazone_RT9			7.319011		7.793148																				Hydralazine acetone hydrazone_RT9	HMDB:HMDB60606	C 11H 12N 4	200.1	13.78	0.53
1,2,3-Propanetricarboxylic acid_RT3										7.374722	6.984051						6.742978		6.965584	8.090319					1,2,3-Propanetricarboxylic acid_RT3	HMDB:HMDB31193	C 6H 8O 6	176	9.6	0.12
Hydromorphone-3-glucoside_RT2										6.652002	7.181068	7.066982										5.162825		6.663624	Hydromorphone-3-glucoside_RT2	HMDB:HMDB61144	C 23H 29NO 8	447.2	4.33	0
1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorcholecalciferol	7.676262	7.784532	7.652458	7.538763	7.938836	8.055032	7.161848	7.071126					7.124205	7.725467	7.38909	8.236105	8.070081	7.891756	7.031068			7.253948	6.810933	6.409318	1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorcholecalciferol	INCHIKEY:RWBIHPUGBYXCAN-KPJOBTTESA-N	C 26H 43O 5P	466.3	14.9	0
Cyclopentasiloxane, decamethyl-_RT1							9.774036		9.728758				9.482156			9.626086			9.964264	9.863512					Cyclopentasiloxane, decamethyl-_RT1	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	0.56	0.08
NCGC00169050-02![3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate_RT3								6.398038	4.810635	6.087042	5.511904	6.078177							5.895432	6.584103	6.148775	6.475338	6.493667	6.318379	NCGC00169050-02![3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate_RT3	INCHIKEY:YYIPXGSVFFKMDD-UHFFFAOYSA-N	C 29H 38O 17	658.2	13.95	0
Endomorphin-1_RT1	7.075833		6.730729			6.753166	6.761979	6.638258	6.38702	6.634695	6.828582	6.666773	6.183612	7.364095					6.479103	6.461662	6.214923	6.671078	6.497393	6.739532	Endomorphin-1_RT1	HMDB:HMDB05773	C 34H 38N 6O 5	610.3	9.38	0.28
MGDG 40:10_RT2			5.662906										6.925765												MGDG 40:10_RT2	INCHIKEY:KLJQMEJNQGEHEC-UTTJQLCLSA-N	C 49H 74O 10	822.5	17.23	0.5
2''-Methoxy-(S)-oleuropein							6.441985	6.116541	5.350078	4.887742	5.659909	5.973196							6.352031	6.259173	6.004826	5.016502	5.467505	5.780582	2''-Methoxy-(S)-oleuropein	HMDB:HMDB35445	C 26H 34O 14	570.2	7.76	0
MG(20:1(11Z)/0:0/0:0)_RT1																		6.57363	6.728176	6.643469	6.727664	6.494435			MG(20:1(11Z)/0:0/0:0)_RT1	HMDB:HMDB11573	C 23H 44O 4	384.3	12.63	0
Peonidin 3-rutinoside_RT8																								6.907273	Peonidin 3-rutinoside_RT8	INCHIKEY:ONQVTPMFYSRRLL-XPBTXNSHSA-O	C 28H 33O 15	609.2	8.28	0.47
NCGC00385416-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate	6.36054	6.436776	5.993675		6.54142	6.623568	6.602572	6.6731	6.551561	6.743342	6.453285	6.762628		5.937353	6.439015	5.745281	5.445719	5.170996	6.664554	6.309602	8.269465	6.137424	5.107217		NCGC00385416-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate	INCHIKEY:GQNUDXCKVPLQBI-RIZNJZHTSA-N	C 34H 46O 17	726.3	11.01	0.05
10R-HpODE_RT8			7.420672				7.717155		7.537372				7.212163			7.607574					7.033409				10R-HpODE_RT8	INCHIKEY:YONQBPOWOZLKHS-HLGVZOAESA-N	C 18H 32O 4	312.2	10.97	0.33
Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside_RT2	5.538754	6.539336	6.207234	5.973636		5.770281							6.580925					5.000369							Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside_RT2	INCHIKEY:SPHYILLAWJQCEK-HJXDNURLSA-N	C 36H 46O 20	798.3	8.64	0.02
Sea Nine - 211_RT2	7.477496	7.2301	6.967576	7.001201	7.274917		7.747904	7.270013	7.606999		7.36944		6.097374	7.15725	7.500049	6.85849	7.680321	7.254928	5.752794	7.289702	5.74936	7.775653	7.879808	7.78944	Sea Nine - 211_RT2	CASNO:64359-81-5	C 11H 17Cl 2NOS	281	2.74	0.07
MLS001074098-01!_RT1	4.331419				5.298324		7.066949		6.897433	6.918288	7.262511	7.110238	6.093572	5.297057	5.920677	5.515082	5.194333	5.738564	7.1197	7.152975	7.099124	6.944466	7.011563	6.956383	MLS001074098-01!_RT1	INCHIKEY:PQCAUHUKTBHUSA-UHFFFAOYSA-N	C 7H 5N 3O 2	163	7.11	0
5,12-diepi-12-F2t-IsoP_RT1	4.964056	5.122483	5.314424	5.367771	6.286423	5.722005			5.553669				5.877513	6.575679	6.057528	6.035156	6.370913	6.393365	4.19826	4.025908	5.793044				5,12-diepi-12-F2t-IsoP_RT1	INCHIKEY:ZOCFIYOANZRNDX-OVKYPMIZSA-N	C 20H 34O 5	354.2	7.6	0
3'-demethyletoposide	5.777897	5.119434	4.801553	5.757887	6.372921	5.445926	5.721197	5.943987	6.153488	5.250187	5.649425	5.339198		6.480156	5.601639	6.179579	6.553386	6.411365	6.405967	6.363814	7.639461	6.171616	6.703787	4.774055	3'-demethyletoposide	HMDB:HMDB61028	C 28H 30O 13	574.2	8.42	0.11
Phe-Pro	8.22916	7.154543	7.087027	8.11947	7.284853	8.145495	6.668826	6.421754	6.259666	6.951637	6.297564	6.362438	6.634529	7.175781	7.007698	8.245368	7.442639	7.477857	6.852478	6.893342	6.914789	6.867522	6.833514	6.921992	Phe-Pro	INCHIKEY:WEQJQNWXCSUVMA-UHFFFAOYSA-N	C 14H 18N 2O 3	262.1	5.96	0
NCGC00347866-02!N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide							5.571225	6.727778	6.495406	6.615258	6.760549								6.602332	6.172061	6.256576	6.130984	6.342282	6.291779	NCGC00347866-02!N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide	INCHIKEY:PCMUPOUDXMFDRE-UHFFFAOYSA-N	C 21H 22N 2O 9	446.1	12.81	0
N-Acetyl-D-phenylalanine	5.97095	5.491271	6.303958	6.418986	6.431925		5.934228	6.498404	6.362772	6.628168	6.208026	6.352317	5.996313	6.154979	6.111172	5.249287	5.56872	6.126862	6.587294	6.403654	6.007144	6.195352	5.921561	5.430428	N-Acetyl-D-phenylalanine	INCHIKEY:CBQJSKKFNMDLON-SNVBAGLBSA-N	C 11H 13NO 3	207.1	1.21	0.4
C.I. Solvent Red 80_RT5	7.119192	6.711527	6.864942		7.935175		6.753197		7.099971	7.743292	7.379857	7.342694		7.394913	7.925616				6.994826	6.895096	7.395899	6.868559	7.245759	7.492267	C.I. Solvent Red 80_RT5	HMDB:HMDB37521	C 18H 16N 2O 3	308.1	9.67	0.23
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT4							6.351695													7.705073	7.100449				PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT4	INCHIKEY:QMCWOGICYCFNBF-BWHZRABLSA-N	C 47H 82NO 8P	819.6	18.61	0.02
DG(16:0/18:3(9Z,12Z,15Z)/0:0)_RT2				4.874825										6.425852	5.486386								5.357451		DG(16:0/18:3(9Z,12Z,15Z)/0:0)_RT2	HMDB:HMDB07105	C 37H 66O 5	590.5	18.88	0.08
Cyclopentasiloxane, decamethyl-_RT9																							9.769187		Cyclopentasiloxane, decamethyl-_RT9	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	26.85	0.47
PG	4.605839	5.421788		5.43448		6.031075			5.63973			5.476431				5.43664	5.090618	5.374171	5.694238	6.363594	6.975582	5.9766	6.153574	5.009339	PG	INCHIKEY:AFYVWQWWQKSZEV-ZSOYRCJWSA-N	C 46H 95O 8P	806.7	11.01	0.02
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a-homo-20-epivitamin D3 / (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a-homo-20-epicholecalciferol_RT2			5.217656				6.669612	6.53108	6.276356	6.590276	6.0809	6.426192	6.836844						6.320741		6.797607	6.245438	6.394069	6.724338	(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a-homo-20-epivitamin D3 / (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a-homo-20-epicholecalciferol_RT2	INCHIKEY:BEIORBOOYCCRTP-ITAHSPAWSA-N	C 30H 50O 4	474.4	14.86	0
Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate_RT2		7.092872						6.062041				7.8981		6.85873		6.757059					7.672556		7.204791	7.817773	Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate_RT2	HMDB:HMDB31979	C 23H 28O 3	352.2	8.33	0.72
Calcitroic acid _RT1	8.689075			8.553411		8.723595					8.099479				8.679293	8.910871		8.577709	8.288247						Calcitroic acid _RT1	HMDB:HMDB06472	C 23H 34O 4	374.2	15.18	0.39
Cyclopentasiloxane, decamethyl-_RT5						9.507019																			Cyclopentasiloxane, decamethyl-_RT5	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	8.81	0.47
NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid_RT6										6.645628		6.473262													NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid_RT6	INCHIKEY:QFZISQBFEIXWDM-UTLPMFLDSA-N	C 18H 30O 6	342.2	15.57	0.02
Methylthiomethyl 2-methylbutanethiolate_RT2		7.109175			7.159114		7.130389	7.820693	6.999676	7.342525		7.34298	7.540541				7.081638		7.241374		7.135869		7.177752	7.732821	Methylthiomethyl 2-methylbutanethiolate_RT2	HMDB:HMDB31714	C 7H 14OS 2	178	9.5	0.65
N-(1-Deoxy-1-fructosyl)leucine_RT5				7.385327	7.499976	7.201662	7.704853	7.574723	7.537788	7.542067	7.600733	7.548227	6.41104	7.167998	7.351341		7.653264		6.914032	7.357562	6.676687		7.382372	7.724236	N-(1-Deoxy-1-fructosyl)leucine_RT5	HMDB:HMDB37840	C 12H 23NO 7	293.1	13.58	0.03
L-Asparagine_RT12	7.55081	7.499043	7.305716	7.549987	7.431834	7.325687	7.972447	8.037359	7.788601	8.490892	8.131509	7.619516	7.888351	7.799614	7.887309	8.22254	8.089643	8.003239	7.871922	7.827941	7.764874	8.017982	7.943202	7.751019	L-Asparagine_RT12	CASNO:70-47-3	C 4H 8N 2O 3	132.1	20.75	0
Isoscoparin 2''-O-ferulate_RT2			7.816763	8.202927			8.383279		8.226089		8.043352	8.284151	8.187427		7.460009	7.398516	8.186913		8.349751			8.384764	8.341964	8.361241	Isoscoparin 2''-O-ferulate_RT2	INCHIKEY:DHXHQFPPCWRLFJ-OGPBASHVSA-N	C 32H 30O 14	638.2	14.69	0.48
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene_RT3	7.002536	7.454374	6.857238	6.427468		6.814779	7.074183	6.798345	6.877735	6.704361	7.167994	6.793771	5.370292	6.601658	6.612694	7.398032			6.992269				6.878855	7.492053	1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene_RT3	HMDB:HMDB37740	C 16H 26	218.2	15.74	0.43
lysoDGTS 22:6_RT1	6.914149	6.529731	6.424441			7.155703	5.086508		6.618539	6.611609			6.525018	4.897591	4.84756			7.356338							lysoDGTS 22:6_RT1	INCHIKEY:TVULBRZJPSBHNJ-BUHCESQUNA-N	C 32H 51NO 6	545.4	14.67	0.36
7,8,7',8'-Tetradehydroastaxanthin_RT2																	7.123642		6.667573	6.734564		6.992257			7,8,7',8'-Tetradehydroastaxanthin_RT2	INCHIKEY:NNUVZGQKBVLNIO-JKISVVIKSA-N	C 40H 48O 4	592.4	9.92	0.51
Spirapril_RT2							6.610038		6.598378		6.95514	7.059772		4.253148						6.979441	6.723977	6.87841	6.530518	6.703129	Spirapril_RT2	HMDB:HMDB15438	C 22H 30N 2O 5S 2	466.2	10.5	0.01
Zymonic acid_RT2																						6.934712			Zymonic acid_RT2	HMDB:HMDB31210	C 6H 6O 5	158	7.1	0.47
Homodihydrocapsaicin_RT3	6.33881	6.649312	6.378186		7.16133	6.643844	5.84717	6.680211	5.401668	6.580692	7.396556	6.254573		6.053505	4.927556	5.978044	6.743958	6.724678	6.831354				5.463686	4.686173	Homodihydrocapsaicin_RT3	HMDB:HMDB36330	C 19H 31NO 3	321.2	14.76	0.12
DGTS 34:5_RT1							5.459761	5.542642		5.463289		5.252775	6.900441						5.307158	5.239817	4.602034	5.780658	4.905468	6.518896	DGTS 34:5_RT1	INCHIKEY:NOUVYOIVINHHIB-AYTJEHEYSA-N	C 44H 75NO 7	729.6	15.29	0.19
2-Tetradecanone_RT7							7.512589	6.815952	7.276973	6.618941		6.103563								6.580396		6.6331		7.788598	2-Tetradecanone_RT7	HMDB:HMDB30924	C 14H 28O	212.2	16.55	0.01
1alpha-hydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1alpha-hydroxy-2beta-(5-hydroxypentoxy)cholecalciferol							6.499461													5.565106	6.269997				1alpha-hydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1alpha-hydroxy-2beta-(5-hydroxypentoxy)cholecalciferol	INCHIKEY:YXMNIRSKBIHHNP-CHOXOBMVSA-N	C 32H 54O 4	502.4	12.89	0.36
Asterosterol			7.265322	7.2049	7.566442	7.115447		7.60334	7.463273				7.07139	7.013064	7.008418	6.924448		7.125844	7.399055	7.322058	7.411842	7.191232	7.255746		Asterosterol	HMDB:HMDB35845	C 26H 42O	370.3	11.77	0.08
Proparacaine HCl_RT1			6.224505					7.033616		7.00157		4.556514			4.541156				6.456379	3.961606	5.355864	4.838469			Proparacaine HCl_RT1	INCHIKEY:BFUUJUGQJUTPAF-UHFFFAOYSA-N	C 16H 27ClN 2O 3	330.2	7.93	0.57
Docosanamide_RT1																				7.560319			6.932681		Docosanamide_RT1	HMDB:HMDB00583	C 22H 45NO	339.4	14.5	0.52
Anandamide (18:4, n-3)_RT3	6.609948	6.511796		6.480443									6.099197	6.489308				6.766424	4.262627	4.384284	4.840772				Anandamide (18:4, n-3)_RT3	INCHIKEY:BSEHZAIYCIVZNE-LTKCOYKYSA-N	C 20H 33NO 2	319.3	12.65	0.31
Villinol_RT1	7.728022	7.60562	7.945525	7.875723	7.779436	7.924582	7.077494	7.089798	6.973142	7.062987	7.065053	7.307528	7.452685	8.00471	7.70004	7.56604	7.674756	7.739454	6.553848	7.0002	7.37275	7.038954	6.792635	6.850252	Villinol_RT1	INCHIKEY:GMVHFTVCPPCMGW-UHFFFAOYSA-N	C 24H 22O 8	438.1	1.33	0
Furazolidone_RT1								7.147062	4.825728	4.792252		4.912162	5.503537	6.188114	5.919875	4.657142	6.750196			6.857519	6.914951	6.7106	7.627097	7.493516	Furazolidone_RT1	CASNO:67-45-8	C 8H 7N 3O 5	225	2.03	0.02
BENIDIPINE HCl_RT4							7.176221		7.070422	6.585068	7.344473	7.104527							6.878184	6.459095	6.879755		6.732366		BENIDIPINE HCl_RT4	INCHIKEY:IEQUDZMRAGKBCG-BGTQWXJCSA-N	C 28H 31N 3O 6	505.2	9.03	0
Kuwanon Y_RT2								6.824893												6.050994					Kuwanon Y_RT2	HMDB:HMDB33296	C 34H 30O 9	582.2	15.51	0.51
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))							5.904757		5.561511													6.362906	6.907387	6.648235	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))	HMDB:HMDB09690	C 45H 70NO 8P	783.5	14.06	0
9,12,13-TriHOME(10)_RT7	7.617478															7.6178		7.399635	7.219494	7.624215	7.097815		7.290092		9,12,13-TriHOME(10)_RT7	INCHIKEY:MDIUMSLCYIJBQC-BUHFOSPRSA-N	C 18H 34O 5	330.2	11.92	0.11
Carbobenzyloxy-L-alanyl-L-norleucine methyl ester_RT2	6.330923		4.86254	4.832379	5.497698	6.111081			6.192561	6.484486		6.845056	6.347595	6.999822	6.6615	6.619308	7.126848	6.880741	6.581302	6.576352	6.642072	7.085152	7.137916	6.794646	Carbobenzyloxy-L-alanyl-L-norleucine methyl ester_RT2	CASNO:76264-04-5	C 18H 26N 2O 5	350.2	8.85	0.02
Hexaacetylpyracanthoside_RT4					7.851168																				Hexaacetylpyracanthoside_RT4	INCHIKEY:NJOSVEIEKGHQHF-SZNYORMKSA-N	C 33H 34O 17	702.2	18.29	0.47
3-capryl propionic acid_RT3		7.776364	7.811955	7.825357		7.436701	7.709145	7.763682	7.570064	7.161104	7.43959		7.418429	7.794871		8.263658		7.914759							3-capryl propionic acid_RT3	INCHIKEY:KBWRWCSRYCKEOR-UHFFFAOYSA-N	C 11H 20O 3	200.1	8.01	0.15
Cluster of PGP(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT3							6.123339	6.887533											5.468361	6.80379	6.926528	6.128534	5.827204		Cluster of PGP(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT3	HMDB:HMDB13558	C 46H 80O 13P 2	902.5	12.63	0.02
PGP(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT3								6.602707													6.161057				PGP(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT3	HMDB:HMDB13558	C 46H 80O 13P 2	902.5	12.63	0.53
Tuberoside A (Allium tuberosum)_RT3								6.887533												6.80379	6.926528				Tuberoside A (Allium tuberosum)_RT3	HMDB:HMDB35481	C 45H 74O 18	902.5	12.64	0.11
PE 38:10_RT2							6.730192		6.789605	7.119956		6.915444							6.731177		6.977494	7.065677		6.928062	PE 38:10_RT2	INCHIKEY:YAAKSDUNSVRAPY-XPGNTNPONA-N	C 43H 66NO 8P	755.5	11.39	0.09
Oolongtheanin_RT1	6.849548	7.112261	7.578688	7.410299	6.862932	7.182975				4.743326			7.224463	7.509068	7.022278	7.373634	6.941488	7.22425							Oolongtheanin_RT1	HMDB:HMDB38858	C 36H 28O 17	732.1	8.07	0
16,17-epoxy-DHA_RT1	6.687002	6.600077	6.562308	6.530468	6.400485	6.458301	6.463381	6.32242	6.253425	6.220403	6.247151	6.678605	6.109848	6.863408	6.336209	6.704061	6.784359	6.764598	6.581356	6.727541	6.6482	6.526547	6.609473	6.426105	16,17-epoxy-DHA_RT1	INCHIKEY:XLYRHVKBJYDBOS-HXSPUPMESA-N	C 22H 30O 3	342.2	9.6	0.14
O-palmitoylcarnitine_RT5	7.589073		7.639454						7.014727	7.503498					7.519185	7.656063				7.706605	7.238167	6.910621			O-palmitoylcarnitine_RT5	INCHIKEY:XOMRRQXKHMYMOC-UHFFFAOYSA-N	C 23H 45NO 4	399.3	15.72	0.61
Neopetasitenine_RT2	6.516077	5.960537	5.851741	6.589972	6.575715	6.441875	6.753507	6.476864	6.754865	7.048045	6.595471	6.747243		6.585372	6.614196	6.326822	6.118107	4.836178	6.597322	6.312142	6.539461	6.62768	4.618182	5.780654	Neopetasitenine_RT2	HMDB:HMDB30329	C 21H 29NO 8	423.2	9.68	0.32
17a-Estradiol_RT5		7.160364		6.95599	7.070026								7.556819	7.554457	7.797259			7.724068							17a-Estradiol_RT5	HMDB:HMDB00429	C 18H 24O 2	272.2	11.83	0
MLS001140278-01!(2S)-2-[[(2R)-3-methylsulfanyl-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT1		5.945307	5.638952	5.192827	6.441424		7.16473	6.629859	6.957196	7.052804	6.724254	6.78177	5.928288	5.201413	6.213082	5.974188	5.265796	5.256491	6.963964	6.155589	6.384893	6.810522	6.362885	5.114234	MLS001140278-01!(2S)-2-[[(2R)-3-methylsulfanyl-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT1	INCHIKEY:MUJISGBIDQPIEC-GOTSBHOMSA-N	C 29H 30N 2O 7S	550.2	1.17	0.02
Asn-Gly-Arg_RT1	6.80444	6.717644	6.924957	6.825637	6.761047	6.478462	5.716379	4.800622	6.393719	4.720585	4.834194	4.945958	6.169249	6.636825	6.8714	6.442016	5.821906	5.743006	5.000969	5.870535	4.475638		6.043198		Asn-Gly-Arg_RT1	INCHIKEY:DDPXDCKYWDGZAL-UHFFFAOYSA-N	C 12H 23N 7O 5	345.2	7.27	0
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene_RT4		8.176139	8.211307	8.208754	8.189991			8.247806	8.10875	8.343991	7.959582	8.040584	7.837329	8.030967	8.178164	8.168853	8.593325	8.194813	8.259025	8.281671	8.274454	8.275661	8.272562	8.18837	4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene_RT4	HMDB:HMDB30600	C 19H 20O 4	312.1	23.78	0.5
Cluster of 3-hydroxytetradecanoylcarnitine_RT6	7.392206	7.598581		7.413886	6.640641	7.40628	7.041669		8.199799	8.009864			7.971108	8.029293	7.953737	8.003852	7.514437								Cluster of 3-hydroxytetradecanoylcarnitine_RT6	INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N	C 21H 41NO 5	387.3	15.74	0.1
3-hydroxytetradecanoylcarnitine_RT6		7.326488											7.549427	7.710083	7.953737										3-hydroxytetradecanoylcarnitine_RT6	INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N	C 21H 41NO 5	387.3	15.74	0
N-palmitoyl methionine_RT1	7.392206	7.266549		7.413886	6.640641	7.40628	7.041669		8.199799	8.009864			7.971108	8.029293		8.003852	7.514437								N-palmitoyl methionine_RT1	INCHIKEY:FCVASHHBGGKTGT-IBGZPJMESA-N	C 21H 41NO 3S	387.3	15.61	0.44
Pro-Arg_RT1	6.599936	6.547428	6.371353	6.595092	6.646436	6.235139	5.962709	5.082681	6.076586	6.529797	5.591293	5.44878	6.011788	10.0413	6.291141	9.494915	6.842019	6.63704	6.282868	6.439835	6.223391	5.787968	5.607443	5.427962	Pro-Arg_RT1	INCHIKEY:HMNSRTLZAJHSIK-UHFFFAOYSA-N	C 11H 21N 5O 3	271.2	2.81	0.18
Rofficerone_RT3			6.880097	6.737991	6.860192				7.055962	6.494647			7.318854	8.029086	7.417371	8.04989	7.276566	7.528295							Rofficerone_RT3	HMDB:HMDB39642	C 30H 48O 2	440.4	14.4	0
Prazepam_RT6		6.902901	6.882905	5.136162		6.631978				8.37876	7.62577	7.998734	7.446897				7.38324	6.595913						7.787313	Prazepam_RT6	CASNO:2955-38-6	C 19H 17ClN 2O	324.1	12.58	0.05
Sachaliside 2_RT1			7.099456	6.871802								6.867051							7.101765			6.748741	7.009154	6.872894	Sachaliside 2_RT1	INCHIKEY:DUZQFCJYWSXVJS-UEFZQHQLSA-N	C 30H 32O 12	584.2	9.92	0.33
Isobutyl salicylate_RT4															9.315747						9.565481				Isobutyl salicylate_RT4	HMDB:HMDB36432	C 11H 14O 3	194.1	3.97	0.54
6-Methylheptan-2,4-dione _RT4	5.982615	8.027133	7.775057	8.246737	8.156868	7.050934	8.526995	7.979913	6.702625	8.45627	8.178403		7.394551	6.856586	7.862292	7.99594	7.200888	7.30033	8.689888	8.74144	7.691449	8.653612	8.261114	8.454121	6-Methylheptan-2,4-dione _RT4	INCHIKEY:IGMOYJSFRIASIE-UHFFFAOYSA-N	C 8H 14O 2	142.1	11.03	0.56
Dictyolene_RT2	6.235295	7.682015	7.498534		6.631073	5.383927	7.16832	8.205031	7.078252	6.936508		7.186803	6.435845	6.817405	6.827413	6.460207	6.865421	6.992968		7.924311	7.575509	7.110094		7.557313	Dictyolene_RT2	INCHIKEY:YUHUOUBGCGOZNO-AEEMCCEDSA-N	C 20H 32O	288.2	14.78	0.52
PS(16:0/12:0)_RT1			4.849974		5.103883			6.006001		5.891337			6.511288					5.919198		6.281916	5.756474	6.986556	5.195141	5.781367	PS(16:0/12:0)_RT1	INCHIKEY:KNOPYJGNXYXCKG-JSOSNVBQSA-N	C 34H 66NO 10P	679.4	11.34	0.52
Cluster of Nebrosteroid L_RT1	8.636699	9.103421	9.1903	9.55136			6.216934		7.398891				9.069208				9.240973	6.947859							Cluster of Nebrosteroid L_RT1	INCHIKEY:IBIAIUYXFVWVBU-VGBUTIAVSA-N	C 30H 46O 4	470.3	10.62	0.08
Nebrosteroid L_RT1	8.636699	9.103421	9.1903	9.55136					7.043092				9.069208				9.240973								Nebrosteroid L_RT1	INCHIKEY:IBIAIUYXFVWVBU-VGBUTIAVSA-N	C 30H 46O 4	470.3	10.62	0.09
TG(8:0/8:0/8:0)_RT3							6.216934		7.14649									6.947859							TG(8:0/8:0/8:0)_RT3	HMDB:HMDB11187	C 27H 50O 6	470.4	10.95	0.32
N-stearoyl tryptophan_RT2	6.901307	6.83012	6.817855	6.873116			6.216934		7.398891				6.925283				6.922869	6.947859							N-stearoyl tryptophan_RT2	INCHIKEY:QZMGCBALCCFOPR-MHZLTWQESA-N	C 29H 46N 2O 3	470.4	10.79	0.14
3-Methyl-3-hydroxypentanedioate_RT3	7.802259		7.438305	7.14995	7.239573						7.823584		7.381028				7.165057								3-Methyl-3-hydroxypentanedioate_RT3	HMDB:HMDB59737	C 6H 8O 5	160	9.48	0.39
26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxycholecalciferol_RT2													7.351859		7.237928		8.469819		7.415712	7.480042			7.45981	7.315112	26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxycholecalciferol_RT2	INCHIKEY:ZYXIQECYCPWNAB-USUCBHPASA-N	C 27H 38F 6O 3	524.3	10.05	0.48
12-amino-dodecanoic acid_RT5							7.207002	7.433346		7.281315	6.778068	6.995197				6.869871				8.000997	7.280919		7.549215	7.29989	12-amino-dodecanoic acid_RT5	INCHIKEY:PBLZLIFKVPJDCO-UHFFFAOYSA-N	C 12H 25NO 2	215.2	15.07	0.11
PI(P-16:0/14:0)	6.602259	7.029877	7.134694	7.272705	7.366047	7.12908	5.782334	6.266728					7.380046	7.143437	7.330437	6.742635	6.472066	7.023662	7.055653	6.666416	6.865902	6.614043	6.250541	6.17691	PI(P-16:0/14:0)	INCHIKEY:CAFTXOCGNOUVRZ-XRIZYYFXSA-N	C 39H 75O 12P	766.5	13.79	0
L-Phosphoarginine_RT3	5.758201	6.119737	6.313291	6.530258	6.899597	6.677041	5.837816	6.063859	6.096993	6.735571	5.510028	5.592403	5.793739	6.488932	6.374107	6.016968	6.456868	6.552176	6.174108	5.814886	6.554827	5.825469	6.239046	6.041572	L-Phosphoarginine_RT3	HMDB:HMDB29438	C 6H 15N 4O 5P	254.1	9.89	0.26
N-Nitrosodi-n-butylamine	5.448103	5.484088	5.348386	6.053766	6.091138	5.689651	4.777641	5.8206	5.319482	5.934023	6.381098	6.14801	6.111764	6.365647	6.115747	5.182056	5.732018	5.89466	5.642718	5.732149	5.719449	6.164601	4.95707	6.070004	N-Nitrosodi-n-butylamine	CASNO:924-16-3	C 8H 18N 2O	158.1	13.37	0.06
Zopiclone_RT7	7.978396					7.627687		7.801786	7.638655	7.98454	7.419317	7.493586	7.44661			7.975196	8.242114				7.963984		7.742057		Zopiclone_RT7	CASNO:43200-80-2	C 17H 17ClN 6O 3	388.1	26.68	0.72
Retinyl beta-glucuronide_RT3		8.485761						6.553981	7.070327				7.494485	8.344752	7.876869	8.338393	8.214546	8.200317	6.998102	7.31544	7.439504	6.763999			Retinyl beta-glucuronide_RT3	HMDB:HMDB10340	C 26H 38O 7	462.3	13.77	0
PA(O-18:0/12:0)_RT2								6.010125	5.296415	6.783053		7.343721							6.742085		6.982109	7.299779	6.508545	6.989121	PA(O-18:0/12:0)_RT2	INCHIKEY:DROPZFYLKZBLFH-JGCGQSQUSA-N	C 33H 67O 7P	606.5	12.52	0
Bis-N-butyl phthalate_RT1															6.521272		6.400927								Bis-N-butyl phthalate_RT1	HMDB:HMDB31949	C 22H 29NO 10	467.2	6.18	0.55
UK-121,265_RT1	6.288482	6.304142	5.86824	6.439151	6.284104	5.477571	5.633967	4.772341		5.466981	5.64484	5.420539		4.660048	6.135477	5.741951	5.457426	4.956024	5.224106					5.078862	UK-121,265_RT1	HMDB:HMDB60893	C 16H 14F 3N 5O 2	365.1	7.55	0.01
Cluster of 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid_RT3				7.726745					7.29475								7.658768	7.479157							Cluster of 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid_RT3	HMDB:HMDB30992	C 9H 14O 4	186.1	10.78	0.21
5-Butyltetrahydro-2-oxo-3-furancarboxylic acid_RT3				7.726745					7.29475								7.658768	7.479157							5-Butyltetrahydro-2-oxo-3-furancarboxylic acid_RT3	HMDB:HMDB30992	C 9H 14O 4	186.1	10.78	0.21
4-Amino-5-pentyl-4H-1,2,4-triazol-3-yl hydrosulfide_RT2									7.29475								7.658768	7.479157							4-Amino-5-pentyl-4H-1,2,4-triazol-3-yl hydrosulfide_RT2	CASNO:31821-70-2	C 7H 14N 4S	186.1	10.68	0.03
DGDG 38:9_RT1			4.999047	6.531503	6.274354	5.251081							5.362491	4.589405	6.386201		4.193985								DGDG 38:9_RT1	INCHIKEY:IYXGYOHBALSHON-MLHCTDIMSA-N	C 53H 82O 15	958.6	13.04	0
Tricycloekasantalol_RT10	8.19385													8.176498											Tricycloekasantalol_RT10	HMDB:HMDB39339	C 12H 20O	180.2	28.8	0.56
Sumiki's acid_RT3		6.862101		7.167303	7.181961	6.570932							7.397297			6.991323									Sumiki's acid_RT3	HMDB:HMDB02432	C 6H 6O 4	142	10.2	0.15
6E-Hexadecenyl acetate_RT11											7.632153														6E-Hexadecenyl acetate_RT11	INCHIKEY:QCGIOYQEYVPTTL-VAWYXSNFSA-N	C 18H 34O 2	282.3	17.22	0.47
SQDG 29:5_RT2																			6.437243	6.224647	5.986734	6.41907	4.967318	4.914338	SQDG 29:5_RT2	INCHIKEY:RUENHBUMXDRNEV-WXKYPOHGSA-N	C 38H 62O 12S	742.4	14.12	0
5beta-scymnol																			6.897176						5beta-scymnol	INCHIKEY:DIPHJTHZUWDJIK-JPLAUYQNSA-N	C 27H 48O 6	468.3	12.06	0.47
Scillirosidin_RT4									5.756047		6.779227						6.317036							5.077803	Scillirosidin_RT4	INCHIKEY:GDCPHDCZAIPAOR-QXVHPVESSA-N	C 26H 34O 6	442.2	15.65	0.68
8-hydroxy-11Z-octadecen-9-ynoic acid_RT20								7.164688																	8-hydroxy-11Z-octadecen-9-ynoic acid_RT20	INCHIKEY:OTAWOAZBNLPFQR-FPLPWBNLSA-N	C 18H 30O 3	294.2	17.51	0.47
5-Hydroxydantrolene_RT2	6.77327	7.226748	7.182884	7.574767	6.252201	7.016295	7.664069	7.731645	7.685098	8.359305	7.912757	8.166136				6.85612	7.190011	5.260598		7.491836	7.510023			7.257192	5-Hydroxydantrolene_RT2	HMDB:HMDB60776	C 14H 10N 4O 6	330.1	7.77	0.01
8-hydroxy-5E,9Z,11Z,14Z-eicosatetraenoic acid_RT2	7.323551		7.709129			7.029933					6.725852	7.036828	6.986668		7.903676	7.492736				7.744162					8-hydroxy-5E,9Z,11Z,14Z-eicosatetraenoic acid_RT2	INCHIKEY:NLUNAYAEIJYXRB-XXSSMXECSA-N	C 20H 32O 3	320.2	9.98	0.57
Licorice glycoside C2_RT2							6.958755	7.012751	6.699566	6.692005	6.665643	6.778079		6.198248	5.750334	4.631597			6.961838	7.135005	7.0028	7.369594	6.899062	6.836192	Licorice glycoside C2_RT2	INCHIKEY:GSIREHLZHMQJNR-YYYDHYCISA-N	C 36H 38O 16	726.2	11.47	0
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide_RT4	6.762518			6.786943		6.526876	6.945249		6.805055	7.407038			6.897971		7.009601		6.955523			7.371169	6.960204	7.107364			4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide_RT4	HMDB:HMDB60383	C 16H 23N 3O 8	385.1	17.08	0.95
4-Methoxycinnamic acid_RT6										7.98631		7.817707													4-Methoxycinnamic acid_RT6	HMDB:HMDB02040	C 10H 10O 3	178.1	11.31	0.02
(2R,3R,4S,5R,7S,8R,9S,13R,15R)-3,5,7,8,9,14,15-Heptaacetoxy-14-oxojatropha-6(17),11E-diene / jatrophane ester isolated from Euphorbia amygdaloides ssp semiperfoliata	5.805574	6.169278	6.201166	5.842373	6.255361	6.241767							5.671391	6.401194	6.122288	5.210448	5.257415	5.682075							(2R,3R,4S,5R,7S,8R,9S,13R,15R)-3,5,7,8,9,14,15-Heptaacetoxy-14-oxojatropha-6(17),11E-diene / jatrophane ester isolated from Euphorbia amygdaloides ssp semiperfoliata	INCHIKEY:CZFMBNIKGDJPJQ-SURSXYSWSA-N	C 34H 46O 15	694.3	7.23	0
8-beta-Hydroxy-delta-9-THC_RT1							6.079588	7.139851	5.742622	5.595815				4.247547	4.948954					6.292465	4.455699		5.153077	5.48521	8-beta-Hydroxy-delta-9-THC_RT1	HMDB:HMDB60911	C 21H 30O 3	330.2	11.41	0.01
Dinor-PGF2alpha_RT2									6.694074				7.358516				7.887707	7.445192							Dinor-PGF2alpha_RT2	INCHIKEY:IDKLJIUIJUVJNR-XJEQWDHQSA-N	C 18H 30O 5	326.2	7.43	0.08
formyl 7Z-hexadecenoate_RT7	8.220091	7.756768		7.682329	7.851233	7.710399	8.051399	8.153739			7.902638	7.423013		7.209164	7.699959	7.708509	8.45837	8.206146	8.281102	8.360933	8.478409	8.263576	8.163321	8.098496	formyl 7Z-hexadecenoate_RT7	INCHIKEY:FXCDESKKWMGGON-KHPPLWFESA-N	C 17H 32O 2	268.2	14.86	0.07
epothilone D_RT1	7.132454	6.862794	6.584004	7.059778	6.273636	7.065191				5.25099				6.320571	4.623872	6.206009	6.8438	6.769325		4.366273		4.867318	6.202779	5.005511	epothilone D_RT1	INCHIKEY:XOZIUKBZLSUILX-GIQCAXHBSA-N	C 27H 41NO 5S	491.3	10.25	0
PE(18:1(11Z)/22:2(13Z,16Z))_RT2			6.820612					7.010468									7.271813		6.865555	6.499206	5.087283	4.270729			PE(18:1(11Z)/22:2(13Z,16Z))_RT2	HMDB:HMDB09041	C 45H 84NO 8P	797.6	16.99	0.26
Tritolyl phosphate_RT13	5.848489		4.754	5.34447	5.054282		5.074511	4.814623						4.934525	5.744308	4.630866	6.803813	6.091749			4.438768	5.618445	4.918688		Tritolyl phosphate_RT13	CASNO:1330-78-5	C 21H 21O 4P	368.1	15.31	0.18
Didymocalyxin B_RT6	6.75467		6.843058	8.237605	8.550755		8.412633	8.689443	8.327546			6.99669				7.639791			8.586992	8.579594	8.660758	8.45933	8.630608	8.138479	Didymocalyxin B_RT6	INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N	C 28H 22O 7	470.1	7.14	0
Ng-L-Glutamyl-L-aspartic acid_RT2				5.144898			8.081416	8.057852	7.064109	7.836911	8.075212	7.767126			6.794836	6.615101	6.44271	6.380684	7.239366	6.724583	6.937726	7.603685	8.139727	7.881489	Ng-L-Glutamyl-L-aspartic acid_RT2	HMDB:HMDB30419	C 9H 14N 2O 7	262.1	6.68	0
(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiacholecalciferol 3-oxide_RT1	6.711009		6.864666		6.943904	6.924025	5.018453	5.686538	6.652538	5.409297			6.88665	7.338379	7.455133	7.474612	7.18303	7.400597	6.925931						(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiacholecalciferol 3-oxide_RT1	INCHIKEY:WOGXXUYWQKFSGA-PQBIIYPBSA-N	C 26H 42O 3S	434.3	16.13	0.01
gamma-himachalene_RT2							8.069454																		gamma-himachalene_RT2	INCHIKEY:PUWNTRHCKNHSAT-UHFFFAOYSA-N	C 15H 24	204.2	1.83	0.47
Momoridcin_RT3			6.60427	6.824677	7.030359	7.541218	7.219191	7.133616	7.182595		5.095145		7.605699				7.901192		7.344233		7.195303	6.298484	7.255195		Momoridcin_RT3	HMDB:HMDB30512	C 31H 50O 3	470.4	13.35	0.26
Alcophosphamide_RT2	7.448679	7.360309	7.485274	8.172056	8.062769	7.517204	6.532328	6.61669	6.756128	7.04268	7.132226	7.170288	6.564981	7.269735	7.394913	7.846885	8.202431	8.083493	7.330114	7.256721	7.280271	6.967093	6.396266	6.589489	Alcophosphamide_RT2	HMDB:HMDB60432	C 7H 17Cl 2N 2O 3P	278	1.28	0
alpha-Isomethyl-ionone_RT9			8.500619																						alpha-Isomethyl-ionone_RT9	INCHIKEY:JRJBVWJSTHECJK-PKNBQFBNSA-N	C 14H 22O	206.2	27.62	0.47
O-decanoyl-R-carnitine_RT4	6.551356							6.531257	6.443004	6.531396								7.298742	6.664407		6.604569	6.577338			O-decanoyl-R-carnitine_RT4	INCHIKEY:LZOSYCMHQXPBFU-OAHLLOKOSA-N	C 17H 33NO 4	315.2	13.65	0.72
2',3'-Dihydro-phytomenadione_RT2				7.225337	6.957106	7.592969			7.115417				7.850694	7.983005	7.854816	8.208356	8.113288	8.240417		7.072463	7.140875				2',3'-Dihydro-phytomenadione_RT2	HMDB:HMDB34839	C 31H 48O 2	452.4	11.76	0
Curcumenone_RT2	9.013506	9.080172	9.172717	9.091605	9.130127	8.967763							9.020332		9.137845	9.095088	9.22921	9.163182							Curcumenone_RT2	HMDB:HMDB33253	C 15H 22O 2	234.2	10.54	0
N-ACETYLNEURAMINATE	6.746647	6.70019	6.687772	6.691895	8.672801	6.626289	6.004955		6.290852	6.084553	5.424983		6.591352	6.713114	6.826754	7.096962	8.635814	6.600811	6.940502	6.133003	6.342176	6.328115	5.9199		N-ACETYLNEURAMINATE	INCHIKEY:SQVRNKJHWKZAKO-UHFFFAOYSA-N	C 11H 19NO 9	309.1	1.01	0.02
IPC 18:0;3/18:0;1_RT3							7.495857	6.790199	7.527197												6.295597	7.288371	7.147215	7.205591	IPC 18:0;3/18:0;1_RT3	INCHIKEY:BLSFXPNXZBTRNZ-PRTUSHCASA-N	C 42H 84NO 13P	841.6	15.31	0
Amorphigenin O-glucoside	6.477017	6.571675	5.869087	6.661694	6.621767	6.192316	6.466125	6.536327	6.927587	6.860058	6.260382	6.110471	6.80619	6.870784	6.59682	6.957125	6.820489	6.738012	6.891755	6.668737	6.477489	6.596916	6.894828	5.40707	Amorphigenin O-glucoside	INCHIKEY:CCBXLSSQLOKUNL-UHFFFAOYSA-N	C 29H 32O 12	572.2	8.93	0.53
Leucocyanidin_RT3				7.049669			6.663364			6.569843						6.761587			6.79833	6.123085					Leucocyanidin_RT3	INCHIKEY:SBZWTSHAFILOTE-SOUVJXGZSA-N	C 15H 14O 7	306.1	6.34	0.78
Capsiamide_RT1	5.643152	5.706404	5.626417	5.925599		5.717665	5.510913	5.5246	6.106596	5.472989			6.464216	6.592611		6.232966	6.500719	5.251576	6.588323	5.471376	5.994329	5.103478	5.380666		Capsiamide_RT1	HMDB:HMDB40940	C 17H 35NO	269.3	10.99	0.24
N1,N10-Diferuloylspermidine_RT2			6.958663				6.648402	6.640059		6.781003	6.79861	6.582081			6.737183				6.624996	6.940053		6.578824			N1,N10-Diferuloylspermidine_RT2	HMDB:HMDB33471	C 27H 35N 3O 6	497.3	9.34	0.28
Benzethonium	7.388844	7.607988	7.595974	7.260847	7.068141	7.342138							6.763709	7.225987	7.478606	7.446047	6.811138	7.370122	5.520805	6.281288					Benzethonium	CASNO:10172-60-8	C 27H 42NO 2	412.3	10.65	0
Hexaacetylpyracanthoside_RT3	8.151239					8.261224			8.240796	8.463517									8.359866						Hexaacetylpyracanthoside_RT3	INCHIKEY:NJOSVEIEKGHQHF-SZNYORMKSA-N	C 33H 34O 17	702.2	16.54	0.84
Cyclohexasiloxane, dodecamethyl-_RT5			7.185804			7.134507			7.417778						6.773361		6.476844								Cyclohexasiloxane, dodecamethyl-_RT5	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	17.87	0.8
Esprocarb_RT4					6.596926					6.594693		6.452129							6.411407	6.551238		6.335158			Esprocarb_RT4	CASNO:85785-20-2	C 15H 23NOS	265.2	8.11	0.21
Cluster of SQDG 38:7_RT2	6.596612	7.02344	7.121584	6.890769	7.406202	6.755582	5.2224	5.160815					7.088805	5.124208	6.079551	6.560156	7.247029	6.892215	7.169186	7.052336	7.147677	6.837843	6.058246	5.014686	Cluster of SQDG 38:7_RT2	INCHIKEY:DYVQAONTFBORRM-MZHBYZQKSA-N	C 47H 76O 12S	864.5	14.07	0
SQDG 38:7_RT2	6.596612	7.02344	7.121584	6.890769	7.406202	6.755582	5.2224	5.160815					7.088805	5.124208	6.079551	6.560156	7.247029	6.892215	7.169186	7.052336	7.147677	6.837843	6.058246	5.014686	SQDG 38:7_RT2	INCHIKEY:DYVQAONTFBORRM-MZHBYZQKSA-N	C 47H 76O 12S	864.5	14.07	0
DGDG 31:7					7.132612			5.160815					6.908194				7.140925	6.3774	6.814342	6.794635	6.905388	6.190639	6.000556	5.014686	DGDG 31:7	INCHIKEY:OJGVHLVZUYHKBY-WMULQIPHSA-N	C 46H 72O 15	864.5	14.17	0.07
N,N'-Diformyldityrosine_RT2							6.592709	6.993808	6.71138	7.01974	7.298548	7.067636							6.936785	6.622969		6.711308			N,N'-Diformyldityrosine_RT2	INCHIKEY:OUNKRBSXIMLJRR-UHFFFAOYSA-N	C 20H 20N 2O 8	416.1	12.82	0
Luteolin 5-glucoside_RT4	7.941483		8.590754							4.695635			7.717306			7.783285	7.886175	7.858768	6.633565						Luteolin 5-glucoside_RT4	INCHIKEY:KBGKQZVCLWKUDQ-NFRVFMFJSA-N	C 21H 20O 11	448.1	13.07	0.01
Diisodecyl phthalate_RT1				8.524273																					Diisodecyl phthalate_RT1	CASNO:26761-40-0	C 28H 46O 4	446.3	4.02	0.47
Eszopiclone_RT8			7.903825												7.846812							7.983688			Eszopiclone_RT8	HMDB:HMDB14546	C 17H 17ClN 6O 3	388.1	26.7	0.65
Asn-Arg_RT4							7.188869			7.139992									7.309721			6.40792	7.096555	6.869675	Asn-Arg_RT4	INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N	C 10H 20N 6O 4	288.2	15.7	0.35
PE(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))_RT2							7.963284	7.136869	7.526238													8.048067	8.12715	7.639723	PE(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))_RT2	HMDB:HMDB09602	C 49H 82NO 8P	843.6	17.04	0
9Z-Tetradecen-1-ol_RT4																								7.731399	9Z-Tetradecen-1-ol_RT4	INCHIKEY:GSAAJQNJNPBBSX-WAYWQWQTSA-N	C 14H 28O	212.2	4.24	0.47
Meticillin_RT1	6.081408	5.738552	6.277876	6.034231	6.214664	6.147051	6.437527	6.410732	6.068257	6.735571	6.623899	6.43929	6.342978	6.511173	6.701388	6.343205	6.610614	6.404016	6.468156	6.498199	6.477933	6.419058	7.118571	7.218558	Meticillin_RT1	HMDB:HMDB15541	C 17H 20N 2O 6S	380.1	5.88	0
PE-NMe(O-16:0/O-16:0)	6.272076	7.642832	7.508533	6.675814	6.528172	6.574366	7.428777	7.022923	7.116013	7.069432	6.629013	7.038145	7.37624	7.067793	7.049558	6.831843	6.724503	6.975483	7.138473	6.94548	7.322739	7.631185	7.153744	7.156401	PE-NMe(O-16:0/O-16:0)	INCHIKEY:DLUZETFTJHYZNV-KXQOOQHDSA-N	C 38H 80NO 6P	677.6	16.15	0.21
3-Methyl sulfolene							5.144063	5.290425	5.820793		5.505914				5.371884	5.819578	6.020126	6.411057	6.654414			6.520253	5.786402		3-Methyl sulfolene	HMDB:HMDB59667	C 5H 8O 2S	132	1.29	0.11
PI(P-18:0/17:1(9Z))	6.74138	7.368206	7.431057	7.293826	7.297215		6.489037	6.872552	5.346249	5.762454			7.907063	7.545461	7.801828	6.077797	5.660288	7.003448	6.90644	7.046044	6.873613	6.311957	6.492879	5.959249	PI(P-18:0/17:1(9Z))	INCHIKEY:SEEUDFKJJRGBKM-RQINALSASA-N	C 44H 83O 12P	834.6	19.79	0.01
5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside	6.241014	6.315163	6.345664	6.527776	6.719099	6.707901							6.393546	6.429651	6.459402	6.680965	6.945334	6.792273							5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside	INCHIKEY:VRDVBYFMIGJXEG-ACOOXCBMSA-N	C 23H 24O 14	524.1	8.53	0
PC(19:0/0:0)_RT4	7.316875	7.518215	7.763113	7.255464	7.719334	7.757729	6.868935		6.716396		5.563654		7.240309	7.408241	7.270081	7.492735	7.318645			6.470993	7.334366				PC(19:0/0:0)_RT4	INCHIKEY:WYIMORDZGCUBAA-AREMUKBSSA-N	C 27H 56NO 7P	537.4	14.83	0
3-Acetamidocoumarin_RT2							6.917869	6.382255			7.916832	6.481824					7.003507		8.098858	7.093417	6.881956	6.693562	6.862235	6.902701	3-Acetamidocoumarin_RT2	CASNO:779-30-6	C 11H 9NO 3	203.1	2.16	0.04
Emmaosunin_RT5								4.595013		7.008359			6.477129	6.141592	6.189381					5.520527				6.641007	Emmaosunin_RT5	INCHIKEY:DOFJZUQEIFDUFQ-UHFFFAOYSA-N	C 20H 20O 8	388.1	13.12	0.07
Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)_RT5					7.869682			8.406937							7.856076			8.136719							Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)_RT5	INCHIKEY:WKVRKYAYLUKIBW-GPSSJMKTSA-N	C 32H 30O 14	638.2	19.44	0.7
PE(14:1(9Z)/17:1(9Z))_RT2	6.776417	5.819517	6.648723	6.877834	6.586266	6.810955	7.066527	6.895436	7.850106		6.774779	6.710159	7.187451	6.952397	7.730484	6.440871		7.300988	8.493833	8.041885		7.432779	7.02172	6.817434	PE(14:1(9Z)/17:1(9Z))_RT2	INCHIKEY:RPCKGPXLQCPFSV-LLFSEEBSSA-N	C 36H 68NO 8P	673.5	10.93	0.48
2-Decenal_RT7	8.313416	8.353894		8.318473			8.407555	8.925261					8.596912			8.354797	9.090696	9.030418		9.064391	8.973441	8.92999		8.813094	2-Decenal_RT7	HMDB:HMDB30999	C 10H 18O	154.1	24.51	0.16
SQDG 28:8	4.67683		6.243472	6.329076	6.68912	6.782037											5.091843	5.519157							SQDG 28:8	INCHIKEY:DIUOLHHIUJLHNC-IRKQHRPFSA-N	C 37H 54O 12S	722.3	15.76	0
PI(P-20:0/14:0)_RT3		6.643945	5.655069	6.824581	6.079792		6.064876	5.155229						7.057873	7.362399			5.84911	6.330805	5.691206	5.132036	6.507542			PI(P-20:0/14:0)_RT3	INCHIKEY:MPRYOKGBNVYWCB-RESMRMSNSA-N	C 43H 83O 12P	822.6	20.54	0.48
PS(P-16:0/20:1(11Z))_RT4							6.626581	4.486712	6.471155										4.786983	6.452676	6.681713	6.813283	6.739197	6.600974	PS(P-16:0/20:1(11Z))_RT4	INCHIKEY:ILLKASFMICNPBY-SRFHENADSA-N	C 42H 80NO 9P	773.6	20.78	0
hydroxyisovaleroyl carnitine_RT3	6.49318									7.024688					7.093354		7.188261	7.164496	7.033196	6.919338	6.689687	7.094929			hydroxyisovaleroyl carnitine_RT3	INCHIKEY:DHRNMNHPSWBJEN-UHFFFAOYSA-N	C 12H 23NO 5	261.2	9.07	0.25
Val-Pro_RT2	6.773391	6.251725	6.542505	6.632257	6.633933	6.114836	5.813946	5.475674	5.843544	6.717161	5.598419	5.284714	5.826425	6.528765	7.122591	6.873137	6.925121	6.663864	6.0152	5.877196	5.876452	6.745903	5.621226	5.581769	Val-Pro_RT2	INCHIKEY:GIAZPLMMQOERPN-UHFFFAOYSA-N	C 10H 18N 2O 3	214.1	2.74	0.08
Cluster of PE(22:1(11Z)/14:1(9Z))_RT4							5.972557	7.292963	5.508697										5.437583	6.880267	6.648662	6.025012	6.890639	6.20145	Cluster of PE(22:1(11Z)/14:1(9Z))_RT4	INCHIKEY:GVLUDNMRYVGIMH-FZJQUTTISA-N	C 41H 78NO 8P	743.5	17.49	0
PE(22:1(11Z)/14:1(9Z))_RT4								7.151354	5.508697										5.437583	6.880267	6.648662	6.025012		6.20145	PE(22:1(11Z)/14:1(9Z))_RT4	INCHIKEY:GVLUDNMRYVGIMH-FZJQUTTISA-N	C 41H 78NO 8P	743.5	17.49	0.05
Termitomycesphin A_RT4								7.151354																	Termitomycesphin A_RT4	INCHIKEY:OJWZQESYKTYPLG-DSZHNLTPSA-N	C 41H 77NO 10	743.6	17.42	0.47
PI(P-16:0/18:3(9Z,12Z,15Z))_RT2				5.896757										6.187306	6.95354								6.171552		PI(P-16:0/18:3(9Z,12Z,15Z))_RT2	INCHIKEY:IRVNRDWCTIUWPD-WIQXZTFFSA-N	C 43H 77O 12P	816.5	16.89	0.11
PGF2alpha-11-acetate methyl ester_RT2										7.109013	6.457038					7.109751				6.57602	7.207371	7.037277	6.798442		PGF2alpha-11-acetate methyl ester_RT2	INCHIKEY:ZGDWNZMBIMUYME-YNRDDPJXSA-N	C 23H 38O 6	410.3	16.41	0.3
DG 29:4							6.164627	5.916972		6.703365	6.266631	6.137738							5.461664	3.808017		5.707368			DG 29:4	INCHIKEY:AWZCEYZJMQPNHA-LIHUAGGCNA-N	C 32H 54O 5	518.4	17.9	0
NCGC00384869-01!4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione_RT5							7.884156	8.926742			7.723066		7.451362			8.567626	7.058054		9.113296	8.98924		8.770276			NCGC00384869-01!4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione_RT5	INCHIKEY:PGQUPZCFLHXEHV-UHFFFAOYSA-N	C 30H 46O 5	486.3	15.76	0.34
3-hydroxy-undecanoic acid							6.847315	6.712869		4.534672		6.074924							6.98827	6.898736	6.807531	6.998338	6.927948	6.743287	3-hydroxy-undecanoic acid	INCHIKEY:FARPMBPKLYEDIL-UHFFFAOYSA-N	C 11H 22O 3	202.2	17.14	0
Acacetin 7-(2''-acetylglucoside)_RT1							7.082648	7.433063	7.312924	7.931203	7.992436	8.052292							6.996583	6.621509	6.879313	6.991479	7.400761	7.875518	Acacetin 7-(2''-acetylglucoside)_RT1	INCHIKEY:LADIAAQZFHPJSX-HSQINTTRSA-N	C 24H 24O 11	488.1	7.11	0
2,4,6-Trihydroxybenzoic acid_RT2	6.276436	6.244692	6.310106	8.497813	8.242065		8.425134	6.647353	6.662628	8.591544	6.323093	6.674673	6.156685		6.03159	6.447412			8.501767	6.369614					2,4,6-Trihydroxybenzoic acid_RT2	HMDB:HMDB29649	C 7H 6O 5	170	7.51	0.22
Sativic acid_RT2														6.547503											Sativic acid_RT2	INCHIKEY:VJOGZGLNDROOFS-UHFFFAOYSA-N	C 18H 36O 6	348.3	7.51	0.47
10-methyl-heptadecanoic acid_RT9		7.757434		7.849792			7.878441										7.993749		8.039515	8.083075				7.805347	10-methyl-heptadecanoic acid_RT9	INCHIKEY:OQCDKBAXFALNLD-UHFFFAOYSA-N	C 18H 36O 2	284.3	23.72	0.49
13S-HpOME(11E)_RT14							8.175589	8.001962	7.707911	7.81393	7.522601									8.058558		8.20706			13S-HpOME(11E)_RT14	INCHIKEY:IJZHVZJCTHEXLZ-VMEIHUARSA-N	C 18H 34O 4	314.2	17.51	0.07
Dynorphin A (6-8)_RT1	6.83985							6.903529				7.440313							7.020525	6.953992		6.543777			Dynorphin A (6-8)_RT1	HMDB:HMDB12932	C 18H 37N 9O 4	443.3	11.47	0.53
Yuccaol C_RT1	7.61104	7.836915	7.6114	6.918064	7.921719	6.911912	8.298803		8.363708	8.608723	8.351557	8.477727	8.325992	8.13597		7.663728	7.234772	6.517129	6.343594	6.671015	6.772258	8.318976		8.542005	Yuccaol C_RT1	HMDB:HMDB36739	C 30H 22O 10	542.1	1.44	0.38
beta-Chlorogenin_RT6	7.464971	7.505427	7.481322	7.487062	7.411954		7.562379	7.577153	7.527992	7.561792	4.821445	7.10071		7.443293	7.462737	7.466786	7.63243	7.628458	7.587784	7.657228	7.622133	7.651616	7.56025	7.539192	beta-Chlorogenin_RT6	INCHIKEY:PZNPHSFXILSZTM-LHCNFSBLSA-N	C 27H 44O 4	432.3	25.18	0.49
3,4-DIHYDROXYPHENYLACETATE_RT14	7.914227			7.931524			8.482051						7.379428			7.93614			8.206512		8.190894			8.022837	3,4-DIHYDROXYPHENYLACETATE_RT14	INCHIKEY:CFFZDZCDUFSOFZ-UHFFFAOYSA-N	C 8H 8O 4	168	24.31	0.76
Vitamin D3 sulfoconjugate			6.220731	6.708466	7.121785	6.810634							5.323297	5.682106			5.354038	4.955355		4.636063					Vitamin D3 sulfoconjugate	INCHIKEY:CAVKNZYPPDUUIT-YRZJJWOYSA-N	C 27H 44O 4S	464.3	14.55	0
PA 30:8_RT5			7.543668	7.146513	6.988143		7.322926	7.538246	7.288218		7.478884		7.470866		7.367298	7.808364	7.427933			7.222373		7.099395			PA 30:8_RT5	INCHIKEY:LEXDHQUPWHHEDR-KQLQYZLYNA-N	C 33H 49O 8P	604.3	14.49	0.54
Met-Asn-Arg	6.371343	4.743272	5.922244		6.584936	5.948248	5.133864	5.643545	5.312943	6.370417		5.163229	5.107995	7.04764	6.489829	5.911659	5.312537	5.247632	6.19334	5.350991	6.457117	6.508923	5.223359	5.048972	Met-Asn-Arg	INCHIKEY:SBSIKVMCCJUCBZ-UHFFFAOYSA-N	C 15H 29N 7O 5S	419.2	9.22	0.86
PG(12:0/13:0)_RT1							7.092151	6.017858																	PG(12:0/13:0)_RT1	INCHIKEY:CATKZNHUBTWOSQ-YPJJGMIRSA-N	C 31H 61O 10P	624.4	11.69	0.16
Luteolin 7-(6''-malonylneohesperidoside)_RT5															6.602925										Luteolin 7-(6''-malonylneohesperidoside)_RT5	INCHIKEY:UUKXVBWTTCUSCK-AGINHGFHSA-N	C 30H 32O 18	680.2	4.03	0.47
SQDG 26:4			7.522945		7.857096	7.650172	7.737757	7.570866	7.868654	7.366765	6.933624	6.939928	7.4324		7.557361	7.795565	7.215206	7.294523	7.655669	7.44874	7.620281	7.403339	7.411205	7.077687	SQDG 26:4	INCHIKEY:UOLGXHDHEMTASA-ASUKCTMVSA-N	C 35H 58O 12S	702.4	11.26	0.28
PE(P-16:0/18:1(9Z))_RT1	6.517676							6.690716	6.612715	6.814115						6.739453	6.887652			6.752411		6.740096			PE(P-16:0/18:1(9Z))_RT1	HMDB:HMDB11342	C 39H 76NO 7P	701.5	14.74	0.56
SQDG(22:5(5Z,8Z,11Z,14Z,17Z)/16:1(13Z))							6.088253	6.051895	5.617218	4.771518									7.144821	6.997437		6.955354	6.70555	6.332736	SQDG(22:5(5Z,8Z,11Z,14Z,17Z)/16:1(13Z))	INCHIKEY:UYMGPLPVNXGLKS-XUPWJZEVSA-N	C 45H 76O 12S	840.5	14.3	0
PS(P-16:0/20:0)_RT2							7.207059	6.962176	6.540574	6.449814	5.963119	4.56897				6.017042			4.748014	4.016553	6.651365	6.398128	6.872148	5.456794	PS(P-16:0/20:0)_RT2	INCHIKEY:GIONAPQXCTWOFO-AFPNGVDTSA-N	C 42H 82NO 9P	775.6	15.92	0
NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-one_RT1		6.620397	6.487595		6.31118	6.510529							6.523617	6.898338	6.31596	6.25479	6.311791	6.032047		4.947892			4.882372		NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-one_RT1	INCHIKEY:VKRXLYDRMJTDGD-UHFFFAOYSA-N	C 20H 22O 5	342.1	10.53	0
lysoPC 15:0_RT4			6.793927	6.805072		6.721403	7.141207		7.199106	7.241082					6.7445	7.054178	7.078432	7.01426	6.803109	6.96817		7.270446			lysoPC 15:0_RT4	INCHIKEY:RJZVWDTYEWCUAR-ANBDAQEENA-N	C 23H 48NO 7P	481.3	13.98	0.54
Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT4	7.27596	7.196376			7.323702		6.92206	6.911754	6.879842			7.278895					7.280729	7.252579		7.486494					Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT4	HMDB:HMDB41514	C 18H 26O 10	402.2	9.31	0.61
MG(P-18:0e/0:0/0:0)_RT1			5.258369	5.150489			6.549151	6.685924	5.307058	4.493829		6.435975	5.601869				5.092167	5.325814	6.741012	6.652421	6.384958	6.470089	6.111037	6.590502	MG(P-18:0e/0:0/0:0)_RT1	HMDB:HMDB11153	C 21H 42O 3	342.3	11.07	0
Spermic acid 2_RT1	8.692141	6.707834	7.303259	7.00728	6.9264	7.309836	5.968317	5.47752	6.385898	5.52535	4.822262		6.176785	7.104503	6.619119	6.828063	9.117896	7.500527	6.73509	7.028796	6.224816	6.034012	5.614822	5.096832	Spermic acid 2_RT1	HMDB:HMDB13075	C 10H 20N 2O 4	232.1	1.21	0
Ethyl methyl-p-tolylglycidate_RT2	7.373445	7.356761	8.18338	7.446734	7.217405	7.874352	7.280417							8.265791	8.376063	7.825039	7.574325	9.24964	8.117999					7.279044	Ethyl methyl-p-tolylglycidate_RT2	HMDB:HMDB37492	C 13H 16O 3	220.1	11.6	0.11
NCGC00380846-01![5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate_RT3	8.623175	6.747846	7.221035	7.075184	6.631749	6.487688	6.141861	5.879815	5.519612	5.750896	5.563615	7.193308	6.475546	6.305868	6.159169	7.253599	7.190934	7.252653	6.860506	5.937277	7.126331	5.590125	5.5346	7.142846	NCGC00380846-01![5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate_RT3	INCHIKEY:LBZXZXIGWNHGTB-UHFFFAOYSA-N	C 15H 24O 5	284.2	11.15	0.06
4-Hydroxy-all-trans-retinyl acetate_RT3								7.149691											7.252424		6.832032				4-Hydroxy-all-trans-retinyl acetate_RT3	HMDB:HMDB60112	C 22H 32O 3	344.2	14.01	0.2
PS 47:6_RT1							7.574686													8.257272			7.612617		PS 47:6_RT1	INCHIKEY:HNYDUUXMTZPDMU-SYMHXKKPNA-N	C 53H 92NO 10P	933.6	12.76	0.58
1,4,5-Naphthalenetriol_RT9																				9.04877					1,4,5-Naphthalenetriol_RT9	HMDB:HMDB32883	C 10H 8O 3	176	26.17	0.47
Lys-Cys-Lys_RT2		7.051909			6.608535	7.380184	6.680193	6.600504			6.542782	6.450976	6.017193	6.431097	6.384902			6.910445						6.692214	Lys-Cys-Lys_RT2	INCHIKEY:MWVUEPNEPWMFBD-UHFFFAOYSA-N	C 15H 31N 5O 4S	377.2	13.72	0.78
Ile-Lys_RT3	6.075555	5.739673	6.023669	6.258321	6.086264	5.952393	5.816633	5.747315	5.93953	5.628662	5.35001	5.459651	6.340788	6.318718		6.010278	5.869878	6.012474	6.154458	6.588744	6.378187	6.298415	5.939826	5.773251	Ile-Lys_RT3	INCHIKEY:UWBDLNOCIDGPQE-UHFFFAOYSA-N	C 12H 25N 3O 3	259.2	10.15	0.12
lysoDGTS 15:0	7.937644												6.598818	6.776903	5.357889		8.104785	7.200966							lysoDGTS 15:0	INCHIKEY:HIGKAWZLGUPJDV-UHFFFAOYNA-N	C 25H 49NO 6	459.4	10.87	0.11
Glutamyl-Tryptophan_RT4					6.870997	6.708489	6.876127	7.283996	6.805034	7.256871	7.064583	7.125052				6.758924	6.918591	6.855341	7.448084	7.305538		6.959861			Glutamyl-Tryptophan_RT4	HMDB:HMDB28830	C 16H 18N 3O 5	332.1	10.58	0.02
Cluster of Prenoxdiazine_RT1	7.552348	7.405535	7.058076	7.373273	6.936029	7.191437	6.789096	6.619098	6.903873	7.026217	6.154712	7.070045	6.935409	7.714259	7.351001	7.321912	7.504739	7.207963	6.870983	6.939645	7.016979	7.03714	6.974926	6.809182	Cluster of Prenoxdiazine_RT1	CASNO:47543-65-7	C 23H 27N 3O	361.2	10.83	0.05
Prenoxdiazine_RT1	7.552348	7.405535	7.058076	7.373273	6.936029	7.191437	6.789096	6.619098	6.903873	7.026217	6.154712	7.070045	6.935409	7.714259	7.351001	7.321912	7.504739	7.207963	6.870983	6.939645	7.016979	7.03714	6.974926	6.809182	Prenoxdiazine_RT1	CASNO:47543-65-7	C 23H 27N 3O	361.2	10.83	0.05
Octocrylene_RT2	7.443465	6.698034								6.391819							6.840744	6.724539				6.567438			Octocrylene_RT2	INCHIKEY:FMJSMJQBSVNSBF-UHFFFAOYSA-N	C 24H 27NO 2	361.2	10.75	0.11
Lys-Ser-Lys_RT1		7.310732				7.191437			6.903873				6.935409						6.870983	6.939645			6.974926		Lys-Ser-Lys_RT1	INCHIKEY:ZUGVARDEGWMMLK-UHFFFAOYSA-N	C 15H 31N 5O 5	361.2	10.9	0.86
L-Phosphoarginine_RT4		5.282488	6.723088	6.189389	6.671594	6.248312	6.940634	6.985591	6.571504	7.008806	6.760713	6.905823	5.685818	5.797186	6.311842	6.239332	6.358319	6.71106	6.938026	6.772117	7.016612	6.850598	7.832366	6.722586	L-Phosphoarginine_RT4	HMDB:HMDB29438	C 6H 15N 4O 5P	254.1	12.08	0.01
Cluster of Pentamidine_RT3	7.223664	7.732413	7.415161	8.840112	7.523108	7.583588	7.141946	7.007234	6.73925	6.907392	6.686104	6.83151	7.225498	6.781147	7.22681	7.492361	7.726066	7.428532	7.27557	7.146506	7.400694	7.518013	7.12767	7.102171	Cluster of Pentamidine_RT3	CASNO:100-33-4	C 19H 24N 4O 2	340.2	10.61	0.01
Pentamidine_RT3	7.097861	7.652584	7.176764	8.834743	7.067153	7.565451	6.938645	6.650419	6.657573	6.816043	6.686104	6.427087	7.13809	6.451862	7.092109	7.440194	7.680002	7.371841	7.09062	6.758039	7.28532	7.344291	6.240143	6.830732	Pentamidine_RT3	CASNO:100-33-4	C 19H 24N 4O 2	340.2	10.61	0.05
11-Hydroxytubotaiwine	7.173287	6.95749	7.294997	7.223809	7.391686	7.141244	6.74943	6.784675	6.711853	6.691635	6.195443	6.733214	6.486295	6.506645	6.652783	7.388132	6.728813	6.859128	6.920283	6.951822	7.268649	7.490198	7.082416	6.931707	11-Hydroxytubotaiwine	HMDB:HMDB40799	C 20H 24N 2O 3	340.2	10.66	0
Lepadin D_RT8		7.957236							8.091569			8.288401							8.498355	8.516371					Lepadin D_RT8	INCHIKEY:LNSIIDDYOVTXHK-YQZYXFPUSA-N	C 18H 35NO 2	297.3	16.29	0.13
5Z,11Z,14Z-Eicosatrien-8-ynoic acid_RT7																						6.910617			5Z,11Z,14Z-Eicosatrien-8-ynoic acid_RT7	INCHIKEY:YETMSTXPNJOICF-URZBRJKDSA-N	C 20H 30O 2	302.2	16.79	0.47
Ile-Trp	6.608581	6.33956	6.387369	6.585206	8.505462	6.358796	6.307115	5.508929	5.988518	6.360032	6.127883	5.942651	5.759998	8.914411	6.376688	6.740967	6.921769	6.880154	6.548784	6.542228	6.536118	6.494289	6.36805	6.055124	Ile-Trp	INCHIKEY:BVRPESWOSNFUCJ-UHFFFAOYSA-N	C 17H 23N 3O 3	317.2	7.44	0.48
9E,11-Dodecadien-1-ol_RT14	8.173436																								9E,11-Dodecadien-1-ol_RT14	INCHIKEY:OIMIXJLPIJKPDM-ONEGZZNKSA-N	C 12H 22O	182.2	26.08	0.47
(S)-[8]-Gingerol_RT4	6.605466	6.551208	6.855529	6.427053	6.45443	6.005421	6.85703	7.285893	7.041448	7.062384	6.274427	7.094608	6.617582	6.323864	6.652009	7.053493	6.867645	6.584548	7.190393	7.29026	7.289113	6.726637	6.917901	6.829797	(S)-[8]-Gingerol_RT4	HMDB:HMDB33615	C 19H 30O 4	322.2	11.52	0
PE 28:1	6.801294	6.844408	6.885932	5.950974	6.737104	6.620002	6.804471	7.095651	6.774309	7.236594	6.794519	7.08919			6.298845	7.096939	6.746486	6.622025	6.619076	6.771181	6.813192	6.763556	6.718283	6.653727	PE 28:1	INCHIKEY:FJFWSKXICMIIEB-GUZXWJHPNA-N	C 33H 64NO 8P	633.4	14.82	0
PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT4		9.859095	10.14404	9.869318	9.989514						8.020908	7.963326		9.609944	9.662042	9.939849		10.01495						8.116698	PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT4	INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N	C 27H 45O 12P	592.3	12.53	0.12
N-Acetyl-D-glucosaminyldiphosphodolichol_RT2	4.286463	5.020955	4.481664		6.490655	5.154593		6.729476		6.49331	6.803468	6.687217		5.744917	6.355938		5.925419	5.722297	6.943883	6.547721	6.554596	6.257118	6.543657	5.794542	N-Acetyl-D-glucosaminyldiphosphodolichol_RT2	HMDB:HMDB01445	C 23H 43NO 12P 2	587.2	7.71	0.09
(3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one_RT1		6.587531															6.133254								(3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one_RT1	HMDB:HMDB37796	C 40H 56O 5	616.4	13.95	0.53
CE(16:1(9Z))_RT2	7.555925	7.150755	6.704782	7.163306	7.129516	7.402832	7.255451	7.482413	7.312726	6.750854	7.378544	6.815814	7.430511	7.421602	6.557823	7.125832	7.416774	7.308462	7.241693	7.386341	7.111509	7.605042	7.203091	7.370529	CE(16:1(9Z))_RT2	HMDB:HMDB00658	C 43H 74O 2	622.6	9.93	0.73
Butyl propyl disulfide_RT8	7.444542	7.562351	7.163154	7.272126	7.241946	7.518672	7.558869	7.764162	7.741502	7.645876	7.650955	7.435794	7.314641	6.939414	6.844741	7.331323	7.561312	7.373634	7.581893	7.686098	7.524058	7.559642	7.708039	7.403512	Butyl propyl disulfide_RT8	HMDB:HMDB33051	C 7H 16S 2	164.1	20.81	0
Cluster of NCGC00384708-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate_RT1		6.869921			5.058992	6.962161	5.932941		5.01672			6.665296	6.159554					6.702847	5.934422	5.900847		5.50254			Cluster of NCGC00384708-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate_RT1	INCHIKEY:HNLDKIWEAVTCKP-UHFFFAOYSA-N	C 30H 52O 14	636.3	9.63	1
NCGC00384708-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate_RT1		6.869921				6.962161												6.702847							NCGC00384708-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate_RT1	INCHIKEY:HNLDKIWEAVTCKP-UHFFFAOYSA-N	C 30H 52O 14	636.3	9.63	0.64
3_,7_,13_,17-O-tetracetoxy-15_-hydroxy-5_-O-methylbutyroyloxy-14-oxopremyrsinol _RT1		6.869921			5.058992	6.962161	5.932941		5.01672			6.665296	6.159554					6.702847	5.934422	5.900847		5.50254			3_,7_,13_,17-O-tetracetoxy-15_-hydroxy-5_-O-methylbutyroyloxy-14-oxopremyrsinol _RT1	INCHIKEY:PFDGTTDLWWKNMI-ZBEJMCCTSA-N	C 33H 48O 12	636.3	9.47	1
PS(14:1(9Z)/15:1(9Z))_RT1							5.166678	5.822793		6.180434		5.69314							5.840793	5.987351	6.052077	6.75675	6.117606	6.151687	PS(14:1(9Z)/15:1(9Z))_RT1	INCHIKEY:KBWBPWRHAVDUSA-LBNGHJBZSA-N	C 35H 64NO 10P	689.4	10.69	0
Cluster of Scutellarein 7-methyl ether 6-glucoside_RT5	6.425588	6.397197	6.106429	6.484312	6.573922	6.668999	6.786324	7.011003	6.525122	6.677112	6.395734	6.637949	6.774542	6.161788	6.365358	6.06334	6.265265	6.529745	6.7316	6.873456	6.935211	7.071617	6.612969	6.816797	Cluster of Scutellarein 7-methyl ether 6-glucoside_RT5	INCHIKEY:JSUJHPSAVAWXEN-CIIGYETHSA-N	C 22H 22O 11	462.1	14.14	0.02
Scutellarein 7-methyl ether 6-glucoside_RT5	6.425588	6.397197	6.106429	6.484312	6.573922	6.668999	6.786324	7.011003	6.525122	6.677112	6.395734	6.637949	6.774542	6.161788	6.365358	6.06334	6.265265	6.529745	6.7316	6.873456	6.935211	7.071617	6.612969	6.816797	Scutellarein 7-methyl ether 6-glucoside_RT5	INCHIKEY:JSUJHPSAVAWXEN-CIIGYETHSA-N	C 22H 22O 11	462.1	14.14	0.02
farnesyl triphosphate_RT2	5.500668	6.397197	6.106429	6.484312	6.573922		6.786324	6.633922	6.525122	6.677112	6.395734	6.637949	6.774542	6.161788	6.365358	6.06334	6.265265	6.529745	6.7316	6.873456	6.712815	6.923878	6.612969	6.816797	farnesyl triphosphate_RT2	INCHIKEY:QIOOKVHMPPJVHS-YFVJMOTDSA-N	C 15H 29O 10P 3	462.1	13.96	0.1
Glucosyl 25-hydroxyhexacosanoate_RT3							5.448109						6.948312	5.453064					4.594024						Glucosyl 25-hydroxyhexacosanoate_RT3	INCHIKEY:ATMCRTHCTLYXPM-LYQOBLOLSA-N	C 32H 62O 8	574.4	16.15	0.1
MLS001174881-01!_RT3			4.86658				6.185475	5.990093	6.094658	6.776642	6.518746	6.97548	5.792661	5.270077	5.097653		6.432355	6.221236	7.186119	6.732516	6.183711	6.797846	6.456014	6.910491	MLS001174881-01!_RT3	INCHIKEY:MBMQEIFVQACCCH-LBPRGKRZSA-N	C 18H 22O 5	318.1	13.56	0
Tetradecanedioic acid_RT9							7.026587	7.064248											7.09844						Tetradecanedioic acid_RT9	CASNO:821-38-5	C 14H 26O 4	258.2	17.05	0.12
S-Acetyldihydrolipoamide-E_RT4										6.985444													7.247991	7.258107	S-Acetyldihydrolipoamide-E_RT4	HMDB:HMDB06878	C 10H 19NO 2S 2	249.1	16.08	0.03
1,4-Benzodioxin-2(3H)-one_RT4					6.733317	6.572096	6.999754									6.768687									1,4-Benzodioxin-2(3H)-one_RT4	HMDB:HMDB40528	C 8H 6O 3	150	7.64	0.44
Anandamide (20:l, n-9)_RT3	6.250014	6.167938	5.860476	6.157257	5.118517		6.77429	6.536512	6.779123	6.263676		5.557106		5.175153		6.320345	6.492787	6.219182	5.750083	5.223146	6.342762	6.198384	5.538136	5.535576	Anandamide (20:l, n-9)_RT3	INCHIKEY:YDKRGMXLBRWZJR-KTKRTIGZSA-N	C 22H 43NO 2	353.3	20.78	0.01
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]_RT1	6.830595	6.361764	7.120764	6.024332	6.839894	7.030613	6.728731		5.052274	6.456883	6.425375	6.904354	7.070847	7.036762	6.996834	6.408607	6.291412	6.869776		7.231868					(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]_RT1	HMDB:HMDB41255	C 15H 28O 10	368.2	6.44	0.01
trans-3-Hydroxycotinine glucuronide_RT11	7.278256	7.570803	7.230542	7.196217	7.113904	7.0404	7.438585	7.510553	7.471176	7.634344	7.360586	7.462802	7.399298	7.38814	7.440102	7.21955	7.522962	7.269872	7.447453	7.64398	7.442723	7.62732	7.569476	7.332119	trans-3-Hydroxycotinine glucuronide_RT11	HMDB:HMDB01204	C 16H 20N 2O 8	368.1	17.08	0.02
MLS001142919-01!_RT3							4.813066	6.82002	5.941574	6.379611	6.671844	6.308665							4.774058	6.392251	6.273207	5.479672	5.97362	5.74047	MLS001142919-01!_RT3	INCHIKEY:CNJJMBLXGCDBGS-LQWHRVPQSA-N	C 25H 31N 5O 4S	497.2	13.19	0
MLS000028607-01!	5.549418	5.049292	6.743029		5.342983									5.985081	4.550806										MLS000028607-01!	INCHIKEY:BDIJPBVLZALCFW-UHFFFAOYSA-N	C 19H 24Cl 2N 2	350.1	1.07	0.02
Valorphin_RT1								8.115098	7.072896								6.481569	5.319364	6.75209	6.563829	7.893745	6.7598	7.041714	6.905112	Valorphin_RT1	HMDB:HMDB59789	C 44H 60N 8O 12	892.4	12.72	0
D-erythro-Sphingosine C-15_RT1																	7.152125								D-erythro-Sphingosine C-15_RT1	CASNO:86555-28-4	C 15H 31NO 2	257.2	10.55	0.47
Leupeptin Pr-LL_RT2	7.34909	7.857343	8.037796		6.852229	6.775392									7.356764	7.233045									Leupeptin Pr-LL_RT2	INCHIKEY:BFUKWVVFVGUARP-GTPINHCMSA-N	C 21H 40N 6O 4	440.3	15.08	0
2,3-Secoporrigenin_RT3	6.014946	7.25949		6.751597	6.892873	6.907635		6.102584						7.16514	6.31688	6.939312	7.348102	6.749753			4.524159	4.245865			2,3-Secoporrigenin_RT3	HMDB:HMDB30909	C 27H 40O 6	460.3	13.16	0
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside	7.127173	6.795944	7.048068	6.258877	6.966522	7.288898			4.811682					5.082481		7.189607	6.77372	6.71195		5.154689					xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside	HMDB:HMDB31695	C 17H 24O 8	356.1	13.98	0
Asp-Asp_RT2	6.129069	5.924785	5.854622	6.212746	6.080037	6.016626	5.485064	5.420728	5.447355	5.233294			6.385178	6.057161	5.897058	5.842298	6.436397	6.59426	5.91388	6.019326	5.701871	5.111343	5.564352	5.000795	Asp-Asp_RT2	INCHIKEY:FRYULLIZUDQONW-UHFFFAOYSA-N	C 8H 12N 2O 7	248.1	6.48	0
Fumonisin A1_RT2							6.457644	6.147138	6.296391		7.15343	7.339679								5.232819	6.208237	6.177264	6.049526		Fumonisin A1_RT2	HMDB:HMDB34713	C 36H 61NO 16	763.4	12.77	0.01
N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate_RT1				6.59203		7.381506	6.740548			6.739162						6.889507	6.83744	6.794639							N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate_RT1	INCHIKEY:FPTGOQRFJXQGQS-SAWZVONUSA-N	C 34H 65NO 5S	599.5	13.56	0.05
Diethyldithiocarbamate														5.057598	6.611454										Diethyldithiocarbamate	CASNO:147-84-2	C 5H 11NS 2	149	11.38	0.22
NCGC00180715-02!(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol_RT5			6.864288		6.434722	6.710418	5.989012		6.434835	6.825411		7.014385		6.319524		6.219482							6.068724	4.698865	NCGC00180715-02!(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol_RT5	INCHIKEY:WTFIFQXTQCYJKU-JWVODRKRSA-N	C 13H 14O 3	218.1	10.81	0.68
(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT1								6.619181	6.742597	6.800966			6.655214	6.554151		6.847717		6.772086	7.064682	6.967871	6.913686	6.925329	6.750384	6.644372	(2S,3S,4R)-2-aminohexadecane-1,3,4-triol_RT1	INCHIKEY:OCHZTELGZBWSJD-XHSDSOJGSA-N	C 16H 35NO 3	289.3	9.17	0.01
PE 26:3_RT1			5.682092	5.848612	6.55507	6.119804							6.171291	5.568226	6.604079	6.339345	6.015036								PE 26:3_RT1	INCHIKEY:XCEGBVCSCIPRGA-AHOHEDNCNA-N	C 31H 56NO 8P	601.4	8.29	0
1,8-Octanedithiol_RT13							8.529626		8.262788	8.431993	8.267054		8.854629				8.47826	8.487069				8.589289	8.538816	8.485977	1,8-Octanedithiol_RT13	HMDB:HMDB40348	C 8H 18S 2	178.1	18.73	0.11
Tetrasiloxane, decamethyl-_RT6			5.502019	7.248108	6.807715		6.982724	7.055747	5.329474	7.126481	5.572029	7.008188	7.292693	7.301456			7.276321		7.564325	7.264279	7.134571	7.225225	7.372547	6.811495	Tetrasiloxane, decamethyl-_RT6	CASNO:141-62-8	C 10H 30O 3Si 4	310.1	19.73	0.18
Bisosthenon B_RT3							5.841323	6.404585		7.278183	7.619864	6.48354							6.202875	6.351864	6.257646	6.045378	5.922466	6.149631	Bisosthenon B_RT3	HMDB:HMDB31829	C 28H 24O 8	488.1	12.44	0
Furaltadone_RT8	7.685899	7.553728	7.526848	7.125216	6.886373				7.877614	7.627321	7.538187			7.196003	8.011853	6.801745	7.968055	8.253794		7.364069	7.880394	6.592891	7.036278		Furaltadone_RT8	CASNO:139-91-3	C 13H 16N 4O 6	324.1	11.35	0.53
MG(20:3(8Z,11Z,14Z)/0:0/0:0)_RT7	6.739453	6.75851	6.85461	6.811821	5.474743	6.273341	6.690641	6.697921	6.698586	6.748508	5.107802	6.309651		5.602173	4.85413	6.740378	6.606149	7.108912	6.952701	6.800931	7.095041	6.974177	6.643952	7.063159	MG(20:3(8Z,11Z,14Z)/0:0/0:0)_RT7	HMDB:HMDB11577	C 23H 40O 4	380.3	20.79	0
Imatinib Mesylate	6.610048	4.838872	5.097315	4.85883	6.834273		7.206255	7.060436	7.267876	7.24436	6.910302	7.100016		6.288793	6.836423		4.203367		7.111132	6.704769	7.121703	7.090175	6.23781	6.242186	Imatinib Mesylate	INCHIKEY:YLMAHDNUQAMNNX-UHFFFAOYSA-N	C 30H 35N 7O 4S	589.2	8.64	0
3-(4-Methoxyphenyl)-2-propenal_RT6				8.981651						9.21837			8.920156	8.888374				9.093769	9.23526	9.26102					3-(4-Methoxyphenyl)-2-propenal_RT6	HMDB:HMDB32611	C 10H 10O 2	162.1	23.95	0.35
Trp(Dioxidation)-Asn_RT1	5.307591	5.398778	6.450408	5.849794	6.094739	6.329393		5.264731	5.400857	5.64511	6.418603	6.445846	6.806547	6.719528		5.666707	6.277992	6.774307	5.430659	5.837069	4.457906	5.204767	5.818767	6.035462	Trp(Dioxidation)-Asn_RT1	INCHIKEY:GTLOJQFANPPBBZ-UHFFFAOYSA-N	C 15H 18N 4O 6	350.1	1.35	0.38
NCGC00384810-01!			5.054137				6.32584	6.894719	4.845952				5.960908	5.495122	5.824997				4.220115	6.454635	6.523354		5.111874		NCGC00384810-01!	INCHIKEY:JGUYJMIAKPTIAH-CPYUNXKESA-N	C 32H 50O 8	562.4	12.23	0
Tricin_RT7	7.918705	7.813925		7.675195		7.963346				6.31508			7.350872												Tricin_RT7	INCHIKEY:HRGUSFBJBOKSML-UHFFFAOYSA-N	C 17H 14O 7	330.1	11.8	0.06
1,3-Octadiene_RT3						8.239173																			1,3-Octadiene_RT3	HMDB:HMDB40966	C 8H 14	110.1	8.81	0.47
19-Noretiocholanolone_RT7											7.020654												7.54547		19-Noretiocholanolone_RT7	HMDB:HMDB05886	C 18H 28O 2	276.2	15.58	0.52
PG(18:2(9Z,12Z)/16:1(9Z))_RT1	6.931332	8.094129		7.4577		7.117858	6.52099	7.321076						8.293465	8.305281	7.386679	6.288357	6.669075	7.205032	7.124918	7.109076	6.656539	6.614006	6.737167	PG(18:2(9Z,12Z)/16:1(9Z))_RT1	HMDB:HMDB10646	C 40H 73O 10P	744.5	14.42	0.39
NCGC00380190-01!3,15,21-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoic acid							6.198771	6.196752	6.409905	6.190708	5.892109	6.235455						4.387477	6.097695	5.755452	6.442416	6.642261	6.477041	6.522945	NCGC00380190-01!3,15,21-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoic acid	INCHIKEY:ZPUOWQZPFGUNIS-JWJLNRDPSA-N	C 40H 74O 20	874.5	13.37	0
Prostaglandin E2 p-benzamidophenyl ester_RT1								6.570542																	Prostaglandin E2 p-benzamidophenyl ester_RT1	CASNO:57790-53-1	C 33H 41NO 6	547.3	7.89	0.47
2-(4-Methyl-5-thiazolyl)ethyl butanoate_RT1	8.147531	6.994007															7.389638	8.272155							2-(4-Methyl-5-thiazolyl)ethyl butanoate_RT1	HMDB:HMDB32418	C 10H 15NO 2S	213.1	1.73	0.13
Kuwanon Z_RT4											6.941154	7.088006									7.330842				Kuwanon Z_RT4	HMDB:HMDB33297	C 34H 26O 10	594.2	6.39	0.27
9-Keto heptadecylic acid_RT5	4.873838															7.024028		5.826673			5.712678	4.627053			9-Keto heptadecylic acid_RT5	INCHIKEY:WZSITNWWIVIACY-UHFFFAOYSA-N	C 17H 32O 3	284.2	12.4	0.1
THIAMINE PYROPHOSPHATE					5.284137		6.966976	6.8267	7.108394		6.501107		6.337017	6.309495	6.896978	6.59843			6.66966	4.032669	4.440891	7.056752	6.615894	6.540633	THIAMINE PYROPHOSPHATE	INCHIKEY:AYEKOFBPNLCAJY-UHFFFAOYSA-N	C 12H 18N 4O 7P 2S	424	1.57	0.01
10-nitro-9E-octadecenoic acid_RT12															6.262062										10-nitro-9E-octadecenoic acid_RT12	INCHIKEY:WRADPCFZZWXOTI-BMRADRMJSA-N	C 18H 33NO 4	327.2	12.81	0.47
Lauryl palmitate_RT2																					4.615961	6.640273	6.223925		Lauryl palmitate_RT2	INCHIKEY:GULIJHQUYGTWSO-UHFFFAOYSA-N	C 28H 56O 2	424.4	18.01	0.01
Acrimarine N_RT2	6.781575	6.883804		7.073944		7.281735	7.354714	7.122732	7.266206	7.547723	7.458326	6.567807	6.37048	7.111286		7.348462	7.119261	7.015481	6.691035	7.232953	7.146214	7.595366	7.48618	7.430218	Acrimarine N_RT2	HMDB:HMDB40791	C 32H 31NO 8	557.2	7.91	0.1
Ala-Ala-Ala-Ala-Ala			6.842444					6.668069						6.036225	6.48136					4.596547	6.07054				Ala-Ala-Ala-Ala-Ala	CASNO:10183-34-3	C 15H 27N 5O 6	373.2	5.84	0.45
3beta-Hydroxychol-4-en-24-oic Acid_RT2																6.570163	6.2792								3beta-Hydroxychol-4-en-24-oic Acid_RT2	INCHIKEY:PBEOKCZYNAQOKE-QIZZZRFXSA-N	C 24H 38O 3	374.3	14.25	0.03
(3S,6E)-Nerolidol_RT9	8.125968		8.210893		8.223145										8.400199										(3S,6E)-Nerolidol_RT9	HMDB:HMDB41629	C 13H 22O	194.2	22.52	0.38
lysoDGTS 23:1_RT2																							6.666683		lysoDGTS 23:1_RT2	INCHIKEY:JSGDKKUGDJHCAG-FOCLMDBBNA-N	C 33H 63NO 6	569.5	13.39	0.47
Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]_RT1								6.565006									6.6579			6.937608	6.994101		6.923015		Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]_RT1	HMDB:HMDB37938	C 42H 46O 24	934.2	10.77	0.19
(+)-alpha-Pinene_RT5		8.854884						8.877087	8.701895		7.540617		7.010439												(+)-alpha-Pinene_RT5	INCHIKEY:GRWFGVWFFZKLTI-RKDXNWHRSA-N	C 10H 16	136.1	16.17	0.15
Methyl 3-Octenoate_RT10												8.214991													Methyl 3-Octenoate_RT10	HMDB:HMDB59728	C 9H 16O 2	156.1	16.15	0.47
Hirsutin_RT4	6.798026	6.460697	6.303748	7.878144	6.550719	6.60744	6.885912	7.738286	7.301014	6.997488	7.027087	6.812856	6.282095	5.84943	5.922523	6.644763	6.905763	6.651781	8.007442	6.873257	6.837086	7.955966	7.861427	6.655105	Hirsutin_RT4	HMDB:HMDB35923	C 10H 19NOS 2	233.1	20.7	0.04
MLS002695932-01!_RT2			6.942671	6.375211		6.964963									7.387323		7.767917	7.257277		6.537697	8.170793	7.563374			MLS002695932-01!_RT2	INCHIKEY:AMOGMTLMADGEOQ-CFTQXCTRSA-N	C 20H 24O 11	440.1	8.86	0.61
N-Nonanoyl-L-homoserine lactone_RT2	7.194303		7.284923		6.918798	7.307529	6.901453	7.01849	6.940687	6.305568	7.28701	6.973916	7.185804			7.136386			6.955604		6.450686	6.424257	7.130256	6.602178	N-Nonanoyl-L-homoserine lactone_RT2	CASNO:177158-21-3	C 13H 23NO 3	241.2	10.95	0.84
_130094_RT2	6.302991	6.215804	6.41668	5.163751	5.888209	5.862606	6.783341	6.593008	6.890017	6.412399	6.765208	6.430073	5.631406	5.813985	6.107005		8.138772	6.181041	6.431037	6.435538	7.081574	6.116046	6.362843	6.305366	_130094_RT2	INCHIKEY:PRYGKAJEGXTQNF-UHFFFAOYSA-N	C 20H 14N 4O 3	358.1	8.69	0.4
Shoyuflavone B_RT1	7.267559	7.812313	7.858685	7.41097	8.250629	7.297842	9.202494	8.926132	9.098717	9.330663	8.669964	9.203424	8.678326	8.30617	8.677957	8.660185	7.54716	7.251936	8.468768	8.287534	8.369161	9.025978	8.720909	8.863125	Shoyuflavone B_RT1	HMDB:HMDB34589	C 19H 14O 10	402.1	1.74	0
Protorifamycin I_RT3	8.242168	8.28088	8.345463	8.073278	8.117144	8.083071	8.387073	7.427506	8.267861	8.456904	8.145067	8.301117	7.93022	8.064882	8.135096	8.281648	8.400707	8.331347	8.40242	8.47108	8.406427	8.407716	8.373569	8.302843	Protorifamycin I_RT3	INCHIKEY:DWSNNJANRGBGNU-WVBZPEKPSA-N	C 35H 45NO 10	639.3	11.48	0.15
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol_RT14			7.824663		8.010246		7.643708		7.333912	7.522749	7.29461	7.520414					7.089199		7.511638	7.366761	7.883082		7.631917	7.513466	(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol_RT14	HMDB:HMDB31963	C 18H 30O 5	326.2	15.61	0.34
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione_RT1	8.17381	7.947614		8.342552	7.999429	8.013578							7.470829			7.801352									2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione_RT1	HMDB:HMDB33191	C 13H 18O 4	238.1	8.47	0
NCGC00381117-01!2-amino-4-hydroxy-5-[[1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]amino]-5-oxopentanoic acid																	5.690073			6.424422		6.453924	5.400578		NCGC00381117-01!2-amino-4-hydroxy-5-[[1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]amino]-5-oxopentanoic acid	INCHIKEY:KPJWCCNQYSXELE-UHFFFAOYSA-N	C 16H 24N 2O 7	356.2	15.27	0.45
9-hydroxy-dodecanoic acid_RT4	5.515238	5.985999	6.295625	6.521267	6.324833	6.149034	6.62002	6.592008	6.371062	6.572862	6.117134	6.489363	6.156333	5.672111	6.069	6.002692	6.309237	6.19638	6.562191	6.74896	6.684278	6.435437	6.750642	6.640617	9-hydroxy-dodecanoic acid_RT4	INCHIKEY:XKNUGGWMUJBFJT-UHFFFAOYSA-N	C 12H 24O 3	216.2	9.25	0
Cluster of Disialyllactose	7.568352	7.639235	7.664936	7.633382	7.618499	7.801866	7.019957	7.531223	7.025957	7.383236	7.364654	8.0155		7.925062	7.894486	7.598802		7.40951	7.411085	7.630335	7.679179	6.863273		7.386087	Cluster of Disialyllactose	HMDB:HMDB06692	C 34H 56N 2O 27	924.3	11.28	0.32
Disialyllactose	7.568352	7.639235	7.664936	7.633382	7.618499	7.801866	7.019957	7.531223	7.025957	7.383236	7.364654	8.0155		7.925062	7.894486	7.598802		7.40951	7.411085	7.630335	7.679179	6.863273		7.386087	Disialyllactose	HMDB:HMDB06692	C 34H 56N 2O 27	924.3	11.28	0.32
Pedein A_RT2														4.272863	5.750087	6.699129									Pedein A_RT2	INCHIKEY:KOTACARTLSNDDK-UHDSGEJPSA-N	C 43H 53ClN 8O 13	924.3	11.35	0.47
Suxibuzone_RT3	8.073207	7.730383	7.7259	7.992784	7.884443	7.924657	7.545975	7.3673		7.566975	7.449726	7.522205	7.989594	8.115657				7.876393		7.788252			7.615443	7.615691	Suxibuzone_RT3	HMDB:HMDB42019	C 24H 26N 2O 6	438.2	9.81	0.2
LysoPE(22:1(13Z)/0:0)_RT2	7.765519			7.870128	8.271559	8.123722	8.315067		7.89344	7.684659	7.60123			7.91908			7.736065	8.183624	7.740115		8.177197				LysoPE(22:1(13Z)/0:0)_RT2	HMDB:HMDB11521	C 27H 54NO 7P	535.4	13.96	0.2
Pentylbenzene_RT8		7.08459																							Pentylbenzene_RT8	HMDB:HMDB59834	C 11H 16	148.1	16.14	0.47
2-(3-Carboxy-3-(methylammonio)propyl)-L-histidine_RT1	4.290475		4.82168				5.573499	6.126686	5.95522	6.708536	5.20819	5.440148	5.36879	5.928773	5.776142		5.496347	5.107704	6.549662	6.176968	5.86311			5.415185	2-(3-Carboxy-3-(methylammonio)propyl)-L-histidine_RT1	HMDB:HMDB11654	C 11H 19N 4O 4	271.1	7.83	0
PC 36:5_RT3					7.293326	7.514871	8.829371	8.48943	8.924992			7.120178		7.381492	7.303758				7.595696					8.34445	PC 36:5_RT3	INCHIKEY:OFPDBVNCNKVYMH-CVSWTAQDNA-N	C 44H 78NO 8P	779.5	14.98	0
Cluster of MLS001304065-01!	8.056998	7.741425	7.82194	8.429156	7.49531	7.500929	7.005684	6.838295	6.920941	6.751913	6.656573	6.486558	7.103574	7.291538	7.592441	7.077771	7.173826	7.074926	7.38095	6.724196	6.488412	6.834249	6.540705		Cluster of MLS001304065-01!	INCHIKEY:OVCDSSHSILBFBN-UHFFFAOYSA-N	C 20H 22ClN 3O	355.1	1.13	0
MLS001304065-01!	7.141339	7.159084	7.250079	7.487134	7.30688	7.085876	7.005684	6.82746	6.920941	6.751913	6.656573	6.486558	6.43235	6.724017	7.064399	7.04902	7.054313		7.351012	6.541313	6.488412	6.834249	6.540705		MLS001304065-01!	INCHIKEY:OVCDSSHSILBFBN-UHFFFAOYSA-N	C 20H 22ClN 3O	355.1	1.13	0.1
S-Adenosylmethioninamine	8.056998	7.741425	7.82194	8.429156	7.49531	7.500929	7.005684	6.838295	6.920941	6.751913	6.656573	6.486558	7.103574	7.291538	7.592441	7.077771	7.173826	7.074926	7.38095	6.724196	6.488412	6.834249	6.540705		S-Adenosylmethioninamine	HMDB:HMDB00988	C 14H 23N 6O 3S	355.2	1.17	0
Hydroxypropionylcarnitine_RT7	7.991753	7.965219	7.995406	7.975185	7.957971	7.565337	7.974408	8.005586	7.892287	8.131686	7.778631	7.233952	7.576815	7.964365	8.012981	7.933153	8.16431	8.124329	8.182565	8.210377	8.133026	8.138613	8.025217	7.238735	Hydroxypropionylcarnitine_RT7	HMDB:HMDB13125	C 10H 19NO 5	233.1	20.78	0.49
Pregeijerene_RT1	8.264461	7.980371			8.21333	8.104344							7.443194	7.988453				8.409056							Pregeijerene_RT1	HMDB:HMDB36759	C 12H 18	162.1	9.68	0.22
Jasmolone glucoside	6.723251	6.740806	7.235981		6.278223	5.392365	7.116768	6.637212	6.510462	7.020391	4.871796	6.792928	6.977286	6.950423	6.334483	7.163225	6.401631	6.894006	6.874507	7.027975	7.067688	6.886476	6.217283	6.151792	Jasmolone glucoside	HMDB:HMDB32870	C 17H 26O 7	342.2	16.15	0.08
PS(O-16:0/13:0)_RT3		6.95297		7.199849	7.154347	7.391913	7.834897	7.83695	7.457647		7.154364	7.290324			6.936365	7.340643	7.18251	7.399921	7.51558	7.457822	7.535313	7.581683	7.440734	7.635589	PS(O-16:0/13:0)_RT3	INCHIKEY:UJEVNPCKESBVQY-SAIUNTKASA-N	C 35H 70NO 9P	679.5	16.17	0
MG 19:0_RT2							5.295173	5.697024					5.441646						6.64254		6.47874		5.42496		MG 19:0_RT2	INCHIKEY:WWTTXMMZHOBTAM-RNZRUAGMNA-N	C 22H 44O 4	372.3	14.26	0.04
DGTS 36:11_RT2																				6.60486			7.366343		DGTS 36:11_RT2	INCHIKEY:LDPMLHCPLRNSBY-LCOCKJSFSA-N	C 46H 67NO 7	745.5	12.79	0.51
N-acetylleukotriene E4_RT2							7.821357	8.755068	7.779656	8.434496	7.913935				7.987828	7.480724			8.000998	8.600628	8.620317		8.041433	7.578538	N-acetylleukotriene E4_RT2	INCHIKEY:BGGYAYMMFYBWEX-PJEAHERNSA-N	C 25H 39NO 6S	481.2	8	0.01
Tjipanazole A2_RT1	6.936202	6.719078	7.199217	6.798428	6.888768	6.956508	5.702239	5.367457	5.121026	4.808776			6.972804	7.313202	7.405513	6.643818	7.213741	7.208037		5.826982	5.68004		4.594244		Tjipanazole A2_RT1	INCHIKEY:FDYWPCLQYXMCJD-DFLPIBHLSA-N	C 24H 20Cl 2N 2O 4	470.1	6.17	0
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT7			8.537416				7.941644	7.587912			7.069366					7.907214			7.882586	7.736731					Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT7	INCHIKEY:QZNRDKYJASOYMZ-QBCCLPOMSA-N	C 45H 38O 18	866.2	14.88	0.43
Asn-His_RT2	8.359424			6.708733		7.055549					6.313927	6.647454					6.81541				7.12229		7.192565	6.666688	Asn-His_RT2	INCHIKEY:FFMIYIMKQIMDPK-UHFFFAOYSA-N	C 10H 15N 5O 4	269.1	6.18	0.75
13-Docosenamide, (Z)-_RT1								4.478881								5.802327	5.985285	6.391479							13-Docosenamide, (Z)-_RT1	CASNO:112-84-5	C 22H 43NO	337.3	11.34	0
3-Methyl-5-pentyl-2-furanundecanoic acid_RT4																6.849085									3-Methyl-5-pentyl-2-furanundecanoic acid_RT4	HMDB:HMDB31005	C 21H 36O 3	336.3	13.16	0.47
2-methylbacteriohopane-32,33,34,35-tetrol_RT1	7.391325	6.642831					7.195326	7.459493		6.652332	7.376444	7.138037			7.134483	7.126236						7.59182		7.131959	2-methylbacteriohopane-32,33,34,35-tetrol_RT1	INCHIKEY:PUIJQPKZJCMHTP-VNTKYKRPSA-N	C 36H 64O 4	560.5	9.66	0.31
DGTS 36:9								6.149665											6.542172	6.486749	6.304502	5.704226	6.238853		DGTS 36:9	INCHIKEY:XBWMPPRFFYSOJP-XJYZDGOESA-N	C 46H 71NO 7	749.5	14.35	0
Chalcomoracin_RT2													6.248285	5.32748	6.4726	7.04937				3.949103					Chalcomoracin_RT2	HMDB:HMDB30069	C 39H 36O 9	648.2	15.79	0.01
lysoDGTS 24:2_RT2																						5.988147	6.789814		lysoDGTS 24:2_RT2	INCHIKEY:HRINOVBFBSGURV-KQHSAVHANA-N	C 34H 63NO 6	581.5	14.88	0.12
N'-Hydroxyneosaxitoxin_RT2	6.519184	6.351737	6.093568	6.337842									6.067758	5.878966	6.084113										N'-Hydroxyneosaxitoxin_RT2	HMDB:HMDB33665	C 10H 17N 7O 6	331.1	4.03	0
11Z-Hexadecenal_RT3															7.668097										11Z-Hexadecenal_RT3	INCHIKEY:AMTITFMUKRZZEE-WAYWQWQTSA-N	C 16H 30O	238.2	5.06	0.47
5E,7Z-Dodecadienal_RT4																8.233003				8.49828					5E,7Z-Dodecadienal_RT4	INCHIKEY:LDQDYNHCLZNOFB-IGTJQSIKSA-N	C 12H 20O	180.2	23.85	0.54
Furanoid acid - F6_RT3	6.547006	6.704658	6.447946	6.453872	6.315743	5.778404	6.971785	6.939742	6.848045	6.991318	5.43246	7.084486	6.703805	5.678822	6.221552	6.667308	6.385249	6.714379	6.824469	6.784796	6.941443	7.375546	6.711686	6.849055	Furanoid acid - F6_RT3	INCHIKEY:MCTXSZNBSIMKTO-UHFFFAOYSA-N	C 22H 38O 3	350.3	16.17	0.22
(23S)-1alpha,23-dihydroxy-25,26-didehydrovitamin D3 / (23S)-1alpha,23-dihydroxy-25,26-didehydrocholecalciferol_RT7	6.3484	6.540866															7.012993								(23S)-1alpha,23-dihydroxy-25,26-didehydrovitamin D3 / (23S)-1alpha,23-dihydroxy-25,26-didehydrocholecalciferol_RT7	INCHIKEY:ACJNSKMSASXJHM-FHDFVMASSA-N	C 27H 42O 3	414.3	15.94	0.36
7Z,11E-Hexadecadienal_RT8																							6.529993		7Z,11E-Hexadecadienal_RT8	INCHIKEY:PNIJIQLUXSITRW-QMRMAQATSA-N	C 16H 28O	236.2	17.39	0.47
11E-Eicosen-1-ol	7.056691	5.104533	6.910862	5.447881	5.270696					6.915677				7.131565	7.188368	5.004798	7.274409	7.281673	7.259027	7.236354	6.471522	7.273559	6.296024		11E-Eicosen-1-ol	INCHIKEY:QYOZAXQSDUAPDS-MDZDMXLPSA-N	C 20H 40O	296.3	25.24	0.18
Acidissiminol epoxide_RT4	7.441904	7.228004	7.081924	7.199201	7.641912	7.700901	7.461975	7.500634	7.380651	7.960749	7.711304	7.820595	7.067095	7.460556	7.234645	7.104479	7.554805	7.494142	7.932924	7.609017	7.54459	8.243282	7.937099	7.9641	Acidissiminol epoxide_RT4	HMDB:HMDB40793	C 25H 31NO 4	409.2	13.1	0
1-Aminohydantoin, 2-nitrobenzaldehyde derivative_RT2							5.629767	6.706567		6.400047	6.66539	5.55374		4.228786	5.70802		6.600418	6.562172	7.131776	6.60276	6.379222	7.019346	7.089379	6.732567	1-Aminohydantoin, 2-nitrobenzaldehyde derivative_RT2	CASNO:623145-57-3	C 10H 8N 4O 4	248.1	15.27	0
4-Hydroxyphthalide_RT6					6.373619					6.633296		6.632247									6.298275				4-Hydroxyphthalide_RT6	HMDB:HMDB32598	C 8H 6O 3	150	9.5	0.06
Isookanin_RT2												8.302991													Isookanin_RT2	INCHIKEY:ZPVNWCMRCGXRJD-UHFFFAOYSA-N	C 15H 12O 6	288.1	4.06	0.47
7-oxo-11E,13-Tetradecadienoic acid_RT4			6.473534		6.021258		6.850896	6.653749	5.818264	7.050569	6.871548	7.220758					5.321201	6.030005	6.817153	7.135175	6.717735	6.665609	5.122169	6.726128	7-oxo-11E,13-Tetradecadienoic acid_RT4	INCHIKEY:UXENOYDVEDGVDV-ONEGZZNKSA-N	C 14H 22O 3	238.2	15.19	0
12S-acetoxy-punaglandin 2_RT4			7.482707		7.079599		7.520842		7.364087			7.24779	7.084231	6.837022	7.002091	7.239541	6.736374	6.983602	7.602088	7.320058	7.41501	7.265791	7.259805	7.426336	12S-acetoxy-punaglandin 2_RT4	INCHIKEY:QCXWMBWSNWERAP-OSOZVZRNSA-N	C 29H 41ClO 11	600.2	12.12	0.19
N-palmitoyl glutamine_RT2								6.67074						5.199887	6.193605								6.977302		N-palmitoyl glutamine_RT2	INCHIKEY:KCXYSRAVPMMHKU-SFHVURJKSA-N	C 21H 40N 2O 4	384.3	14.29	0.59
9-Hexadecenoylcarnitine_RT2						6.868511	6.965155	7.030881	6.929028					6.90692		7.156641					7.021163		6.872324		9-Hexadecenoylcarnitine_RT2	HMDB:HMDB13207	C 23H 43NO 4	397.3	16.35	0.27
Delavirdine_RT1		7.813852	8.211644	7.737606														6.571312							Delavirdine_RT1	HMDB:HMDB14843	C 22H 28N 6O 3S	456.2	6.31	0.08
6-Hydroxyluteolin 6,7,3'-trimethyl ether 4'-glucoside_RT2	6.062598	6.327796	6.005816	6.326439	6.345465	6.752868							5.91835	5.326874	5.291573	6.187716	6.192786	6.22445							6-Hydroxyluteolin 6,7,3'-trimethyl ether 4'-glucoside_RT2	INCHIKEY:DESCMBTYIJAXJU-WOZFEVOZSA-N	C 24H 26O 12	506.1	10.16	0
Val-Asn-Arg_RT3	6.522079	7.892632	8.258883	5.539137			6.032562	6.43485	6.802704	8.186831	5.899686	6.727293				6.064443	5.431945	6.20979	6.48631	6.638146	6.964238	7.146655	6.231257	6.485021	Val-Asn-Arg_RT3	INCHIKEY:UDLYXGYWTVOIKU-UHFFFAOYSA-N	C 15H 29N 7O 5	387.2	16.2	0
Flunixin meglumin_RT1	7.486596	7.451351	7.285666	7.23434	8.109179	7.64792		6.401804	7.081175	5.983077			6.264587	6.382027	6.592752	6.992218		6.704456		5.15534	5.941561				Flunixin meglumin_RT1	INCHIKEY:MGCCHNLNRBULBU-WZTVWXICSA-N	C 21H 28F 3N 3O 7	491.2	1.2	0
4-Acetamido-2-amino-6-nitrotoluene_RT2	7.12655	6.707059	6.923343	7.156168	6.928053	6.783923	5.45865	6.690235	6.118991	6.770754	6.752488	6.798636	6.624018	6.529843	6.69905	6.507827	6.384025	6.554923	6.79809	6.379124	6.657598	5.676229	4.904212	5.037488	4-Acetamido-2-amino-6-nitrotoluene_RT2	HMDB:HMDB60384	C 9H 11N 3O 3	209.1	10.23	0
CerP 36:2_RT4	7.060791	7.012347	7.073195	6.748652	6.933851	6.986204	6.811821	7.007051	6.666237	7.239468	6.806066		6.557425	6.74018	6.609688	6.987663	6.968508	7.111642	7.014247	7.154432		7.062373	6.556876	6.791217	CerP 36:2_RT4	INCHIKEY:HOOJDMQIUTXSPU-RHPAUOISSA-N	C 36H 70NO 6P	643.5	14.6	0.65
2,3-dinor, 6-keto-PGF1alpha_RT3												7.249304							6.680012	6.256927		6.983623		6.873175	2,3-dinor, 6-keto-PGF1alpha_RT3	INCHIKEY:DNKGWNLXBRCUCF-NLOSNHEGSA-N	C 18H 30O 6	342.2	9.06	0.21
6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid gamma lactone_RT1							6.255033	6.93525	6.679994	6.659492	6.825537	6.776962							6.939448	6.68408	6.317162	6.781538	6.717941	6.593193	6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid gamma lactone_RT1	INCHIKEY:FCRONHVVGUHKJB-QNEBEIHSSA-N	C 20H 31IO 2	430.1	13.67	0
Phomopsin A	6.527832	6.739456	6.756066	6.705958	5.863055	6.381921																			Phomopsin A	HMDB:HMDB30447	C 36H 45ClN 6O 12	788.3	11.57	0
(Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne_RT3	7.189823	7.146271	7.251825	7.067716	6.989707	7.051839	7.356867	7.55373	7.526059	7.471351	7.556245	7.5411	6.951705	7.692879	7.275008	7.19773	7.251685	7.927454	7.630043	7.249805	7.350898	8.161566	8.120541	7.149032	(Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne_RT3	HMDB:HMDB32688	C 12H 12S	188.1	10.32	0.14
Epigallocatechin 3-O-(3-O-methylgallate)_RT2	5.727036		6.841087	6.457663	6.414145	6.268397				5.309355			6.688689		6.912357	5.367727	4.867192	5.320441							Epigallocatechin 3-O-(3-O-methylgallate)_RT2	INCHIKEY:WVRDOLPMKOCJRJ-DENIHFKCSA-N	C 23H 20O 11	472.1	5.7	0.01
15R-PGE2 methyl ester, 15-acetate_RT4										6.500518									6.349482	6.302603		6.638776		6.710757	15R-PGE2 methyl ester, 15-acetate_RT4	INCHIKEY:IDRDPQADACSXNY-ZQGVEFHQSA-N	C 23H 36O 6	408.3	12.44	0.07
Dinor-PGF2alpha_RT1	7.002273		7.113362		7.14423								7.568241		7.804593	7.074532	7.810184	7.778532	7.562492						Dinor-PGF2alpha_RT1	INCHIKEY:IDKLJIUIJUVJNR-XJEQWDHQSA-N	C 18H 30O 5	326.2	7.25	0.04
8-Hydroxyadenine_RT3		7.780502	7.713318	7.320599		7.755541		6.852545	7.070194	7.571566			7.49318	7.712143			8.341032	8.014565		7.052032	7.391912	6.992851	7.151828	7.154071	8-Hydroxyadenine_RT3	HMDB:HMDB00542	C 5H 5N 5O	151	2.81	0.74
PE(P-16:0/15:1(9Z))_RT2								6.940038	7.169578										7.916059	7.151886					PE(P-16:0/15:1(9Z))_RT2	INCHIKEY:YGXCGMXZNIDWDO-NKZBRUQTSA-N	C 36H 70NO 7P	659.5	13.31	0.07
TRH, free acid_RT2	6.676267		6.84162	6.691956	6.88865			6.554941						6.539707		6.715273				6.673606					TRH, free acid_RT2	CASNO:24769-58-2	C 16H 21N 5O 5	363.2	6.35	0.39
2S-aminohexadecanoic acid_RT1		6.781334				7.015666		5.620448																5.403388	2S-aminohexadecanoic acid_RT1	INCHIKEY:XELWBYCKQCNAGY-HNNXBMFYSA-N	C 16H 33NO 2	271.3	10.55	0.65
MLS000069388-01!(R)-(+)-SKF-38393 HYDROCHLORIDE_RT1	6.818133	6.396027	6.637457	6.951892	6.204428	6.254338			5.086895				7.476559	7.446488		6.234347	6.28605	6.515862	4.192715						MLS000069388-01!(R)-(+)-SKF-38393 HYDROCHLORIDE_RT1	INCHIKEY:YEWHJCLOUYPAOH-PFEQFJNWSA-N	C 16H 18ClNO 2	291.1	0.96	0
Methadone-d3_RT6																				7.434096					Methadone-d3_RT6	CASNO:60263-63-0	C 21H 27NO	312.2	9.58	0.47
PC(13:0/18:2(9Z,12Z))_RT1																			7.484592						PC(13:0/18:2(9Z,12Z))_RT1	INCHIKEY:VYIZOJIGQOJWGL-HFWMYYSASA-N	C 39H 74NO 8P	715.5	11.58	0.47
Isopiperolein B_RT2		7.431631			7.812074		7.038002					6.783065		7.495587	7.021227	7.397992	7.19	7.458779		6.879169	7.197786		7.131774	7.004195	Isopiperolein B_RT2	HMDB:HMDB33959	C 21H 29NO 3	343.2	10.75	0.57
L-Dopachrome_RT1	6.054458	6.123179	6.64499	5.128113		6.264078								6.563555	5.632831		6.406013	6.729881	4.894875						L-Dopachrome_RT1	HMDB:HMDB01430	C 9H 7NO 4	193	1.23	0.02
Kissoones A_RT6													8.056106												Kissoones A_RT6	INCHIKEY:WCZCSOXIWRFHNZ-UPQREJAMSA-N	C 15H 22O	218.2	25.25	0.47
SM 28:2	6.106359	6.222932	6.011742	5.517355		5.654525	4.849763	6.528533	7.319016	5.759664	5.460575	5.824509	6.193117		6.26184	6.292126			5.632193	6.406197	5.961155	5.190614	4.908361	4.732571	SM 28:2	INCHIKEY:PYWZVMBLIAYFTQ-WJFDXVDMNA-N	C 33H 65N 2O 6P	616.5	13.37	0.31
N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT2																7.298842									N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT2	HMDB:HMDB41142	C 18H 25NO 2	287.2	1.3	0.47
G1Cer 37:4_RT1		6.812621					7.39473			6.956248				7.205735						6.986923					G1Cer 37:4_RT1	INCHIKEY:ODHMZPHJZUNZDO-GLTQWPBONA-N	C 43H 77NO 8	735.6	16.49	0.81
Maleic acid_RT3								7.109819													6.685583		6.847595	7.079289	Maleic acid_RT3	CASNO:110-16-7	C 4H 4O 4	116	9.94	0.22
Prephytoene diphosphate_RT2		7.836369	7.781648	7.691929	7.867476		7.873353			8.877474			7.457425	7.974747			7.659606		8.880985	8.798731					Prephytoene diphosphate_RT2	HMDB:HMDB03023	C 40H 68O 7P 2	722.4	12.92	0.45
Quercetin 3-rutinoside-7,3'-diglucoside_RT2	6.498601	6.626367	6.646885	6.323256	6.80406	7.008991	5.34797		5.578668	5.98183	6.042621	6.057184		6.865798	7.034405	6.325408	6.76614	7.188609	5.85004					6.27968	Quercetin 3-rutinoside-7,3'-diglucoside_RT2	INCHIKEY:OMIUWTZERGHBER-FPDSPUIJSA-N	C 39H 50O 26	934.3	10.78	0.01
PE 29:5_RT1	7.423261	6.985638	7.080116	7.02036	6.961411	6.955164		5.545021			5.127311		7.40413	6.942487	7.337738	6.903995	6.843199		5.31126	4.698101	5.682848		4.978266		PE 29:5_RT1	INCHIKEY:KPQOZYYZJGIQAH-HNYKTIHNNA-N	C 34H 58NO 8P	639.4	10.76	0
3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT1	6.580312	5.125458	6.246046	7.980465	8.237741	7.325044	7.885449	7.577132	7.344866	7.784092	7.567032	7.506889	7.327997	7.510126	8.017482	8.364789	7.992521	7.916572	8.285011	7.534684	7.881668	7.896811	7.543172	7.340352	3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT1	HMDB:HMDB39307	C 19H 20O 12	440.1	1.19	0
Cer 27:0_RT1	4.280235	6.156847				4.894601	6.15639	5.294639	5.412179					5.014217	4.585327		5.51437	5.752999	6.426243	6.720993	6.58297	6.498731	6.460774	5.560133	Cer 27:0_RT1	INCHIKEY:SLDBPRSGMDXHSM-TWKOHBGMNA-N	C 27H 55NO 3	441.4	14.22	0
Nizatidine_RT3	6.296654	6.156526	6.186604	6.400904	6.304195	6.199358	6.059224		6.148564	6.199278	6.075742	6.015894	5.973851	6.243057	6.238833	6.051452	6.249861	6.371634	6.336066	6.055023	6.208523	6.131578		5.998972	Nizatidine_RT3	CASNO:76963-41-2	C 12H 21N 5O 2S 2	331.1	12.87	0.14
PA(13:0/18:1(9Z))									6.600685					6.290607		4.950123	5.644546	5.452734							PA(13:0/18:1(9Z))	INCHIKEY:QVTNWQVWHPUKDN-PHIJBUCWSA-N	C 34H 65O 8P	632.4	13.49	0.39
Maysin 3'-methyl ether_RT1					5.089078		6.325677	6.509484	6.400781	6.536433	6.928387	6.663581				4.67878	5.555518	5.902387	6.019958	6.030768	6.598169	6.706478	6.944291	6.313729	Maysin 3'-methyl ether_RT1	HMDB:HMDB37420	C 28H 30O 14	590.2	8.17	0
Embinoidin_RT3							5.953268		6.394343	6.839705									6.13622	7.225602	6.952307	6.080712		6.771626	Embinoidin_RT3	INCHIKEY:NFERLOPAIHIYNM-QWWBXZCBSA-N	C 29H 34O 15	622.2	14.31	0.03
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide_RT1	6.572857	6.23267	6.499127	6.499239	6.777958	6.718397	6.064489	5.380535			5.134262	4.907399	5.731933	6.500682	6.455385	6.589823	7.104654	6.744653	6.116039	4.855922	4.948054	5.23258			4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide_RT1	HMDB:HMDB59980	C 17H 22O 9	370.1	1.03	0
Tri(2-chloroethyl) phosphate_RT4	7.716249	7.653235	7.694461		7.567976	7.205341	7.641805	7.683797	7.544576	7.823472	7.468472	7.480977		7.509893	7.682795	7.611369	7.902187	7.757333	7.691861		7.616851	7.664872	7.702072	7.66521	Tri(2-chloroethyl) phosphate_RT4	CASNO:115-96-8	C 6H 12Cl 3O 4P	284	26.2	0.21
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT5	7.312761	7.555429	7.535388	7.27537	6.93475	6.861832	7.186344	7.340848	7.65333	7.425996	7.411584	7.184451	6.241958	7.412208		7.495038	7.29276	7.177886	7.838724	7.380677	7.516271	7.686202	6.915022	7.011709	Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT5	HMDB:HMDB32221	C 15H 31NS 2	289.2	15.57	0.05
Cluster of Methyl dihydrophaseate_RT3	7.312856	7.700552	7.751326	6.682479	6.811957	6.54283	7.228216	7.383255	7.405453	7.446643	6.921449	7.159843			6.556426	7.269332	7.247896	7.084963	7.571787	7.500968	7.077117	7.315628	6.956355	7.221223	Cluster of Methyl dihydrophaseate_RT3	HMDB:HMDB39376	C 16H 24O 5	296.2	16.02	0
Methyl dihydrophaseate_RT3	7.312856	7.700552	7.751326	6.682479	6.811957	6.54283	7.228216	7.383255	7.405453	7.446643	6.921449	7.159843			6.556426	7.269332	7.247896	7.084963	7.571787	7.500968	7.077117	7.315628	6.956355	7.221223	Methyl dihydrophaseate_RT3	HMDB:HMDB39376	C 16H 24O 5	296.2	16.02	0
Panaxydol chlorohydrine	7.030602					6.54283	6.983951	7.263411	7.338368	7.330524	6.866128				6.229639	7.201343	7.196778	7.064125	7.310333	7.284529	6.845359	6.891716	6.757072	7.080808	Panaxydol chlorohydrine	INCHIKEY:PBNFQEYKZLUTLH-UHFFFAOYSA-N	C 17H 25ClO 2	296.2	15.87	0.01
4-methyl-hexadecanedioic acid_RT2	7.350724	7.671963	7.532127	7.472428	7.348985	7.48071			7.652778		6.872481	7.177507	6.73498	7.243531	7.558329	7.209439	7.497226		7.521958	7.092161	7.19482	7.304331	7.65014		4-methyl-hexadecanedioic acid_RT2	INCHIKEY:KSYZCGLLQVZXFS-UHFFFAOYSA-N	C 17H 32O 4	300.2	11.01	0.49
2'-Hydroxy-5'-methoxybiochanin A_RT6			7.78501																						2'-Hydroxy-5'-methoxybiochanin A_RT6	INCHIKEY:XTQFIPOLABHASM-UHFFFAOYSA-N	C 17H 14O 7	330.1	11.97	0.47
Dihydrostreptomycin							6.796233	6.84035				6.945597							6.753284	6.741809		6.680871	6.627992	6.973955	Dihydrostreptomycin	CASNO:128-46-1	C 21H 41N 7O 12	583.3	9.3	0.06
2-Methyl-3-(propyldithio)furan_RT2			5.441548				6.640606	6.071282		7.227865	5.33229	6.743071				5.63307			7.066561	6.601697	5.966691	7.106112	5.348447	7.081425	2-Methyl-3-(propyldithio)furan_RT2	HMDB:HMDB37157	C 8H 12OS 2	188	16.04	0.01
Oleoyl glycine_RT8																	6.374283								Oleoyl glycine_RT8	HMDB:HMDB13631	C 20H 37NO 3	339.3	14.24	0.47
Austin_RT1											6.637557	6.882419												4.708145	Austin_RT1	HMDB:HMDB34463	C 27H 32O 9	500.2	4.09	0.01
NCGC00169318-02!(E)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid_RT1			5.65122				4.806843	6.064666	4.860722				5.823354	6.171484	6.250286		4.550283		6.668909	6.950756	6.785589				NCGC00169318-02!(E)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid_RT1	INCHIKEY:HXLDSEPZKLJMIQ-DHZHZOJOSA-N	C 16H 22O 5	294.1	12.65	0
Chaetoglobosin A	4.942772		4.507485		5.698999		5.702798	5.23529	6.083912	6.798895	6.510265	6.982626		6.138253	6.489389	6.394478	5.558999		5.914741	6.07193	6.269239	6.480536	6.102602	6.932861	Chaetoglobosin A	CASNO:50335-03-0	C 32H 36N 2O 5	528.3	9.65	0.01
Azilsartan (TAK-536)_RT3					5.16307	6.600937			6.617841	5.546901		4.890812					6.230792	7.385729	6.032904	4.450626		6.212232	4.719057	5.512915	Azilsartan (TAK-536)_RT3	INCHIKEY:KGSXMPPBFPAXLY-UHFFFAOYSA-N	C 25H 20N 4O 5	456.1	12.98	0.41
plasmenyl-PE 31:1_RT1	4.622882		4.927419		5.527215	5.610802			6.915905				6.325306	6.161476	5.648522	5.6106	6.905695	6.744538	4.852055	4.835158					plasmenyl-PE 31:1_RT1	INCHIKEY:YGXCGMXZNIDWDO-AHITUGANNA-N	C 36H 70NO 7P	659.5	9.87	0.01
NCGC00385670-01!N-(10-hydroxy-10-methylundecyl)acetamide_RT7																								7.057322	NCGC00385670-01!N-(10-hydroxy-10-methylundecyl)acetamide_RT7	INCHIKEY:YASDXQQLKVMDLE-UHFFFAOYSA-N	C 14H 29NO 2	243.2	14.07	0.47
(Z)-3-Methyl-3-decenoic acid_RT6												7.286875									7.416984				(Z)-3-Methyl-3-decenoic acid_RT6	HMDB:HMDB31062	C 11H 20O 2	184.1	16.19	0.55
Bis(2-furanylmethyl) sulfide_RT1	7.5227	8.511062	7.386099	8.635034	8.852978	7.289536	8.706669	7.312014	8.480825	7.517763	6.953369	8.537202	8.055477	7.031785	7.214406	8.595917	7.734936	7.536865	8.728637	7.532069	7.061461	8.794581	8.532955	7.022318	Bis(2-furanylmethyl) sulfide_RT1	HMDB:HMDB41503	C 10H 10O 2S	194	1.15	0.88
DG(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)_RT2	4.73306		6.585605							5.02066			7.030308	6.87974	7.164914	4.936006	5.254257	4.753742		4.339758					DG(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)_RT2	HMDB:HMDB07063	C 39H 62O 5	610.5	17.07	0
PyroGlu-Asn-Lys_RT1	5.887542	6.168194	8.096553	5.481541	5.988781	6.151408								5.745257	6.653089	6.216004	5.929444	8.238452	5.124981			5.522496	5.302604		PyroGlu-Asn-Lys_RT1	INCHIKEY:DSYQXGWNUPMITM-UHFFFAOYSA-N	C 15H 25N 5O 6	371.2	1.21	0.01
Linoleamide_RT4	5.425942	5.642819	4.816857				4.818472		4.829296							4.971966	5.051874	5.892634	6.139436	6.195507	5.977938	5.771274			Linoleamide_RT4	INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N	C 18H 33NO	279.3	20.73	0
Etodolac acyl glucuronide_RT2					6.665162		7.955122	7.858475	7.797237		7.969408			7.175307	7.049075		6.937645		8.245145		7.826087	8.132753	7.992905	7.898672	Etodolac acyl glucuronide_RT2	HMDB:HMDB60916	C 23H 29NO 9	463.2	6.58	0.01
MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT16	6.388553	6.340426	5.599478	7.082292	6.743333	6.820495	6.553487	6.740405	7.265593	6.247958		6.104966	6.562881	6.874052	7.058053	6.561108	6.277028	6.651603	6.312444	6.260493	6.196167	7.25156	6.375421	6.578258	MG(0:0/18:3(9Z,12Z,15Z)/0:0)_RT16	HMDB:HMDB11540	C 21H 36O 4	352.3	20.85	0.01
Methyl trans-p-methoxycinnamate_RT8					7.370183	7.085742							7.203665	7.48647									7.696002		Methyl trans-p-methoxycinnamate_RT8	HMDB:HMDB30752	C 11H 12O 3	192.1	13.03	0.27
9-HPODE_RT10	8.396431	8.399313	7.157751		8.759304	8.300599	8.181979		8.445326	8.015191		8.542908		8.19207	8.941785	7.962473	8.9421	8.613753	7.853432	8.551763		8.239729	8.294504	8.164605	9-HPODE_RT10	INCHIKEY:JGUNZIWGNMQSBM-KPWHUNMNSA-N	C 18H 32O 4	312.2	11.24	0.94
Clobetasol propionate_RT3	5.990659	6.530082	5.87759	5.515436	5.109457			7.768726	7.428426	8.438396	8.418732	8.395786			5.656371	7.387261	6.230244	6.264328		7.540921		7.373932	7.445228	7.671674	Clobetasol propionate_RT3	CASNO:25122-46-7	C 25H 32ClFO 5	466.2	13.16	0
Methyl 2,4,6-trihydroxybenzoate_RT4											6.834624								7.305972			7.473792			Methyl 2,4,6-trihydroxybenzoate_RT4	HMDB:HMDB29650	C 8H 8O 5	184	7.31	0.62
8-epi-15-F2c-IsoP_RT2	7.649292	7.49692	6.825736	6.524926	6.57908	6.529597		6.675429		6.276707		4.619797	5.63808	6.819924	6.420696	6.707641	6.722208	6.055151	6.400168	6.822654	6.320171	4.959296			8-epi-15-F2c-IsoP_RT2	INCHIKEY:PXGPLTODNUVGFL-VLINGGMNSA-N	C 20H 34O 5	354.2	9.42	0
PA 30:7_RT2	8.187462	7.017725				7.884553										7.582678									PA 30:7_RT2	INCHIKEY:NUAUKBMCIJYVSJ-JWTUAOOINA-N	C 33H 51O 8P	606.3	9.76	0.46
2-Vinyl-4H-1,3-dithiine_RT2								4.43667		5.163488									6.020632	6.210314		6.394679	5.179286	5.297946	2-Vinyl-4H-1,3-dithiine_RT2	HMDB:HMDB34901	C 6H 8S 2	144	12.39	0.01
MLS001158377-01!(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid					6.62133																				MLS001158377-01!(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid	INCHIKEY:ZPYOAQNUBHWSFW-XWGVYQGASA-N	C 28H 33N 5O 5	519.2	12.07	0.47
3-ketosphingosine_RT2	8.850887								8.348391				8.594095	7.748913			8.743827			8.603554	8.565005	8.541581	8.366927		3-ketosphingosine_RT2	INCHIKEY:VWTPJNGTEYZXFV-ZWKQNVPVSA-N	C 18H 35NO 2	297.3	10.94	0.66
Bis(methylsulfonylmethyl) disulfide			6.754463	5.891613		5.665114	6.346428	6.887043	6.113171	7.237936	7.45627	7.17696	6.943146	7.113367	6.966449	6.40039	6.65494	6.941986	4.221543	6.843139	6.605358	7.344622	7.352559	7.632591	Bis(methylsulfonylmethyl) disulfide	HMDB:HMDB41188	C 4H 10O 4S 4	249.9	1.45	0.02
5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside_RT1	7.135159	6.868817		6.668522	6.854462				7.204142					6.910141		6.617323	6.967137	6.837216	7.345016		7.222217		7.085871		5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside_RT1	INCHIKEY:ZJJKXIQHONOIPV-ZPZDVOETSA-N	C 31H 38O 12	602.2	7.67	0.6
Ximaosteroid D_RT2			7.149431	7.364943			7.164649	7.097393	7.078274	6.857086	7.216316	7.30792	5.332055	7.363422	7.40146			7.359743	7.273802	6.741913	7.482163	6.744775	7.058838	6.542762	Ximaosteroid D_RT2	INCHIKEY:IFBLZPVQRIPRGD-UDPDITIQSA-N	C 28H 42O 7	490.3	11.4	0.26
Di-2-propenyl disulfide, 9CI_RT4			6.81631		7.712837			6.814597	6.62814	7.4665	7.409111		7.436344				7.359468	4.954368				7.423014			Di-2-propenyl disulfide, 9CI_RT4	HMDB:HMDB33966	C 6H 10S 2	146	11.06	0.88
Zizybeoside I_RT2			5.409821						7.156535	7.333377		7.186545	6.926401		5.264181				7.199056	7.921616	7.414321		7.390332	7.181396	Zizybeoside I_RT2	HMDB:HMDB34954	C 19H 28O 11	432.2	7.14	0.03
gamma-Ionone_RT10											7.940559				8.121695										gamma-Ionone_RT10	HMDB:HMDB34979	C 13H 20O	192.2	26.8	0.55
7Z,11E-Hexadecadienal_RT9															7.705745										7Z,11E-Hexadecadienal_RT9	INCHIKEY:PNIJIQLUXSITRW-QMRMAQATSA-N	C 16H 28O	236.2	22.81	0.47
PyroGlu-Asn_RT1	7.593115	7.240021	7.569802	7.466522	7.503608	7.353406	7.536275	7.759109	7.875271	6.920608	6.625014	6.372416	7.807416	6.809523	6.801754	7.61397	7.807384	7.560369		6.789706	7.184373	7.407327	7.967811	6.284942	PyroGlu-Asn_RT1	INCHIKEY:BQZCHHUDWADDJM-UHFFFAOYSA-N	C 9H 13N 3O 5	243.1	1.64	0.05
DGTS 22:2_RT2				6.96954	7.176813												6.494432				7.23862				DGTS 22:2_RT2	INCHIKEY:RQGRTNHLESKVIJ-KAXKFVIFSA-N	C 32H 57NO 7	567.4	9.72	0.16
Apo-10'-violaxanthal_RT4							7.083407	8.63708	6.973319	7.066132	7.302934	7.788926							7.003661	7.85214	7.871583		7.525223	7.573146	Apo-10'-violaxanthal_RT4	HMDB:HMDB39018	C 27H 36O 3	408.3	12.69	0.04
Steppogenin 4'-O-beta-D-glucoside_RT1	5.535984	6.437522	6.398137	6.753699	6.377299		6.530669						6.151408	5.536651	5.745382				6.12734	6.188825	5.325231	4.730068			Steppogenin 4'-O-beta-D-glucoside_RT1	INCHIKEY:KQOMSODFXPHFOP-XIXRQGLNSA-N	C 21H 22O 11	450.1	3.17	0.02
Asn-Arg_RT5												6.605679								7.018717		6.962348			Asn-Arg_RT5	INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N	C 10H 20N 6O 4	288.2	16.04	0.63
Mequitazine							6.168454	6.450573	6.003769	6.201531	6.58793	6.489615		5.759786					6.737862	6.747763	6.203245	6.743298	6.363342	6.340924	Mequitazine	CASNO:29216-28-2	C 20H 22N 2S	322.2	11.84	0
Ptelatoside B	6.217501	5.652157	6.877124	6.461011	6.780673	5.884622	6.500916	7.014129	7.255967	6.365511	6.593787	7.111653	6.361551	6.723979	6.994848	6.070682	6.097188	5.660393	6.820166	6.742592	6.991226	5.47921	5.841536	6.134918	Ptelatoside B	HMDB:HMDB34447	C 20H 28O 10	428.2	7.6	0.02
NCGC00384519-01!(2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one_RT6		7.780159											7.278312												NCGC00384519-01!(2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one_RT6	INCHIKEY:RVPPNKOUWPOQRX-VAVPTQKHSA-N	C 42H 42O 20	866.2	11.83	0.53
NCGC00380514-01!(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-nonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT5									6.782244																NCGC00380514-01!(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-nonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT5	INCHIKEY:UTWYSZSEHYRTLP-KOYDBWNOSA-N	C 27H 44O 14	592.3	13.7	0.47
3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT4						6.725047											6.26076			7.264072	7.555427				3beta-Acetoxy-19alpha-hydroxy-12-ursene_RT4	HMDB:HMDB36404	C 32H 52O 3	484.4	14.04	0.04
Arg-Val_RT1	6.472181	5.263751	6.74558	5.608686	6.503983	5.596442	6.390353	4.526688	6.208582	6.171357	6.213245	5.142177		6.043666	6.590389	7.024089	7.342607	7.130308	6.744917	6.736513	6.315831	6.326779	4.983236	4.706296	Arg-Val_RT1	INCHIKEY:DAQIJMOLTMGJLO-UHFFFAOYSA-N	C 11H 23N 5O 3	273.2	2.85	0.16
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT3																	6.73406			6.573257					1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT3	CASNO:1176284-35-7	C 26H 45O 9P	532.3	12.32	0.55
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene									7.834148	7.316769		7.895516								7.100585			7.550895	7.628111	7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene	HMDB:HMDB36033	C 28H 32O 8	496.2	9.32	0.21
PI(13:0/18:3(9Z,12Z,15Z))	4.942119	5.916278	5.796815		5.05936			5.570306					6.118368	6.088607	6.5101		4.598064	5.563558	6.086877	6.407369	6.247751	6.124543	5.812154	5.060612	PI(13:0/18:3(9Z,12Z,15Z))	INCHIKEY:QCJBJUASOQMXQD-AYJDDQQCSA-N	C 40H 71O 13P	790.5	14.78	0
NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate_RT1	4.307112	5.581143	7.254076	5.870193	6.890766	5.960023	7.141973	6.949193	7.019228	7.475086	6.679056	6.845395	6.548393	6.043675	6.532292	6.559406	6.209492	7.507018	7.930839	6.858455	6.973608	7.052493	7.462356	6.892132	NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate_RT1	INCHIKEY:OBKFQZNNFBXVJH-UHFFFAOYSA-N	C 39H 68N 4O 15	832.5	12.13	0.14
(Z)-But-1-ene-1,2,4-tricarboxylate_RT1	6.618799	6.532156	6.753422	6.22652	6.71062	5.914412	6.105897	5.675753		6.074667	4.810845	6.062139	6.181913	6.401097	6.638513	5.917769	6.655042	6.816962	5.029688	6.099926	6.4607	6.231331	5.912162	6.170225	(Z)-But-1-ene-1,2,4-tricarboxylate_RT1	HMDB:HMDB60320	C 7H 8O 6	188	1.12	0.13
2-Hydroxyenterolactone_RT2	6.422034							6.880807		7.647699	6.743551			6.942675	7.026291				7.07608	6.999414	7.045571				2-Hydroxyenterolactone_RT2	HMDB:HMDB41650	C 18H 18O 5	314.1	9.47	0.03
CerP 37:0							6.94765	6.196937	6.670651	6.592127	6.080626	6.250605									5.509604	6.687124	5.859628	7.002976	CerP 37:0	INCHIKEY:QAOZUJPZUDGPKN-MPQUPPDSSA-N	C 37H 76NO 6P	661.5	16.16	0
N6,N6,N6-Trimethyl-L-lysine_RT1																								8.497758	N6,N6,N6-Trimethyl-L-lysine_RT1	HMDB:HMDB01325	C 9H 20N 2O 2	188.2	1.27	0.47
Dansyl acid	6.62683	6.099217	6.621975	6.704089	6.825661	6.35547							6.317736	6.520049	6.669057	6.353606	6.402942	6.230063							Dansyl acid	CASNO:4272-77-9	C 12H 13NO 3S	251.1	0.94	0
3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone_RT2														6.472468	6.620918								6.731149	7.296267	3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone_RT2	INCHIKEY:AVRDKCAQWAUXJA-UHFFFAOYSA-N	C 21H 16O 8	396.1	5.88	0.04
PE(18:2(9Z,12Z)/16:1(9Z))_RT5					4.778308		5.275462							6.065382	6.098527	6.239284			6.780313		6.031839	6.689263	6.326756		PE(18:2(9Z,12Z)/16:1(9Z))_RT5	HMDB:HMDB09089	C 39H 72NO 8P	713.5	20.92	0.2
Oleanolic aldehyde_RT2													7.328344			6.762517		6.911269		8.19892					Oleanolic aldehyde_RT2	HMDB:HMDB34511	C 30H 48O 2	440.4	12.39	0.56
MLS001157801-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate_RT1	6.264538	6.117471	6.257772											6.301286	6.526875			4.420957							MLS001157801-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate_RT1	INCHIKEY:TZDNQXHJIUCEPM-LADGPHEKSA-N	C 29H 44N 4O 6	544.3	9.12	0
Cys-Cys_RT5	7.566012	7.301106			7.71173											7.982988									Cys-Cys_RT5	INCHIKEY:OABOXRPGTFRBFZ-UHFFFAOYSA-N	C 6H 12N 2O 3S 2	224	14.96	0.51
Suillusin	6.969032	6.515933	6.873719	6.521185	6.635338	6.528917	5.653318	6.141792	5.64581	6.309897	5.288435	5.130918	6.799441	6.933942	6.906461	6.097383	6.49239	6.007662	5.98895	6.052031	5.625122	5.51982	5.647333	5.629838	Suillusin	HMDB:HMDB37371	C 19H 14O 8	370.1	6.23	0
CerP 36:2_RT3	6.739821	6.571721	6.426283	6.388282	6.20445	6.630062	6.474948	6.366467	6.409508	6.49027	6.320616		6.103219	6.069076	6.046364	6.749543	6.62975	6.769414	6.504725	6.463399		6.540748	6.34607	6.32579	CerP 36:2_RT3	INCHIKEY:HOOJDMQIUTXSPU-RHPAUOISSA-N	C 36H 70NO 6P	643.5	13.53	0.06
Noravicholic acid_RT3	6.800938			7.017351	6.715397	6.635842								5.158512	4.855788					7.349378				8.141317	Noravicholic acid_RT3	INCHIKEY:ISTFBECBMPJDPY-VMHPPZJZSA-N	C 23H 38O 5	394.3	16.53	0.18
Cyanidin 3-(6''-malonylglucoside)							6.705183		6.317864	6.172168						5.886237						5.553606			Cyanidin 3-(6''-malonylglucoside)	HMDB:HMDB37974	C 24H 23O 14	535.1	2.19	0.12
PC(15:0/16:0)							6.697508													3.959145		4.24616			PC(15:0/16:0)	HMDB:HMDB07935	C 39H 78NO 8P	719.5	14.92	0.52
(+)-9,10-dihydrojasmonic acid_RT11								6.892739																	(+)-9,10-dihydrojasmonic acid_RT11	INCHIKEY:PQEYTAGBXNEUQL-UWVGGRQHSA-N	C 12H 20O 3	212.1	15.03	0.47
2,2'-Dithiodiethanol	7.185523	6.991185	6.842663	7.08244	7.101408	6.856809	6.067672	5.938273	6.369727	6.175259		6.029679				6.396089	6.742986	6.120457		5.527502	6.53162	5.894712	6.193427	5.073069	2,2'-Dithiodiethanol	CASNO:1892-29-1	C 4H 10O 2S 2	154	1.28	0
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT2	7.690075	7.546576	7.521496	7.399584	7.215691	7.698522	6.731889	7.052994					6.557393			7.324418	7.178201	7.526038	6.93285	6.615662	6.930174		7.099257	6.742104	(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT2	HMDB:HMDB38736	C 13H 22O 4	242.2	10.69	0
DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)			6.593708										6.804287		5.943549			5.232193					5.097205		DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)	HMDB:HMDB07273	C 37H 64O 5	588.5	16.21	0.19
Triptohypol F_RT1	6.843078	6.751502	6.917319	6.711399		6.820898		6.92988	7.013099	6.83379	6.787278	6.692436	6.374416		6.687507		6.95177	7.127334	6.881243	6.981841		6.948147	6.974697	6.713565	Triptohypol F_RT1	HMDB:HMDB35495	C 31H 52O 2	456.4	12.56	0.77
Licoricesaponin E2								6.704457	6.34423	5.223175	6.925791	6.279955							5.848043	5.297676	5.388035	6.533089	5.45032	6.041941	Licoricesaponin E2	HMDB:HMDB38719	C 42H 60O 16	820.4	9.05	0.01
Lignoceryl alcohol_RT2	7.028726	6.951925	7.104409	6.864794	7.097722	7.194273	6.590949	6.795333	6.780337	6.484704		5.497027	6.978507	6.945702	7.047173	7.011292	6.522064	6.722654	6.763678	6.526074	6.529561	5.893582	5.829	5.05915	Lignoceryl alcohol_RT2	INCHIKEY:TYWMIZZBOVGFOV-UHFFFAOYSA-N	C 24H 50O	354.4	15.24	0
Semilepidinoside B_RT2																	4.617239			6.669171		6.589843	6.306725		Semilepidinoside B_RT2	HMDB:HMDB33108	C 17H 22N 2O 7	366.1	13.5	0.12
N2,N2-Dimethylguanosine_RT2	6.415225	6.292539	6.254046	6.548228	6.432798	6.449448	5.119789	5.728294	5.975448	5.723516		4.560845	5.833895	6.660299	6.344267	6.032482	6.771148	6.665469	6.218243	5.742548	5.324973		5.374223		N2,N2-Dimethylguanosine_RT2	HMDB:HMDB04824	C 12H 17N 5O 5	311.1	6.35	0
DGTS 26:7_RT2								5.568974				4.62114										5.729811	6.480408	6.48668	DGTS 26:7_RT2	INCHIKEY:VZYYOQAGSQHBME-YQUBWLSFSA-N	C 36H 55NO 7	613.4	15.34	0
1alpha-fluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1alpha-fluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT2	7.00409	6.937425	9.407569	6.838284	9.399459	7.027864	9.512671	9.628498	6.997198	9.636889	6.606905	6.668981	7.501549	7.371229	7.634778	7.427587	5.873341	6.496377	6.862603	9.781372	7.039392	9.71891	6.542298	9.482562	1alpha-fluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1alpha-fluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT2	INCHIKEY:NKOYFZVBKCJNED-RQJQXFIZSA-N	C 27H 37FO 2	412.3	15.21	0.7
Kanokoside D_RT1				6.925057														7.150629							Kanokoside D_RT1	HMDB:HMDB36105	C 27H 44O 16	624.3	9.72	0.55
Lubiprostone_RT3	8.19017	8.19578	8.54448	7.72525	8.055611	8.228029	7.932233	8.106871	7.929791	8.243307	7.690738	7.896821	7.952823	8.049459	8.409147	8.487351	8.147823	8.178905	7.707879	8.436795	7.992926	8.103583	8.055102	7.52499	Lubiprostone_RT3	HMDB:HMDB15180	C 20H 32F 2O 5	390.2	15.23	0.44
MLS002207217-01!L-Histidine beta-naphthylamide7424-15-9_RT1	7.014209	6.534445	6.479572	6.428181	6.155673	6.344675								6.209814	5.998372	4.639098	4.399738	6.175119		4.110106		4.229223			MLS002207217-01!L-Histidine beta-naphthylamide7424-15-9_RT1	INCHIKEY:DKDILZBBFKZMRO-HNNXBMFYSA-N	C 16H 16N 4O	280.1	10.84	0
vitispirane_RT5													7.106863	7.572708											vitispirane_RT5	INCHIKEY:DUPDJVDPPBFBPL-UHFFFAOYSA-N	C 13H 20O	192.2	14.85	0.06
2-methyl-tridecanoic acid_RT11	8.41704			8.483879			8.607155						8.386512					8.631122	8.720762	8.768023				8.702641	2-methyl-tridecanoic acid_RT11	INCHIKEY:FZUUHEZQCQGYNX-UHFFFAOYSA-N	C 14H 28O 2	228.2	23.99	0.7
DGDG 36:5_RT1	7.208527		7.664568	6.873758	7.299126									6.956318		7.285257			7.280453		4.773744		6.650668		DGDG 36:5_RT1	INCHIKEY:LIYLOKRSBVFPKU-ZXZACETRSA-N	C 51H 86O 15	938.6	13.42	0.55
23,24-didehydro-25-hydroxyvitamin D3 / 23,24-didehydro-25-hydroxycholecalciferol_RT6		7.078801													6.841636		6.440462				6.994597				23,24-didehydro-25-hydroxyvitamin D3 / 23,24-didehydro-25-hydroxycholecalciferol_RT6	INCHIKEY:WNZXIAXNWJEHST-XKKRBPCKSA-N	C 27H 42O 2	398.3	16.18	0.72
PA(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2																				7.190222	7.373294	7.620536			PA(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:KPEBIWBYDZHMKV-QTUSOVKZSA-N	C 41H 69O 7P	704.5	13.89	0.28
Ortin-4alpha-ol 8-methyl ether_RT5					5.093321		5.120296	5.879044	5.888896	6.250422		6.153689	6.2532	4.309361	4.579639		5.380129	6.165235	6.53009	6.20903	5.677264	5.037788	6.542142	6.477703	Ortin-4alpha-ol 8-methyl ether_RT5	INCHIKEY:GTCSLCFHBRXPGV-HZSPNIEDSA-N	C 16H 16O 6	304.1	10.57	0.06
PS 26:2_RT1								6.524041	5.812683	6.276634	6.300825	6.255123	6.153595	5.336222	5.765579				6.520876	7.265259	6.684849	5.456737	7.077171	6.588559	PS 26:2_RT1	INCHIKEY:JICSTTSWVWQHPD-LMKSJEHISA-N	C 32H 58NO 10P	647.4	9.9	0
3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT3			6.979713		6.62814									6.553403		6.693632									3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT3	INCHIKEY:MUKLYGDZYBKLNY-KKJTVWOLSA-N	C 24H 38O 6	422.3	12.59	0.72
Ethyl aconitate_RT4	7.601071	7.153818	7.983749	7.622038	8.258303	7.516906	7.702916			7.41306			7.097412		7.267675		9.852557	7.354577	9.009758	9.294815	9.238887		6.654118	7.626791	Ethyl aconitate_RT4	HMDB:HMDB40275	C 8H 10O 6	202	10.11	0.03
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT9																8.770298									MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT9	HMDB:HMDB11550	C 23H 36O 4	376.3	27.57	0.47
ent-Epipeltogynan-4alpha-ol_RT3						6.94002	7.543221	7.602444	7.416496	7.385178	7.309429	7.293081	6.959322	7.459076	6.332327	7.043491		6.872412			7.431743	7.209122	7.238807	5.272564	ent-Epipeltogynan-4alpha-ol_RT3	INCHIKEY:OPWUVOPHCMWWGJ-PMPSAXMXSA-N	C 16H 14O 6	302.1	6.41	0.03
3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol	5.502416		5.459135				6.546449	6.247582	6.35556	6.146605	6.742266	6.30342	6.439951		5.275192				6.21549	6.592805	6.537887	6.781545	6.630407	6.86315	3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol	INCHIKEY:HMGCCYVTJJPAPT-VZWRKKHNSA-N	C 46H 76O 19	932.5	10.06	0
MLS001141046-01!_RT1												6.890389									7.322522				MLS001141046-01!_RT1	INCHIKEY:ZWCCRPJSIQVJAC-ADSBAMQRSA-N	C 30H 35N 5O 4	529.3	9.63	0.53
Kaempferol 3-O-alpha-L-rhamnofuranoside_RT9	7.511715																								Kaempferol 3-O-alpha-L-rhamnofuranoside_RT9	HMDB:HMDB40542	C 21H 20O 10	432.1	13.62	0.47
MLS001141214-01!N-[(3-methoxyphenyl)methyl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	7.579199	6.891833	7.319225	6.809384	7.371956	7.504398	6.616528		6.728293				6.987548	6.503294	8.698165	6.560387	6.213495	6.381998			6.693203				MLS001141214-01!N-[(3-methoxyphenyl)methyl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	INCHIKEY:ONJGGHDJNTVGQI-UHFFFAOYSA-N	C 25H 27NO 6	437.2	6.78	0.01
2',6'-Dihydroxy-4,3'-dimethoxy-4',5'-methylenedioxydihydrochalcone_RT2											6.692268	7.522785											7.431857		2',6'-Dihydroxy-4,3'-dimethoxy-4',5'-methylenedioxydihydrochalcone_RT2	INCHIKEY:LMGOCPVZRGMLEJ-UHFFFAOYSA-N	C 18H 18O 7	346.1	8.69	0.32
NCGC00384947-01!2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid_RT3	6.076622	6.065825	6.183329	6.530365	6.643997	6.372927								6.193404	6.190527	6.439162	6.729084	6.51892							NCGC00384947-01!2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid_RT3	INCHIKEY:SOXXAFVUSIMAGB-UHFFFAOYSA-N	C 17H 16O 8	348.1	8.53	0
Ethyl menthane carboxamide_RT2	6.380219																								Ethyl menthane carboxamide_RT2	HMDB:HMDB37834	C 13H 25NO	211.2	3.07	0.47
5-Methyldihydrofolic acid_RT1	7.233677	7.7041	8.054131	7.545321	8.083282	7.406013	8.04154	7.63425	7.858173	7.393251	6.642702	6.416805	8.799064	7.8966	8.399321	7.910889	7.559799	7.701314	8.074323	7.598436	7.301083	7.791244	7.250296	6.283159	5-Methyldihydrofolic acid_RT1	HMDB:HMDB06486	C 20H 23N 7O 6	457.2	1.21	0.02
Sulfoglycolithocholic acid_RT3	7.301607	7.198276		7.2096	7.161348	7.171325	7.282784	7.49825	7.549803	7.33955	7.314483	7.360952	7.025046			7.215769	7.364714	7.31112	7.3527	7.389007	7.425402	7.362272	7.47486	7.332355	Sulfoglycolithocholic acid_RT3	INCHIKEY:FHXBAFXQVZOILS-OETIFKLTSA-N	C 26H 43NO 7S	513.3	20.77	0
PI(12:0/0:0)_RT2																			7.041404						PI(12:0/0:0)_RT2	INCHIKEY:XRLCEWWZNPSDGB-KVXKCFFCSA-N	C 21H 41O 12P	516.2	2.83	0.47
PE(22:1(13Z)/16:1(9Z))_RT2	6.264435		4.471219	6.680197			4.80365							6.739334	6.595971		4.5738							5.03222	PE(22:1(13Z)/16:1(9Z))_RT2	HMDB:HMDB09518	C 43H 82NO 8P	771.6	18.5	0.29
3,4-dimethylenedioxy mandelic acid_RT2							6.681944	6.555192	5.382127	5.93761	6.705798	6.267045							5.993939	6.457024	5.705872	4.615555	5.454357	5.177159	3,4-dimethylenedioxy mandelic acid_RT2	INCHIKEY:CLUJFRCEPFNVHW-UHFFFAOYSA-N	C 9H 8O 5	196	2.77	0
Hydromorphone-3-glucoside_RT4							5.516387	8.504019	5.416638	5.966099	6.205476	5.678345							6.727106	6.138692	6.260615	8.580664	6.064229	6.320014	Hydromorphone-3-glucoside_RT4	HMDB:HMDB61144	C 23H 29NO 8	447.2	11.8	0.05
Syringetin 3-rutinoside-7-glucoside_RT2	6.724806	6.731711	7.008994	7.039702	6.801182		6.37692		6.543667	6.8622	6.389096	6.911078	5.917918	7.23877	6.64611		6.60933	7.027855		6.92976			6.386607	6.328567	Syringetin 3-rutinoside-7-glucoside_RT2	INCHIKEY:AKOYMFNXEITYAK-ZJLINULXSA-N	C 35H 44O 22	816.2	9.04	0.64
Phthalic anhydride_RT2	9.882002	10.02155	10.14423	10.16512	10.28119	9.855158	10.17958	10.28949	10.08282	10.37075	9.939291	10.18535	10.08591	9.982619	10.16566		10.15621	10.02383	10.28473	10.29538	10.3423	10.26821	10.18039	10.13704	Phthalic anhydride_RT2	CASNO:85-44-9	C 8H 4O 3	148	15.93	0.24
Phloretin 2'-O-glucuronide_RT4	6.526838	6.177142	6.171215	6.698949	8.764892	6.038469	6.227437	5.227028	6.293214	5.882867			6.567105	5.341514		5.987724	5.998211		5.162422				5.882321		Phloretin 2'-O-glucuronide_RT4	HMDB:HMDB41768	C 21H 22O 11	450.1	8.55	0.04
1-Tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1			6.731239		6.786705										6.59857			6.736794					6.89452		1-Tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1	CASNO:1223073-62-8	C 19H 39O 9P	442.2	9.24	0.85
Inosine 2',3'-cyclic phosphate	5.655869	5.379591		4.893512	6.35003	6.324592	6.219479	5.613926	6.440901	7.007165	7.353045	7.412399				6.408811	6.795893	6.345942				6.950747	7.755595	7.371528	Inosine 2',3'-cyclic phosphate	HMDB:HMDB11680	C 10H 11N 4O 7P	330	14.18	0
Herierin III_RT4								7.743971	6.848387	6.932029		7.604851											8.51514		Herierin III_RT4	HMDB:HMDB38760	C 8H 10O 4	170.1	7.1	0.46
Melilotigenin_RT4				7.798668					8.615787	7.680132		7.220164				8.557235	7.819149	8.241735			7.648055	7.108543	7.811719	6.792392	Melilotigenin_RT4	HMDB:HMDB38737	C 30H 46O 5	486.3	15.16	0.1
Mayolene-18_RT2		7.139001	7.091022	7.209397	7.11208	6.773443			6.818652					6.849543			7.403154	6.73519	7.265845	6.685527					Mayolene-18_RT2	INCHIKEY:RFJCITQJURPJMT-INOIBKDBSA-N	C 36H 64O 4	560.5	10.03	0.18
Diisopropyl disulfide_RT1	7.95048	7.976805	7.940502	8.017828	8.141195	7.827825	7.369475	7.263592	7.378017	7.441867	6.809976	7.144031	7.454884	7.570932	7.707234	7.91787	7.98665	7.839517	7.492931	7.771802	7.338645	7.342742	7.293028	6.960356	Diisopropyl disulfide_RT1	HMDB:HMDB29578	C 6H 14S 2	150.1	1.21	0
NCGC00160137-01!2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-6-(4-methoxy-phenyl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione_RT1														7.548703	7.42844										NCGC00160137-01!2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-6-(4-methoxy-phenyl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione_RT1	INCHIKEY:SVKSSWZXLVXEJI-GOWJNXQMSA-N	C 31H 31N 3O 5	525.2	6.91	0.01
PI(O-16:0/20:4(5Z,8Z,11Z,14Z))_RT1				7.962052	7.966079	7.834366	6.765224								7.794369	8.045825	7.420562	7.623632	7.472332			7.046814	6.957453		PI(O-16:0/20:4(5Z,8Z,11Z,14Z))_RT1	INCHIKEY:MYNCWTDHCYRQSR-HJDSLYSTSA-N	C 45H 81O 12P	844.5	14.45	0
Glepidotin C_RT1	7.981858	7.869826	8.250024	7.60854	8.262199	7.863976	7.776258	7.982842	7.691091	7.756669	7.822915	7.770656	7.855365	7.763412	7.665877	8.080729	7.924956	7.954424	7.914882	8.270379	8.184978	7.998581	8.07433	8.021277	Glepidotin C_RT1	INCHIKEY:NOPHUFYTJFIALJ-UHFFFAOYSA-N	C 19H 22O 3	298.2	10.15	0.13
Norrubrofusarin 6-beta-gentiobioside_RT1																7.120345									Norrubrofusarin 6-beta-gentiobioside_RT1	HMDB:HMDB34570	C 26H 30O 15	582.2	2.99	0.47
Dattelic acid_RT11								7.695855																	Dattelic acid_RT11	HMDB:HMDB33999	C 16H 16O 8	336.1	12.62	0.47
3-hydroxydodecanoylcarnitine_RT3		6.824427		7.085727	7.105855	7.083492	6.545425	6.957991	6.665091	7.036061	6.572643	6.820844	7.132841						7.653754	6.551983	7.01896	6.939579	7.027318	4.985141	3-hydroxydodecanoylcarnitine_RT3	INCHIKEY:ULWDPUHFMOBGFJ-UHFFFAOYSA-N	C 19H 37NO 5	359.3	10.81	0.01
Lys-Val_RT2	6.906671	7.454972	7.259827	7.280519		7.2478	7.12215	6.807176	7.159655	7.26034	7.209245	7.227901	6.818922	6.954978	7.02674			7.296082	7.372217		6.630326	7.293099	7.09124	7.026591	Lys-Val_RT2	INCHIKEY:YQAIUOWPSUOINN-UHFFFAOYSA-N	C 11H 23N 3O 3	245.2	2.69	0.48
1a,1b-dihomo-15-deoxy-delta-12,14-PGJ2_RT4	7.061845		6.999406			7.151668	7.097835		6.952027	6.9479	6.458558	4.581769	7.394311	7.019339	7.250646		7.285466			7.220901		6.422153	6.827412		1a,1b-dihomo-15-deoxy-delta-12,14-PGJ2_RT4	INCHIKEY:MRZOOBUCSKTIRB-XVVYJDRNSA-N	C 22H 32O 3	344.2	14.29	0.74
8-hydroxy-13,17-octadecadiene-9,11-diynoic acid_RT2			6.366857												6.696659										8-hydroxy-13,17-octadecadiene-9,11-diynoic acid_RT2	INCHIKEY:HXOKXQYTUYIBDT-WAYWQWQTSA-N	C 18H 24O 3	288.2	8.46	0.54
PS(20:0/0:0)_RT3			5.017953		5.435388		7.398396	7.131717	7.504559	6.674664	6.288703	6.312093				5.927875	5.92998		6.483721	6.12795	6.058532	6.766207	6.611172	6.326944	PS(20:0/0:0)_RT3	INCHIKEY:JRLGKCGUDLONSO-RPWUZVMVSA-N	C 26H 52NO 9P	553.3	12.97	0
His-Trp-Arg_RT3		7.412552	7.068287	7.166592			7.082495	6.690786					7.653142			7.026216		7.188426						6.956246	His-Trp-Arg_RT3	INCHIKEY:FWWJVUFXUQOEDM-UHFFFAOYSA-N	C 23H 31N 9O 4	497.2	10	0.63
Prostaglandin PGE2 1-glyceryl ester_RT2	6.888944	6.473115	6.604481	6.405893	6.723118	6.355606	6.762105	6.833751	6.697937	7.228062	6.973075	7.651258	6.484233	6.050699	6.071252	6.211051	6.600997	6.468381	7.167372	7.017959	7.093291	6.392142	6.658819	6.658803	Prostaglandin PGE2 1-glyceryl ester_RT2	HMDB:HMDB13043	C 23H 38O 7	426.3	11.48	0
Germanicol cinnamate_RT3							6.28892	5.07341		5.907845			7.086585	6.407576	5.214566		6.519061	5.098721	5.778408	7.087971	6.585684	5.726711	6.847539	6.967488	Germanicol cinnamate_RT3	HMDB:HMDB34514	C 39H 56O 2	556.4	16.14	0.02
PS(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))							6.240499	6.816839	5.583947					5.918653	5.875997				5.38116	6.571194	6.467079	6.613137	6.911413	6.555037	PS(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))	INCHIKEY:XOPHEHILBUMHIC-QAZYGHRXSA-N	C 42H 68NO 10P	777.5	14.01	0
PI(P-18:0/18:4(6Z,9Z,12Z,15Z))_RT1	7.676349	8.098136					6.720411	6.638251	6.006064				8.136776			8.063709			7.293961	7.18749	7.351261	7.122025	6.791007	6.788566	PI(P-18:0/18:4(6Z,9Z,12Z,15Z))_RT1	INCHIKEY:HSFNIJYGBMOFDM-PQPKJIJZSA-N	C 45H 79O 12P	842.5	14.12	0.24
10-Hydroxy-8-nor-2-fenchanone glucoside_RT2	5.541259		7.272092		6.44151		6.536092	6.837614	6.930293	7.209458	6.348691	7.002608				5.867782	4.775644		7.339917	7.114471	7.24081	7.380352	7.145905	7.077761	10-Hydroxy-8-nor-2-fenchanone glucoside_RT2	HMDB:HMDB33643	C 15H 24O 7	316.2	15.89	0
PG(14:0/22:1(11Z))_RT1	6.072092	7.773236	8.271	7.311239	7.638445	6.197269	7.287949	8.313499	5.835251	6.349194			4.992158	7.541376	7.577741	7.686965	7.718515	6.944262	7.481086		5.57801	4.100344	6.549802		PG(14:0/22:1(11Z))_RT1	INCHIKEY:ZJTHUIJWDSSDOK-WVKSVTGJSA-N	C 42H 81O 10P	776.6	15.2	0.08
CAY10412_RT1	7.202641	6.8203	7.574378	6.785686	6.641545	7.068018	4.824948						6.973198	7.03894	6.919394	7.304531	6.265786	6.964614	4.994394	4.282957			4.904414	4.874714	CAY10412_RT1	CASNO:390824-17-6	C 25H 36O 2S	400.2	12.42	0
Ximaosteroid B_RT2													6.804097		6.698752		7.666211	7.624095		6.869079	7.274255				Ximaosteroid B_RT2	INCHIKEY:WCCDJKJOBCIYJT-SMKAPGMPSA-N	C 26H 40O 3	400.3	15.17	0.03
3,5,7,3',5'-Pentahydroxy-6,4'-dimethoxyflavone_RT2	6.251217	6.042582	6.127275	6.428436	6.620252	6.553863							5.077554	6.092598	6.238978	6.242844	6.786636	6.689259							3,5,7,3',5'-Pentahydroxy-6,4'-dimethoxyflavone_RT2	INCHIKEY:FYTXEZMPJUVWOR-UHFFFAOYSA-N	C 17H 14O 9	362.1	8.6	0
Artocommunol CA_RT5	7.654414	7.525743	7.428599	7.927674	7.754817	7.420567	7.190354	7.160923	7.245733	7.158034	6.862745	7.051552	7.603402	7.787835	7.540821	7.346804	7.387469	7.16578	7.419714	7.475254	7.105003	5.976202	5.699687	6.115952	Artocommunol CA_RT5	INCHIKEY:MWXGNEFXTSBFQH-UHFFFAOYSA-N	C 26H 24O 6	432.2	9.47	0
PC(16:0/3:1(2E))		7.196075				6.918863	7.291306	7.0527	7.474829	6.753686				6.398341			6.985472		6.909869	6.540701	6.616167	6.714863	6.779178	6.429986	PC(16:0/3:1(2E))	INCHIKEY:ABBJFAPTMAEFAL-RUZDIDTESA-N	C 27H 52NO 8P	549.3	13.3	0.08
MLS001140705-01!_RT2	6.89011	6.095868	5.822983	6.571847	5.579587	6.569901				5.487185		5.291165		5.895026	6.276683	5.869005					4.487569	4.921273		4.992729	MLS001140705-01!_RT2	INCHIKEY:RPJCNPVTJKMYEB-MBCWZBCWSA-N	C 33H 32FN 5O 4	581.2	9.61	0.01
19-HETE_RT3					7.455165					7.286107			6.915044	7.441763		7.220758	7.851247	7.586934	7.497819						19-HETE_RT3	INCHIKEY:XFUXZHQUWPFWPR-TWVHMNNTSA-N	C 20H 32O 3	320.2	10.13	0.06
MLS000766899-01!_RT1	8.012048	7.889982	10.3349	7.812567	8.012299	10.12118	10.37557	10.28533	10.21602	10.31827	9.934874	10.06211	9.864242	9.866796	10.11468	10.52342	8.209813	8.020694	7.838894	10.11483	10.26691	10.32226	10.23962	10.01907	MLS000766899-01!_RT1	INCHIKEY:YMFGJWGABDOFID-UHFFFAOYSA-N	C 9H 9N 5	187.1	1.17	0.23
Dinophysistoxin 1							6.551127	6.007391	5.446799	4.463698	4.827957		5.770013	5.704868	6.365128				4.233974	6.535539	5.578253				Dinophysistoxin 1	HMDB:HMDB30442	C 45H 70O 13	818.5	12.89	0
MLS002172447-01!p-Fluorohexahydro-sila-difenidol hydrochloride_RT4	6.247418	6.014736	6.013178	6.095769	6.038907	5.719167							7.086	7.053044	6.637297	6.10726	6.004869	5.715061	5.410633	4.593754	5.38208				MLS002172447-01!p-Fluorohexahydro-sila-difenidol hydrochloride_RT4	INCHIKEY:JMTYYLMGSBSPPK-UHFFFAOYSA-N	C 20H 33ClFNOSi	385.2	14.94	0
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT3							7.657024	7.180163	7.1622	7.589454	7.38495	6.70265	7.189373	7.124114		7.953656					7.867169			7.178359	(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT3	HMDB:HMDB34555	C 31H 50O 2	454.4	13.85	0.32
Acrylamide-acrylic acid resin_RT1	8.416852	8.447007	8.472656	8.487506	8.577105	8.235788	8.773713	8.643571	8.556304	8.767483	7.843363	8.514541	8.014033	8.191624	8.383696	8.634856	8.776684	8.625843	8.704843	8.651748	8.61372	8.65871	8.725438	8.126143	Acrylamide-acrylic acid resin_RT1	HMDB:HMDB32161	C 6H 9NO 3	143.1	1.17	0.21
15R-PGE2 methyl ester, 15-acetate_RT6								7.927567	8.133209								7.94867	7.652336		7.899282			7.691271		15R-PGE2 methyl ester, 15-acetate_RT6	INCHIKEY:IDRDPQADACSXNY-ZQGVEFHQSA-N	C 23H 36O 6	408.3	15.79	0.16
lysoPE 26:2	6.873034	7.073557	7.028945	6.331561	6.789976	6.81487	6.983711	7.174611	6.932579	7.301363	6.825065	7.162659	6.09109	6.404574	6.455583	7.360036	6.87807	6.799677	6.922022	6.980286	6.987913	6.986497	6.917279	6.787595	lysoPE 26:2	INCHIKEY:HFQQKCVFEFVURQ-DKYQQYKVNA-N	C 31H 60NO 7P	589.4	14.89	0
Dehydroandrosterone_RT5													6.749688					7.533366							Dehydroandrosterone_RT5	HMDB:HMDB05962	C 19H 28O 2	288.2	16.29	0.51
Cyclohexasiloxane, dodecamethyl-_RT8			8.717981			8.432204		8.781461				8.665654			8.702667							8.909123	8.743743		Cyclohexasiloxane, dodecamethyl-_RT8	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	27.01	0.6
Luteolin 3',4'-diglucuronide_RT2							6.451621	6.642037	6.721565	6.807507	7.053263	6.938937							6.130761	6.11244	6.264701	6.793902	6.718107	6.895565	Luteolin 3',4'-diglucuronide_RT2	INCHIKEY:YCWTXXXAMOMFHY-AJYLMHCWSA-N	C 28H 28O 17	636.1	13.86	0
PG 26:7_RT2	6.793795	7.185488	7.592127	6.541887	7.42372				7.368018				7.782625		7.422619	7.615146	6.672524	7.059146	7.222384	5.088041	6.091356	5.920726	4.943787		PG 26:7_RT2	INCHIKEY:NSPLNLOPJQCNFR-QNKKZEFYSA-N	C 32H 49O 10P	624.3	12.32	0.1
Ser-Ser-Lys_RT1	6.497453	6.393548	6.464572	7.789653		5.316174	5.771151	4.874037	5.143865				7.295249	6.647926	7.6434	5.400017	6.119363	6.441317							Ser-Ser-Lys_RT1	INCHIKEY:OZPDGESCTGGNAD-UHFFFAOYSA-N	C 12H 24N 4O 6	320.2	1.17	0
DGTS 42:13	6.310723	6.727129		5.919876	6.488675	6.40027							5.825149	5.70347	6.248331	6.218804	6.106165	6.12884	6.135622	4.768752	5.036726				DGTS 42:13	INCHIKEY:UMGXWKQDXTUBCR-PUJKTAHMSA-N	C 52H 75NO 7	825.6	14.82	0
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one_RT3				7.463141																	6.13353				2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one_RT3	HMDB:HMDB41410	C 12H 14O 3	206.1	9.56	0.5
MLS000859957-01!N6-Cyclopentyladenosine_RT1	6.418993	6.103425	6.261189	6.415138	6.491422	6.253947	5.818293	6.148965	5.817463	6.368062			6.500317	6.82008	6.597718	6.323457	6.584017	6.6224	6.4278	6.173079	6.569745	6.494548	6.332028	5.609725	MLS000859957-01!N6-Cyclopentyladenosine_RT1	INCHIKEY:SQMWSBKSHWARHU-UHFFFAOYSA-N	C 15H 21N 5O 4	335.2	9.11	0.03
Acrimarine N_RT3	6.570386	6.558913	6.176974	6.463518	6.171283									6.03118		6.139676		5.899251							Acrimarine N_RT3	HMDB:HMDB40791	C 32H 31NO 8	557.2	10.15	0
Nitenpyram_RT2										6.652215														6.0035	Nitenpyram_RT2	CASNO:120738-89-8	C 11H 15ClN 4O 2	270.1	5.37	0.52
9'-Carboxy-alpha-tocotrienol_RT3	7.281112	7.013622	7.500441	7.209203	7.587451	7.933483		6.986722				6.80535				8.007268									9'-Carboxy-alpha-tocotrienol_RT3	HMDB:HMDB12867	C 24H 34O 4	386.2	13.18	0.01
5-Methyl-5E-hepten-2-one _RT2		8.911699	8.974688			8.782493	9.057615	9.116461		9.147874	8.818097	8.942207				8.903403	9.062141	9.003983	9.176229		9.233406	9.191583	9.097588	9.041568	5-Methyl-5E-hepten-2-one _RT2	INCHIKEY:UBAUYTYZPNZXIM-QPJJXVBHSA-N	C 8H 14O	126.1	2.42	0.06
Butyl butyryllactate_RT3																	4.769089		5.604961	6.146192					Butyl butyryllactate_RT3	INCHIKEY:NORZZKKLCYMBBF-UHFFFAOYSA-N	C 11H 20O 4	216.1	11.93	0.02
Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate_RT2	6.45573	6.576348	6.127143	6.205903	6.285912	5.58484	6.029985	6.552762	6.363421	6.032178		6.078167	6.740156	6.711285	6.73485	6.284537	5.932496	6.451122	6.081818	5.42494	6.098717	6.367633	6.139779	5.263217	Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate_RT2	INCHIKEY:NJEMPHLDPZLATA-NZOCAIPOSA-N	C 19H 21BrO 2	360.1	17.54	0.09
formyl 2,6,10-trimethyl-tridecanoate_RT10											7.148937														formyl 2,6,10-trimethyl-tridecanoate_RT10	INCHIKEY:AJQKJNYTUWSMBZ-UHFFFAOYSA-N	C 17H 34O 2	270.3	14.84	0.47
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]_RT1	6.990921	7.060514	7.086422	7.208019	7.103139	6.863474	7.24885			6.8559	5.968334	6.216448	7.075114	7.245836	6.91954	7.049549	7.314538	7.176507	7.20599	7.252284	6.822468				Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]_RT1	HMDB:HMDB39907	C 40H 40O 23	888.2	7.74	0
Milnacipran HCl_RT3							6.174837	6.856682		5.109351		4.588231							7.081868	6.90669	5.164398	6.892328			Milnacipran HCl_RT3	INCHIKEY:XNCDYJFPRPDERF-PBCQUBLHSA-N	C 15H 23ClN 2O	282.1	16.29	0.03
4-Hydroxycoumarin_RT1					6.841526	5.442134	6.754026		6.690014	6.888515	6.39676	6.541411												6.616099	4-Hydroxycoumarin_RT1	CASNO:1076-38-6	C 9H 6O 3	162	0.75	0.03
6-Maleimidocaproic acid_RT1	5.580087	5.57286	5.893732	5.649445	5.873219	5.517493	6.449501	6.232913	5.737885	6.582427	6.459116	6.239362	5.902986	6.015121	5.994613	5.83216		5.961123	6.189286	6.512553	6.50125	6.353426	5.989771	6.010181	6-Maleimidocaproic acid_RT1	CASNO:55750-53-3	C 10H 13NO 4	211.1	7.34	0
Leucocyanidin_RT9	7.554804	7.405578	7.163438	7.842521	7.550725	7.205882	7.094115	4.865225	6.755475	7.140223		4.88622		6.739138	7.087765	6.889171	6.939869		7.080533						Leucocyanidin_RT9	INCHIKEY:SBZWTSHAFILOTE-SOUVJXGZSA-N	C 15H 14O 7	306.1	12.3	0.06
Cholic acid glucuronide	6.751424	6.887464	7.390447	6.766496	7.035041	6.45846		4.973686	5.662645	5.155148		6.045976	6.253112	6.759059	5.957824	7.11951	7.107848	7.035067	6.311908	5.854456	5.623882	5.836145	6.226779	6.321452	Cholic acid glucuronide	HMDB:HMDB02577	C 30H 48O 11	584.3	11.48	0
3R-hydroxy-eicosanoic acid_RT4									6.478599								5.891722			6.849403					3R-hydroxy-eicosanoic acid_RT4	INCHIKEY:XXKHCFPQYSMGCI-LJQANCHMSA-N	C 20H 40O 3	328.3	13.04	0.6
zopiclone-N-oxide	6.75809	6.69839	7.089127	7.250743	6.979379	7.158242	6.961548	7.416247	7.005536	7.266397	5.065776	6.806767	7.064871	7.467767	7.362845	6.843776	7.56331	7.389112	7.491518	7.709326	7.339914	7.272613	7.187773	7.287896	zopiclone-N-oxide	HMDB:HMDB60983	C 17H 17ClN 6O 4	404.1	1.4	0.18
6-Oxa-3,9-dithiaundecane-1,11-diol_RT1	8.437729	8.462899	8.356137	8.561086	8.785683	8.288774	7.569588	7.902324	7.748785	7.737387	7.199889	7.919005	7.491396	8.075166	8.252927	8.482922	8.61908	8.328505	8.718084	8.931984	8.365893	8.26616	8.067317	7.915317	6-Oxa-3,9-dithiaundecane-1,11-diol_RT1	CASNO:7426-02-0	C 8H 18O 3S 2	226.1	1.23	0
1,3-Octadiene_RT9		8.393456	8.404951	8.258286	8.375425		8.425247	8.462397	8.314753		8.329219	8.285252	8.187414	8.266533			8.481986		8.592745	8.601567	8.602139	8.562356	8.371377	8.342933	1,3-Octadiene_RT9	HMDB:HMDB40966	C 8H 14	110.1	25.66	0.12
ar-Artemisene_RT5									5.795477	6.590481	6.680155	6.177328							6.431128			5.683273	6.125507		ar-Artemisene_RT5	HMDB:HMDB39155	C 20H 30	270.2	15.86	0
3-Hydroxy-9-hexadecenoylcarnitine_RT2	8.055619	8.121883	8.38309	7.786579	8.005428	8.043078	8.203206	8.394152		8.219248	7.942344	8.058385	7.736298	7.763603	7.890293	8.315168	8.184835	8.10369	8.213894	8.160029	8.283479	8.505289	8.097698	8.350272	3-Hydroxy-9-hexadecenoylcarnitine_RT2	HMDB:HMDB13333	C 23H 43NO 5	413.3	15.18	0.16
Umbelliferyl arachidonate_RT2								6.743291				4.624277								6.510351	5.894405		5.979787		Umbelliferyl arachidonate_RT2	CASNO:161180-11-6	C 29H 36O 4	448.3	12.69	0.3
Cyclotetrasiloxane, octamethyl-_RT5				8.130117		7.88532				8.328725															Cyclotetrasiloxane, octamethyl-_RT5	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	4.39	0.27
Citrusin F_RT4							6.550185	7.201389	6.523306	6.94346	7.107309	6.877749							7.085225	7.133508	6.928972	7.206743			Citrusin F_RT4	HMDB:HMDB39235	C 22H 32O 14	520.2	12.55	0
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT6								7.052962		6.752894	6.989071								7.127324	7.041287	6.898358		6.657621		6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT6	HMDB:HMDB36214	C 21H 30O 12	474.2	11.67	0.01
PS(22:4(7Z,10Z,13Z,16Z)/0:0)_RT1							5.314162			6.539464	6.264793								4.62555						PS(22:4(7Z,10Z,13Z,16Z)/0:0)_RT1	INCHIKEY:JTHCCKGEGXLBGO-BIVCQWAISA-N	C 28H 48NO 9P	573.3	8.12	0.03
NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate_RT3								6.413342																	NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate_RT3	INCHIKEY:YPFUHFNAEWURDN-ZKPBLSLZSA-N	C 28H 28O 14	588.1	20.6	0.47
PC(18:1(9Z)/4:0)_RT3	6.710677	7.029873	6.795094	6.197771	6.344904	6.43423							6.352901	6.480165	6.945468	4.641482	5.168533	5.42536							PC(18:1(9Z)/4:0)_RT3	INCHIKEY:ANQYEWIKXQSASW-KYEYSNFOSA-N	C 30H 58NO 8P	591.4	12.06	0
7Z-punaglandin 3_RT2							6.420088	6.794946	6.425354	6.25871	6.190801	6.717044	5.041409						6.553063	6.676857	6.84767	5.810184	6.502027	6.299705	7Z-punaglandin 3_RT2	INCHIKEY:DWJPUNIYVACWRP-UAMRPQEESA-N	C 25H 33ClO 8	496.2	7.92	0
Ile-Arg_RT1	7.257095				7.535781	7.30269								7.12117	6.975396	7.29887			7.457603	7.405561	7.158755	7.235	7.038218	7.027627	Ile-Arg_RT1	INCHIKEY:HYXQKVOADYPQEA-UHFFFAOYSA-N	C 12H 25N 5O 3	287.2	6.19	0.06
PG(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))													6.756383						6.489231			4.135868			PG(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:SXOXECGKJGBUBU-FEUXLCLISA-N	C 46H 81O 9P	808.6	14.83	0.58
Cluster of MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine_RT6	8.119422	8.104118	8.154692	8.230202	8.194231	7.917984	8.20759	8.245552	8.126661	8.308035	8.082713	8.098509	8.095185	8.152404	8.248662	8.089602	8.310679	8.301319	8.408632	8.412233	8.444318	8.441558	8.272824	8.23012	Cluster of MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine_RT6	INCHIKEY:FVWANTDQRFSCAL-UHFFFAOYSA-N	C 15H 13N 3	235.1	20.38	0.03
MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine_RT6	8.119422	8.104118	8.154692	8.230202	8.194231	7.917984	8.20759	8.245552	8.126661	8.308035	8.082713	8.098509	8.095185	8.152404	8.248662	8.089602	8.310679	8.301319	8.408632	8.412233	8.444318	8.441558	8.272824	8.23012	MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine_RT6	INCHIKEY:FVWANTDQRFSCAL-UHFFFAOYSA-N	C 15H 13N 3	235.1	20.38	0.03
1-(4-methoxyphenyl)isoquinoline_RT4	8.118941	8.104118	8.153701	8.161789	8.145733	7.917984							8.013057	8.151999	8.17862	8.089602		8.301319			8.419661	8.395889	8.230768		1-(4-methoxyphenyl)isoquinoline_RT4	INCHIKEY:VRGXPRJRDIGSKC-UHFFFAOYSA-N	C 16H 13NO	235.1	20.88	0.11
Ala-Glu-Arg_RT1							5.651251	6.015049		5.667732	6.070358	6.187476		5.141495					6.439246	6.797688	6.698328		5.435476	5.22512	Ala-Glu-Arg_RT1	INCHIKEY:NWVVKQZOVSTDBQ-UHFFFAOYSA-N	C 14H 26N 6O 6	374.2	14.81	0
Gambogic acid_RT1																							7.154679		Gambogic acid_RT1	HMDB:HMDB34095	C 38H 44O 8	628.3	9.26	0.47
Nummularine B_RT1						6.944151																			Nummularine B_RT1	HMDB:HMDB29334	C 32H 41N 5O 6	591.3	9.83	0.47
alpha-Amylcinnamyl isovalerate_RT4	7.175754		7.317545	6.791656	6.919089	7.03266		8.304049	7.279289		7.370538					7.445951	7.497396		7.745852	8.192776		7.496536			alpha-Amylcinnamyl isovalerate_RT4	HMDB:HMDB36205	C 19H 28O 2	288.2	15.17	0.53
.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT4	6.123758	6.557637	6.762618	7.646571			7.514986	7.477503	8.017816	8.030121	7.482917	7.188515			7.548303	8.336267	6.99686	7.90818	6.945869		7.144403	7.151118	7.061066	6.778145	.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT4	CASNO:959266-89-8	C 20H 44O 3Si 2	388.3	16.42	0.07
(23R,25S)-25-hydroxyvitamin D3 26,23-lactone / (23R,25S)-25-hydroxycholecalciferol 26,23-lactone_RT7							5.382257	7.133421	6.852483	5.591491										5.48821	6.357152	5.160592	6.043563	5.426243	(23R,25S)-25-hydroxyvitamin D3 26,23-lactone / (23R,25S)-25-hydroxycholecalciferol 26,23-lactone_RT7	INCHIKEY:IJNDMZIDDKVXHR-HIPAYCOGSA-N	C 27H 40O 4	428.3	20.8	0.01
PA(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT3							6.95625	7.004086				6.640403							6.710206				7.329578	7.494373	PA(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT3	INCHIKEY:KPEBIWBYDZHMKV-QTUSOVKZSA-N	C 41H 69O 7P	704.5	14.36	0.04
TREMULACIN	6.096767	5.499148	5.628028		5.834689	6.041182								4.63736	6.33765										TREMULACIN	INCHIKEY:RCKCYCDBDYUIGM-LFMHJWGUSA-N	C 27H 28O 11	528.2	5.59	0.01
N-Nitroso-3-hydroxypyrrolidine_RT5	7.797191	7.85374	7.939933	7.812059	7.645515	7.721546	7.72389	7.45877	7.971338	8.254685		8.345116	7.721815	7.773574	7.793056		8.165886	7.978383		7.864055	7.821551		7.937534	8.225003	N-Nitroso-3-hydroxypyrrolidine_RT5	HMDB:HMDB61163	C 4H 8N 2O 2	116.1	15.71	0.99
3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene_RT4		7.645172							7.370683															7.65726	3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene_RT4	INCHIKEY:PEQDBIZKCMKPKU-VTCWLERASA-N	C 14H 22	190.2	16.16	0.64
Gallagic acid								5.710789	5.345872	6.365541	6.111829							4.397475	6.570925	6.601687	6.346576	5.320004			Gallagic acid	HMDB:HMDB29275	C 28H 12O 16	604	0.89	0
3-Oxoglutaric acid_RT2								6.493267				6.424349													3-Oxoglutaric acid_RT2	HMDB:HMDB13701	C 5H 6O 5	146	9.15	0.56
GalCer(d18:2/20:1)																				6.323984	6.309043	6.657862	6.946011		GalCer(d18:2/20:1)	INCHIKEY:SRPRXULKDCYZGV-ZUNGMOGISA-N	C 44H 81NO 8	751.6	16.27	0.02
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT2				5.933397		5.867043								6.444002	5.689498		6.165493	6.253602					4.915133		3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT2	INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N	C 21H 20O 13S	512.1	4.16	0.06
DG(19:0/20:3(8Z,11Z,14Z)/0:0)[iso2]	7.461718	7.544995	7.377375	7.255412	7.232825	7.358351	7.812311	7.714336	7.778152	7.956645	6.946353	7.793431	7.983939	7.706021	7.720007	7.458889	7.219587	7.560297	7.622984	7.334042	8.078336	7.936869	7.601328	7.540958	DG(19:0/20:3(8Z,11Z,14Z)/0:0)[iso2]	INCHIKEY:OZXMBDIQWWPYBL-KSTLDVEQSA-N	C 42H 76O 5	660.6	16.16	0.24
S-Adenosylhomocysteine_RT1			6.009954		6.523412				6.834832	6.905374									6.84849			6.914809			S-Adenosylhomocysteine_RT1	HMDB:HMDB00939	C 14H 20N 6O 5S	384.1	5.87	0.9
Tephrodin_RT1							5.146213	6.53189	6.512329	6.759814	7.236343	6.993512						5.479524	5.314487	6.638627	5.724846	5.66606	6.379474	6.859	Tephrodin_RT1	INCHIKEY:WIYBTPVLDULURO-UQBPGWFLSA-N	C 25H 22O 8	450.1	5.59	0
NCGC00169323-02!(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one_RT2								6.664816													6.685322				NCGC00169323-02!(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one_RT2	INCHIKEY:GRDZTDZJQRPNCN-YIANMRPHSA-N	C 26H 30O 11	518.2	7.93	0.56
2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT3		6.1277	6.342964					5.041527	5.15255	4.401689				6.779405	6.776046		5.734519	6.246962	5.604854	3.956256					2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT3	HMDB:HMDB32423	C 14H 23NO 2S	269.1	4.02	0.19
Kinetin-7-N-glucoside		6.871454		7.572007	6.478037	6.611946	5.513646	5.290102	6.204849	5.772745	5.353993	5.211957	6.870001	7.588211	7.63563	5.246528	5.024434	5.836761	6.362504	5.852533	5.552112	5.441197	5.2775		Kinetin-7-N-glucoside	HMDB:HMDB12243	C 16H 19N 5O 6	377.1	1.24	0
Astin I	7.311746	7.267438	7.599037	7.293036	7.616987	7.735051	8.199886	8.218225	8.07294	8.173269	8.314222	8.047211	7.570986	7.61674	7.625379	7.679045	7.618059	7.432698	7.909887	8.181938	8.227742	8.228323	8.422262	8.010313	Astin I	HMDB:HMDB41419	C 25H 34ClN 5O 7	551.2	7.44	0
N-(-)-Jasmonoyl-(S)-valine_RT2	6.966263	7.01227	6.964952	6.871301	6.899141	6.585776	6.662501	6.872693	7.278068	7.307461	7.495668	7.137167	6.290871		6.953461	7.003629	7.186869						7.107823	6.908009	N-(-)-Jasmonoyl-(S)-valine_RT2	CASNO:120303-51-7	C 17H 27NO 4	309.2	14.45	0.03
Cyclotetrasiloxane, octamethyl-_RT6							8.352327									8.102931							8.284449		Cyclotetrasiloxane, octamethyl-_RT6	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	5.58	0.64
Isodigeranyl_RT2	6.94475	7.137529	7.153646	7.384162	7.153589	7.151621	7.005512	7.128347	7.13518	6.608879	5.798635	6.450236	7.51545	7.218025	7.229288	7.098474	7.069747	7.195129	7.287838	6.871817	6.965807	7.203356	7.488566	6.947841	Isodigeranyl_RT2	HMDB:HMDB35153	C 20H 34	274.3	11.94	0
Gibberellin A88_RT1				5.716052			5.104665	7.181594	5.122745	7.75948	7.34064	7.570073			5.807203	5.699027	4.418118		7.297834	7.372219	7.383404	7.480398	7.32445	7.449822	Gibberellin A88_RT1	HMDB:HMDB39240	C 19H 22O 5	330.1	10.98	0
Gluten exorphin A5_RT1							7.503207			7.624964						6.814543			7.333669	7.492182					Gluten exorphin A5_RT1	HMDB:HMDB59793	C 29H 38N 5O 9	600.3	8.21	0.35
3-hydroxyisovalerylcarnitine_RT4	7.59732		7.723914	7.412783	7.33335	7.047223	6.819591		7.160633	7.161973	6.795972	6.789414	6.886158	7.465331	7.507793	7.209766		7.582839	7.276013		7.104858	7.669912	6.987148		3-hydroxyisovalerylcarnitine_RT4	INCHIKEY:IGLHHSKNBDXCEY-UHFFFAOYSA-N	C 12H 23NO 5	261.2	10.67	0.84
5,11-octadecadienoic acid_RT2	7.641626	7.559836	7.769752		8.053878	7.837197	7.651154	7.385306		8.249801		8.059431				8.110891									5,11-octadecadienoic acid_RT2	INCHIKEY:GMEOMWBQHUIYIE-SCCLZRITSA-N	C 18H 32O 2	280.2	9.71	0.14
PE 36:9			5.582722											5.25509	6.222182										PE 36:9	INCHIKEY:AQRWIBGOXZBKFK-ULQHQGHTNA-N	C 41H 64NO 8P	729.4	11.71	0.24
Dieporeticenin_RT1														4.851849					5.168182			6.514798	5.676224		Dieporeticenin_RT1	HMDB:HMDB29792	C 37H 64O 4	572.5	12.86	0.05
Celastrol_RT2	5.685324		6.211163		5.143557	6.078032		7.388845	4.81858	5.270833	5.706688	4.915751	5.728582	6.335517	6.681644	6.665648	6.051792		5.843738	6.793283	6.631315		6.404701	6.292898	Celastrol_RT2	CASNO:34157-83-0	C 29H 38O 4	450.3	13.42	0.72
Rhodinyl propionate_RT2	5.544436	6.166162	6.517003	6.403212	6.262539		7.841598	7.979887	6.111685	7.756073		7.950037	7.124989	5.664616	6.382164	6.337059	6.585685	6.714685	7.424919	8.18597	7.532312	7.67869	6.719328	7.841861	Rhodinyl propionate_RT2	INCHIKEY:HIOFEMJTKIEZFX-UHFFFAOYSA-N	C 13H 24O 2	212.2	11.46	0.12
Avocadienofuran_RT2		7.431458					7.668938	7.700045	7.582633		7.406638		7.548066					7.966175	7.979332	8.016407	7.950278			7.663511	Avocadienofuran_RT2	HMDB:HMDB30926	C 17H 26O	246.2	7.31	0.01
Quercetin 3-rutinoside-7-(6''-benzoylglucoside)							6.966453	5.600243	6.52659	6.688857	7.185286	7.408222		5.658813	5.578143							6.652707	6.453657	6.552838	Quercetin 3-rutinoside-7-(6''-benzoylglucoside)	INCHIKEY:YSNYMPOATIYVGO-KLQNKZFHSA-N	C 40H 44O 22	876.2	1.29	0
Pinocembrin 7-O-neohesperidoside 6''-O-acetate_RT6								7.200231												7.023102	4.791353				Pinocembrin 7-O-neohesperidoside 6''-O-acetate_RT6	INCHIKEY:FJXLUCXTESMUQC-NZLBFOGSSA-N	C 29H 34O 14	606.2	15.25	0.46
Coniferyl aldehyde_RT2	8.337501	8.348727	8.432428	8.289553	8.376422		8.527977	8.668404	8.149776	8.423367	8.2155	8.217762	7.833072	8.212549	8.87761	8.314736			8.396455	8.671002	8.69164	8.318895	8.464299	8.08993	Coniferyl aldehyde_RT2	CASNO:458-36-6	C 10H 10O 3	178.1	6.93	0.19
12-HETE-T	7.253883	7.146742	6.973614	6.907467	7.080222	7.121247							6.842158	7.331607	7.176626	6.800758	6.94923	6.954247					5.193057		12-HETE-T	INCHIKEY:MXYVCCTWGGKTFE-KUJNIBRASA-N	C 22H 37NO 5S	427.2	8.33	0
MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT3	7.151923	6.478775	6.94543	6.540491	6.41978									6.365729				6.488705							MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid_RT3	INCHIKEY:AFDGMGIAWGQKNZ-OFNKIYASSA-N	C 29H 37N 3O 6	523.3	11.16	0
3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene_RT5	7.883607									8.01535								8.109489							3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene_RT5	INCHIKEY:PEQDBIZKCMKPKU-VTCWLERASA-N	C 14H 22	190.2	23.83	0.65
Cladrin 7-O-laminaribioside_RT2	5.816184		5.030866		6.370924	4.930888	6.737088	6.339182	6.227801	6.521106	6.043509	6.464915		4.883728	6.113989	5.315786	5.197148		6.498437	5.944504	6.509421	6.669551		4.707904	Cladrin 7-O-laminaribioside_RT2	INCHIKEY:QNYSUNAGSZLWQE-GOUTWFIOSA-N	C 29H 34O 15	622.2	11.14	0.08
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)_RT5				6.809655	7.067749		7.078595	8.085117	7.119366		7.410799	8.120402	7.107119		7.41341	7.391984				7.340256		7.09836			4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)_RT5	HMDB:HMDB61000	C 21H 18ClFNO	354.1	11.25	0.31
Diafenthiuron_RT4							6.884818																		Diafenthiuron_RT4	CASNO:80060-09-9	C 23H 32N 2OS	384.2	16.19	0.47
4'-Isopropylacetophenone_RT3	7.80917	7.825186	8.027065	7.610514	7.807884	7.806999	7.73516				7.017835		7.590368	7.94828	7.833807	7.90982	8.014803	7.956141							4'-Isopropylacetophenone_RT3	HMDB:HMDB32025	C 11H 14O	162.1	13.76	0
5-Hydroxymaltol_RT6	8.010603				8.047744		8.083743	8.111239	8.606079	8.749457	7.829654	8.034265	5.963194	7.835682	8.031157	8.181698	8.304762		8.523233	8.425822	8.489606	8.460606	8.400484		5-Hydroxymaltol_RT6	HMDB:HMDB32988	C 6H 6O 4	142	22.91	0.25
Marindinin_RT2	6.417321	6.322553	5.633729	5.972878	5.771017	6.245875								5.261438	6.162343	5.712854	6.007315	5.614318	5.651711	4.611073	4.48623				Marindinin_RT2	HMDB:HMDB29504	C 14H 16O 3	232.1	10.92	0
Cetirizine N-Oxide_RT4		6.460685		6.803496						6.777955				7.253669											Cetirizine N-Oxide_RT4	INCHIKEY:IVDOUUOLLFEMJQ-UHFFFAOYSA-N	C 21H 25ClN 2O 4	404.2	9.85	0.7
PG(13:0/0:0)_RT2	6.816495		6.88886											7.144069	6.986547	6.604413		7.079767			6.942883				PG(13:0/0:0)_RT2	INCHIKEY:AEHBULVOYJOBBW-ZWKOTPCHSA-N	C 19H 39O 9P	442.2	9.91	0.16
Anhydroicaritin 3-galactosyl-(1->3)-rhamnoside-7-glucoside_RT1							7.542099	7.203864	7.420074	7.592852	6.869062	7.151934	6.417604		6.731807	6.164081			6.958989	6.927347	6.814341	7.383207	7.180148	6.225612	Anhydroicaritin 3-galactosyl-(1->3)-rhamnoside-7-glucoside_RT1	INCHIKEY:NLVBYGTTYRFJKH-TZWPCQOYSA-N	C 39H 50O 20	838.3	1.29	0
PS(18:2(9Z,12Z)/18:2(9Z,12Z))	7.021023	7.278676	7.134364	7.076357	7.176818	7.322004	5.786716	6.164276	4.826398				6.90156	6.976857	7.031628	6.907928	6.710555	7.112596	6.906882	6.609039	6.829787	6.538281	6.164515	5.673339	PS(18:2(9Z,12Z)/18:2(9Z,12Z))	HMDB:HMDB12402	C 42H 74NO 10P	783.5	13.8	0
13-Tetradecene-1,3-diyne-6,7-diol_RT4	8.542384				8.753604									8.627283		8.730344									13-Tetradecene-1,3-diyne-6,7-diol_RT4	HMDB:HMDB39539	C 14H 20O 2	220.1	9.28	0.75
2-Amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile_RT1							6.293166	6.241294		6.093565	6.302642	5.587949	6.022907				5.909918	5.52932	6.054235	5.955653	5.638235	7.557432	7.428341	7.203867	2-Amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile_RT1	CASNO:119825-08-0	C 19H 13N 3O	299.1	1.32	0
D-glycero-L-galacto-Octulose_RT1	6.909763	6.94548	6.733385	7.268805	7.33405	6.075322	6.692907	6.38303	6.502407	6.630507	5.638461	5.980282	6.380881	5.764569	6.300408	6.697484	6.910315	6.538185	6.874523	6.827544	6.325869	6.62185	5.8469	5.866078	D-glycero-L-galacto-Octulose_RT1	HMDB:HMDB29954	C 8H 16O 8	240.1	1.23	0.08
Estradiol, di(dimethylethylsilyl-)_RT6				4.858851				7.394965	6.072221												4.456268	4.230778			Estradiol, di(dimethylethylsilyl-)_RT6	CASNO:62365-38-2	C 26H 44O 2Si 2	444.3	20.84	0.04
NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid_RT2	6.565582		6.793713		5.53114	6.672694	6.080645		5.796332	6.649171	6.665921	6.776906	7.100909	7.455256	7.065448	5.364749	6.439629	5.511983	5.461102	6.534749	6.699874	7.0792	6.91048	6.681091	NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid_RT2	INCHIKEY:QQDLPJHEFJKVHT-DEHYRCKRSA-N	C 24H 22O 9	454.1	7.52	0.03
Peonidin 3-lathyroside_RT4			8.118335				4.796834			5.098585			7.496593	7.847968		7.970741			7.916427	4.011243		6.13943		4.717922	Peonidin 3-lathyroside_RT4	HMDB:HMDB41171	C 27H 31O 15	595.2	13.82	0.71
Propyl 1-(propylsulfinyl)propyl disulfide_RT6																					7.713632				Propyl 1-(propylsulfinyl)propyl disulfide_RT6	HMDB:HMDB33071	C 9H 20OS 3	240.1	16.69	0.47
3-Oxo-5beta-chol-8-en-24-oic Acid_RT5		6.400431	6.328808											5.907999	5.682165	6.776695	7.079948								3-Oxo-5beta-chol-8-en-24-oic Acid_RT5	INCHIKEY:WISDZOWIDKBWMI-VWSJZJABSA-N	C 24H 36O 3	372.3	15.96	0.03
(4E,6E,d14:2) sphingosine_RT1	6.578404	6.635708	6.248548	6.763256	6.387642	6.442537	6.22675	5.982975	6.263873	6.090148	5.683781	6.064535	6.697781	5.963401	6.662558	6.558895	6.646216	6.713634	6.742524	6.647179	6.297234	6.425319	6.414917	6.239654	(4E,6E,d14:2) sphingosine_RT1	INCHIKEY:UWJZVNRNKDOZCA-LNFMSFKKSA-N	C 14H 27NO 2	241.2	9.24	0.03
Glisoxepide	7.134952	6.891013	6.711423	6.868438	7.071512	6.832625	6.234059	6.45337	6.490395	6.872642	6.874557	6.441761	6.367928	6.974228	6.920179	6.73053	6.935441	7.077639	6.577389	6.574358	6.544556	6.572031	6.760661	6.879648	Glisoxepide	HMDB:HMDB15406	C 20H 27N 5O 5S	449.2	10.95	0.05
DG(13:0/20:0/0:0)[iso2]		6.012372	6.11915		6.0198		6.148331	4.792555						5.691951	5.544216	6.219437	5.869361	5.995327	6.722917	6.313483	6.158713	6.121893			DG(13:0/20:0/0:0)[iso2]	INCHIKEY:STOKGDQWQBTZCN-UMSFTDKQSA-N	C 36H 70O 5	582.5	11.93	0.08
Penaresidin A_RT2	7.64045	7.474644	7.596251	7.370321	7.526106	7.69521	8.194172					8.07931		7.196817	6.925056		7.80405		7.957142	8.032455		8.220448	8.288859		Penaresidin A_RT2	INCHIKEY:VVMSPNITCDMCDP-IQYADAHOSA-N	C 19H 39NO 3	329.3	14.98	0.75
Hibiscetin 3,8,3',4'-tetramethyl ether	5.567982		5.05058	6.678458			5.985673	6.759628	5.839935	5.919557	6.911509	6.003859	5.357493	4.641	5.316131		6.427395	6.32666	6.729581	6.576369	6.13513		5.552486	5.951705	Hibiscetin 3,8,3',4'-tetramethyl ether	INCHIKEY:IJRXDOSBJGZOEL-UHFFFAOYSA-N	C 19H 18O 9	390.1	2.88	0.18
MLS000860079-01!L-741,626_RT9												7.106916								7.139122	6.814943		7.025578		MLS000860079-01!L-741,626_RT9	INCHIKEY:LLBLNMUONVVVPG-UHFFFAOYSA-N	C 20H 21ClN 2O	340.1	13.51	0.36
Glycan Isoglobotriaose-.beta.-N(Acetyl)-Propargyl_RT2		5.659391			5.272849		6.002938	6.375225	6.243784	6.729951	6.306751	6.505134		5.643539	4.772635	4.949767				5.00676	6.337317	5.693183	5.427485	5.217086	Glycan Isoglobotriaose-.beta.-N(Acetyl)-Propargyl_RT2	UNKNOWN:Glycan Isoglobotriaose-.beta.-N(Acetyl)-Propargyl 583.2112341039999 C23H37NO16	C 23H 37NO 16	583.2	10.25	0
10-Deoxymethymycin	6.703119	5.589206	6.313666	6.659153	6.4392	6.828704			5.580328				5.556799	6.589651	6.592211	7.533127	6.920414	6.725975	4.898044	6.372777	7.791827				10-Deoxymethymycin	INCHIKEY:DZGHWPQKGWXOHD-NHLONWFASA-N	C 25H 43NO 6	453.3	10.85	0
Benzyldimethylphenylammonium cation_RT15																						7.874011			Benzyldimethylphenylammonium cation_RT15	CASNO:22444-88-8	C 15H 18N	212.1	24.81	0.47
His-Arg-Arg_RT2	7.360841	7.53329		7.280847	7.649012	7.75459		7.396152	7.592116	6.542934	5.654105	7.453055	7.848577		7.352725	6.846524	7.455537	7.212174		7.301185	7.444252	7.574672	7.444304	6.318977	His-Arg-Arg_RT2	INCHIKEY:PDSUIXMZYNURGI-UHFFFAOYSA-N	C 18H 33N 11O 4	467.3	10.93	0.92
Isopentyl beta-D-glucoside	6.846975	6.616768	6.816901	6.750379	6.731791		6.854904	6.922176	6.682091	6.679912	6.739921	6.814426	7.223141	6.605741	7.063118	5.554074	6.690993	6.485938	6.966446	7.232793	6.880737	7.190172	6.931759	7.003366	Isopentyl beta-D-glucoside	HMDB:HMDB34750	C 11H 22O 6	250.1	9.96	0.13
2Z-heptadecenoic acid_RT6			6.247269	6.629737	7.045111	6.520118							5.712189	5.087461		6.227411	5.154716	4.94595	5.457766	6.194339		5.814522			2Z-heptadecenoic acid_RT6	INCHIKEY:GEHPRJRWZDWFBJ-NXVVXOECSA-N	C 17H 32O 2	268.2	14.2	0.01
Diphthine_RT1	6.659934	6.553465	6.339847	6.481569	6.319103	6.110765				5.604951			6.322401	6.392303	6.368942	6.388236	6.422933	6.611999	6.084724	5.584367	5.873455	5.622456	5.557119		Diphthine_RT1	HMDB:HMDB60474	C 13H 23N 4O 4	299.2	10.53	0
5'-Fluoro-2'-hydroxy-4-methylchalcone_RT3		5.209995	7.467076	7.674402	7.412749	7.740996	7.321882	7.260803	7.335678	7.338986	7.308586	7.352302	7.413988	7.59712		7.359631	7.398619	7.60865	7.29004	7.442865	7.299632	7.334727	6.341526	7.677464	5'-Fluoro-2'-hydroxy-4-methylchalcone_RT3	CASNO:498535-04-9	C 16H 13FO 2	256.1	9.33	0.19
9-hydroperoxy-12,13-epoxy-10-octadecenoic acid_RT10			7.268435				7.068786									7.365767			7.087797	7.491125	6.862221	7.282628	6.864919		9-hydroperoxy-12,13-epoxy-10-octadecenoic acid_RT10	INCHIKEY:SZMWZFAMDRNPCL-BUHFOSPRSA-N	C 18H 32O 5	328.2	11.95	0.25
3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate_RT9			6.627911		6.644666													6.27005		6.466631			4.652755		3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate_RT9	HMDB:HMDB41573	C 12H 18O 3	210.1	15.23	0.79
Ala-Pro_RT1		7.068891	9.16608	8.859707	9.04383	8.74114	7.221367			7.096239	6.918716	6.791394			9.199811	7.245081	9.143713		7.322785	9.099351	6.765917		8.834251		Ala-Pro_RT1	CASNO:13485-59-1	C 8H 14N 2O 3	186.1	1.2	0.45
Tyr-Val-Arg		6.444277	6.220371				5.483113	5.427372	5.669511	5.684053	6.037798	6.294598	5.08958				5.615073	5.411339	4.848694	6.131909	6.589424	6.401762	6.7662	6.412189	Tyr-Val-Arg	INCHIKEY:MJUTYRIMFIICKL-UHFFFAOYSA-N	C 20H 32N 6O 5	436.2	16.13	0.01
Ribosylzeatin phosphate	5.911604	5.667304	5.81385	5.5534	5.828167		5.959178		6.2098	5.012136			6.35298	6.285483	6.253286	6.307888	6.491372	6.553165	6.118665	4.399545	4.849072	4.646896			Ribosylzeatin phosphate	HMDB:HMDB34811	C 15H 22N 5O 8P	431.1	8.29	0.01
5,7-Dihydroxy-3,6,8,4'-tetramethoxyflavone 7-glucosyl-(1->3)-galactoside							6.363545	7.221724	6.541499	6.738107	6.855478	6.497623	5.31777	6.006792					6.852102	6.827035	6.760218	6.988392	6.590364	6.745535	5,7-Dihydroxy-3,6,8,4'-tetramethoxyflavone 7-glucosyl-(1->3)-galactoside	INCHIKEY:CPQQGBFDSMDQET-JNWUDHPISA-N	C 31H 38O 18	698.2	12.54	0
Syringetin 3-rutinoside-7-glucoside_RT1		6.650313				6.90004		6.910426							6.255666	6.696859			6.675002		6.707144	6.58687			Syringetin 3-rutinoside-7-glucoside_RT1	INCHIKEY:AKOYMFNXEITYAK-ZJLINULXSA-N	C 35H 44O 22	816.2	8.76	0.88
PS(P-20:0/16:1(9Z))_RT2	4.917284		5.004026				8.19762		7.446782	7.309399	6.645678	7.351363		4.239193		7.297519		5.219966	5.068246	7.471916					PS(P-20:0/16:1(9Z))_RT2	INCHIKEY:FOPOOQFGBUXRJI-KENLBXTASA-N	C 42H 80NO 9P	773.6	15.63	0.03
6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid gamma lactone_RT2							5.581444	6.971308	6.438337	6.500412	6.710086	6.622633							6.707677	6.440118	6.158003	6.694419	6.496276	6.457595	6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid gamma lactone_RT2	INCHIKEY:FCRONHVVGUHKJB-QNEBEIHSSA-N	C 20H 31IO 2	430.1	14.29	0
Dinoprost Tromethamine_RT3	5.48182		5.800559		6.368165	5.996978			6.474148					6.419384	6.281014			5.136198		6.507252	6.249085	6.173195			Dinoprost Tromethamine_RT3	HMDB:HMDB15291	C 24H 45NO 8	475.3	11.94	0.51
N-oleoyl threonine_RT1		5.50847	5.038238		5.033305				6.013274								6.619984	6.219237	5.572812						N-oleoyl threonine_RT1	INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N	C 22H 41NO 4	383.3	10.94	0.16
Dihydrohydroxy-O-methylsterigmatocystin_RT2	6.301606	6.249612	6.409312	6.423687	7.037656	5.781783	5.686424	5.605901					6.458629	6.208786	6.536411		5.663632	5.899944	4.892421	5.803433	5.031353				Dihydrohydroxy-O-methylsterigmatocystin_RT2	HMDB:HMDB33659	C 19H 16O 7	356.1	5.81	0
PA 30:6_RT2		5.56368	6.048817	6.373821	6.808557	6.339988	4.808294	5.647033	5.916499	6.156333		4.879054	6.486546			5.615039	6.405143	5.984097	6.225428	5.099727	6.412491	6.088969	4.907687		PA 30:6_RT2	INCHIKEY:SZRALOUNBMOCEW-LKAVOHLVNA-N	C 33H 53O 8P	608.3	9.85	0.3
PS(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	7.070582	7.211926	7.540602	7.113335	7.342544	7.380989		5.051989					7.403597	7.519924	7.690596	6.986928	6.845101	7.058403	6.124321	6.072411	6.047967	5.100666	4.594403		PS(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	INCHIKEY:VTWZEYWXBMBMRP-VQCKQXSCSA-N	C 45H 74NO 10P	819.5	13.63	0
Cys-Asp-Arg_RT1	4.84573	5.326648	6.788045	6.076289	6.023996																				Cys-Asp-Arg_RT1	INCHIKEY:FWYBFUDWUUFLDN-UHFFFAOYSA-N	C 13H 24N 6O 6S	392.1	1.05	0.02
Oxynarcotine_RT2	7.832661	8.105154	8.062395	7.736023	8.383881	7.749655	8.616302	8.429083	8.467553	7.58399	7.613538	7.650674	7.679132	7.609737	8.151943	8.290936	7.612234	7.518221	8.713428	7.75703	7.893089	8.511397	8.154251	7.310691	Oxynarcotine_RT2	HMDB:HMDB30247	C 22H 25NO 8	431.2	1.22	0.22
PI(O-16:0/20:4(5Z,8Z,11Z,14Z))_RT2	7.376071							6.489583	6.147463	4.822928					7.951812						7.225788			6.828897	PI(O-16:0/20:4(5Z,8Z,11Z,14Z))_RT2	INCHIKEY:MYNCWTDHCYRQSR-HJDSLYSTSA-N	C 45H 81O 12P	844.5	14.46	0.8
8'-Hydroxydihydroergotamine_RT2			6.78098				7.167546				7.697206				6.630757							6.748609			8'-Hydroxydihydroergotamine_RT2	CASNO:90650-44-5	C 33H 37N 5O 6	599.3	11.84	0.74
Glutamyl-Asparagine_RT2	6.649691				7.539196				7.43926					6.774258		7.257261	7.015865	7.14775						6.632579	Glutamyl-Asparagine_RT2	HMDB:HMDB28814	C 9H 14N 3O 6	260.1	9.8	0.17
formyl 2,6-dimethyl-tetradecanoate_RT17	8.214293								8.334419					8.168612											formyl 2,6-dimethyl-tetradecanoate_RT17	INCHIKEY:GEHLQHHIWRFUCM-UHFFFAOYSA-N	C 17H 34O 2	270.3	29.04	0.65
Silandrin				6.827487	7.214279	6.557416	7.082857	6.583242	6.363132	6.760488	6.597659	6.500298	6.133636	5.96913	6.994646	7.393282	6.848643	6.986388	7.259665	6.951469	6.482822	7.074317	6.931512	6.51124	Silandrin	HMDB:HMDB33325	C 25H 22O 9	466.1	1.05	0
Demethylphylloquinone_RT1	5.335189	6.297051	6.469047	5.736044											5.688879	5.043505	4.660377								Demethylphylloquinone_RT1	HMDB:HMDB04649	C 30H 44O 2	436.3	11.42	0.01
PE(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))_RT1				7.161891			5.972013								5.95416					7.063371	4.928895		6.614857	6.001456	PE(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))_RT1	HMDB:HMDB09308	C 47H 80NO 8P	817.6	15.78	0.6
DL-2-hydroxy stearic acid_RT5																				7.337121					DL-2-hydroxy stearic acid_RT5	INCHIKEY:KIHBGTRZFAVZRV-UHFFFAOYSA-N	C 18H 36O 3	300.3	17.18	0.47
2-Dodecylbenzenesulfonic acid_RT4	5.736929	7.919449	7.883713				8.218416	8.214478	7.898918	8.173481	7.702039	8.083417	8.053238	7.102122	7.641266	7.517043			8.15812				8.115114		2-Dodecylbenzenesulfonic acid_RT4	HMDB:HMDB31031	C 18H 30O 3S	326.2	15.85	0.04
10Z,14Z-octadecadienoic acid_RT13	5.486493				5.554553					6.33122			6.512357	5.879075		6.327619	6.789704				6.505834			6.532035	10Z,14Z-octadecadienoic acid_RT13	INCHIKEY:BLVGMDACRQJPKY-WPAMCMATSA-N	C 18H 32O 2	280.2	20.75	0.59
MLS001140925-01!1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide	4.295922		6.143364				6.778768	5.979834	6.159045	7.007889	6.647337	6.974995		5.770344	6.354614					6.738224	6.67094	6.931997	6.982761	6.929975	MLS001140925-01!1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide	INCHIKEY:PBVWYDDSHIDNBJ-DQEYMECFSA-N	C 28H 38N 4O 4	494.3	16.54	0
Polydine_RT1							6.46602	6.313666	7.081535	6.85273	4.829578	5.202054	5.063468	4.856174	4.551379	5.568538	4.79465	5.522776		4.83059			4.975498	5.661824	Polydine_RT1	INCHIKEY:UQKKDJWFQBNZBJ-IOSWLDEWSA-N	C 20H 22O 10	422.1	3.09	0
5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal_RT1	6.517189	6.466208	6.683272	6.611386	6.925269	6.408302	6.788326	6.716905	6.509593	6.875391	5.04709	6.718424	6.758958	6.508837	6.656732	6.552389	6.504103	6.43055	6.565532	6.840348	6.915558	6.914767	6.771661	6.710447	5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal_RT1	HMDB:HMDB37815	C 8H 14OS 2	190	1.05	0.68
N-palmitoyl GABA_RT2	7.012547	7.424372	6.925951	6.954758	6.963596		7.864039		7.439216				7.256343		6.457625	7.549024	7.839305	7.435014	7.680129	6.288329	6.969336	7.517032	6.767537		N-palmitoyl GABA_RT2	INCHIKEY:YLKMEQOADSECIK-UHFFFAOYSA-N	C 20H 39NO 3	341.3	11.31	0.13
(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]_RT1							6.26264	7.019642	6.547178	7.60021	7.296242	7.30709							7.078406	6.867629	6.857468	6.734866	6.866385	6.471102	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]_RT1	HMDB:HMDB39930	C 22H 32O 13	504.2	10.47	0
Megestrol acetate_RT6	6.476908	6.262	6.03347	6.147886	5.765919	5.37662	5.828621	6.195984	6.193079	6.370487	5.48505	5.49837	5.377371	6.503231	6.477867	6.179413	6.81289	6.609847	6.414692	6.348499	6.555292	6.391184	6.393671	5.479366	Megestrol acetate_RT6	CASNO:595-33-5	C 24H 32O 4	384.2	20.76	0.27
3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid_RT1	6.870163	6.527066	6.802027	6.363374	6.630192	6.620607								6.264069	6.948808	4.72498		5.073746							3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid_RT1	INCHIKEY:PPMPLIBYTIWXPG-NYYLSYLQSA-N	C 26H 48O 9	504.3	9.23	0
9S,10S,11R-trihydroxy-12Z-octadecenoic acid_RT3			4.943631		6.329203		6.0755		6.862256				6.765462	6.646608	6.999251	6.170115			6.717406		6.86657	6.727387		6.210217	9S,10S,11R-trihydroxy-12Z-octadecenoic acid_RT3	INCHIKEY:JHGVFGJXFVIYSM-BSHMHQBXSA-N	C 18H 34O 5	330.2	9.68	0.08
trans-beta-Santalol_RT6							8.093506												8.293818	8.531196	8.230416				trans-beta-Santalol_RT6	HMDB:HMDB36717	C 15H 24O	220.2	23.88	0
11Z,13Z-Hexadecadienal_RT10				7.567303																					11Z,13Z-Hexadecadienal_RT10	INCHIKEY:ZTJGMVSDMQAJPE-OUPQRBNQSA-N	C 16H 28O	236.2	23.88	0.47
MLS002172464-01!L-703,606 oxalate salt hydrate_RT4																		7.477691							MLS002172464-01!L-703,606 oxalate salt hydrate_RT4	INCHIKEY:NJAUFRHNYIJKDW-AJUXDCMMSA-N	C 29H 33IN 2O 5	616.1	12.63	0.47
NCGC00168824-02!(E)-undec-2-enedioic acid_RT6					7.022241																				NCGC00168824-02!(E)-undec-2-enedioic acid_RT6	INCHIKEY:PRHYKPOPIDLQKJ-SOFGYWHQSA-N	C 11H 18O 4	214.1	13.78	0.47
PS(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	6.483586	6.70919	6.665016	6.617718	6.770919	6.758478							6.61492			6.3285	6.072986	6.39571							PS(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:WKYWXHXOTWZNBY-ZGWCMKQHSA-N	C 45H 72NO 10P	817.5	13.32	0
Luteolin 7,3'-dimethyl ether 5-glucoside_RT2								6.486444			5.940301								5.936585	6.572947	6.262199	6.561038			Luteolin 7,3'-dimethyl ether 5-glucoside_RT2	INCHIKEY:NBFYCUPKRNEACE-GCDDADHNSA-N	C 24H 26O 10	474.2	10.9	0.15
3-O-Sulfogalactosylceramide (d18:1/18:1(9Z))_RT1							7.618087	7.298003		7.283312									6.407233	7.105834	6.750258	7.695346	6.909646	7.348455	3-O-Sulfogalactosylceramide (d18:1/18:1(9Z))_RT1	HMDB:HMDB12317	C 42H 79NO 11S	805.5	14.91	0.01
Physalin E acetate_RT4	7.14059	7.124261		6.976385	7.354215	7.641885					7.551448			6.878726		6.956248	6.869231	6.841029	7.211366			6.968361			Physalin E acetate_RT4	HMDB:HMDB31878	C 30H 34O 12	586.2	10.04	0.19
PAROXETINE_RT1	6.434157	6.081678	6.285422	6.468756	6.798878	6.509192	5.097889			5.358822			5.925862	5.801922	6.324731	6.538145	5.502902	4.975303							PAROXETINE_RT1	INCHIKEY:MOJZPKOBKCXNKG-YJBOKZPZSA-N	C 20H 22FNO 3	343.2	7.72	0
PS 26:2_RT2							6.087912	6.486688											5.359711	6.700862	5.909901	6.117162	6.199068	5.748883	PS 26:2_RT2	INCHIKEY:JICSTTSWVWQHPD-LMKSJEHISA-N	C 32H 58NO 10P	647.4	14.01	0
Misoprostol, free acid_RT2			5.615464		5.081493								5.5543	5.824671										7.67481	Misoprostol, free acid_RT2	CASNO:112137-89-0	C 21H 36O 5	368.3	10.47	0.51
(10S,11S)-Pterosin C_RT2	6.794436	6.767079	7.228745	7.201313	7.359589	7.536808	5.329518	6.611837	4.830967	6.887426	6.667093	6.908593	7.097903	7.043705	7.473236	6.655654	7.073181	7.053835	7.359595	7.136899	7.044702	7.195973	6.794966	4.740538	(10S,11S)-Pterosin C_RT2	HMDB:HMDB30763	C 14H 18O 3	234.1	13.88	0.03
PS(18:4(6Z,9Z,12Z,15Z)/0:0)	6.913746	6.670929	6.886843	6.876734	7.132104	6.793895	6.973121	6.915103	6.778618	6.890728	6.991096	6.828142	6.522256	6.747675	6.625795	7.360334	6.584722	6.977954	7.229977	6.556721	7.02008	7.487168	6.828785	6.875642	PS(18:4(6Z,9Z,12Z,15Z)/0:0)	INCHIKEY:AVZYBIVBKFHKKK-ZAFJSTQKSA-N	C 24H 40NO 9P	517.2	6.8	0.6
Yamogenin_RT2	7.652832	7.678722		7.706116	7.800873	7.768061								7.723438			7.823391								Yamogenin_RT2	INCHIKEY:WQLVFSAGQJTQCK-CAKNJAFZSA-N	C 27H 42O 3	414.3	9.93	0.02
Palmitoyl glucuronide_RT3	7.009965	6.380784	7.044273	6.877014	7.183877	6.913962	7.474601	7.225438	7.678327	7.189107	5.548917	6.851251				7.539947	7.001249	7.049186	7.322913	6.589834	7.459981	7.379528	6.966208	6.868201	Palmitoyl glucuronide_RT3	HMDB:HMDB10331	C 22H 42O 7	418.3	16.31	0
Hovenidulcigenin A_RT2	6.395536	6.986141	6.800007			6.141729																			Hovenidulcigenin A_RT2	HMDB:HMDB41027	C 32H 48O 7	544.3	16.23	0
PS(O-20:0/0:0)	7.523335	7.202425	7.584864	7.529762	7.381823	7.56202	7.836781	7.818285	7.796999	8.142787	7.647314	7.774374	7.135446	7.420168	7.630195	7.877956	7.861938	7.761439	7.703664	7.763456	7.852338	8.06306	7.786814	7.879008	PS(O-20:0/0:0)	INCHIKEY:ZEPUSHULPSPFJG-RPBOFIJWSA-N	C 26H 54NO 8P	539.4	14.13	0
S-3-oxodecanoyl cysteamine_RT2	6.857706	6.760578	6.677281	6.869732	7.001897	6.929024										7.046328	7.404543		6.526771	6.529996					S-3-oxodecanoyl cysteamine_RT2	HMDB:HMDB59773	C 12H 23NO 2S	245.1	2.08	0
NCGC00178041-02!(2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one_RT9		5.802238	5.661531	6.340888			6.12315	5.778459	5.513593	5.356423		5.813162	8.449759		5.710839		5.522306		6.008281	5.670001	5.094864	4.918482		4.591534	NCGC00178041-02!(2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one_RT9	INCHIKEY:VSJCDPYIMBSOKN-LSDHHAIUSA-N	C 15H 12O 7	304.1	20.73	0.55
(2S)-2'-Methoxykurarinone_RT2		5.198861	6.112481				5.362445		5.103092	6.252486	5.818379	6.174387	5.344233	5.24802	5.422838		5.395481		4.606164		5.197095	6.081279	6.385243	6.137671	(2S)-2'-Methoxykurarinone_RT2	INCHIKEY:KTAQQSUPNZAWEY-OSPHWJPCSA-N	C 27H 32O 6	452.2	16.11	0
14alpha-Hydroxy-4beta-deoxypaxilline_RT2	7.444932	7.242056	7.545832	6.644535	6.308657	7.448454	6.211121	6.373194	6.234896	6.226048		4.925289		5.401417	5.111777	7.525895	7.106176	6.910499	6.53165	6.628011	6.184666	6.419207	5.454745	4.686735	14alpha-Hydroxy-4beta-deoxypaxilline_RT2	HMDB:HMDB40979	C 27H 33NO 4	435.2	13.56	0
(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein	7.152325	6.952624	7.637998	7.520416	7.600691	7.431504	7.208373	7.795547	7.482187	7.846018	7.873117	7.845181	7.687598	7.715205	7.730707	7.392974	7.783061	7.767885	7.69754	7.905719	7.783651	7.614292	7.918639	7.738745	(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein	HMDB:HMDB31070	C 13H 12O 2S	232.1	1.36	0.03
4-Methoxybenzyl O-(2-sulfoglucoside)_RT7					7.734457			8.511104	8.61473	8.648355	7.793319	8.330549		7.592792	8.005519	8.966038	7.661496		7.814577	7.479748	7.764599	8.686119	8.347783	8.157187	4-Methoxybenzyl O-(2-sulfoglucoside)_RT7	HMDB:HMDB34754	C 14H 20O 10S	380.1	14.19	0.09
3-epidihydrotachysterol2 / (5E)-(10S)-10,19-dihydro-3-epivitamin D2 / (5E)-(10S)-10,19-dihydro-3-epiergocalciferol_RT1	7.002787	6.949086	6.918102	6.820071		6.977243	7.073919				6.769548			6.61413	6.598074	6.762292	6.777686		7.168539		6.912817		6.883626		3-epidihydrotachysterol2 / (5E)-(10S)-10,19-dihydro-3-epivitamin D2 / (5E)-(10S)-10,19-dihydro-3-epiergocalciferol_RT1	INCHIKEY:ILYCWAKSDCYMBB-GNSBYEHMSA-N	C 28H 46O	398.4	12.77	0.55
8-Chloroxanthine_RT5	6.969943	7.337229	7.060966	6.899886	7.052087	7.295191	7.060378	6.651142	6.775267	6.795022	6.570255	6.141628	6.86722		6.517125	7.21323	7.428446	7.265155	7.168657	7.251367	7.204768	6.85145	6.786824	6.808824	8-Chloroxanthine_RT5	HMDB:HMDB06039	C 5H 3ClN 4O 2	186	20.83	0
Calendic acid_RT8	8.028241																								Calendic acid_RT8	HMDB:HMDB30962	C 18H 30O 2	278.2	11.89	0.47
27-Norcholestanehexol	7.042897	7.006636	7.378046			6.881173																			27-Norcholestanehexol	HMDB:HMDB02157	C 26H 46O 6	454.3	15.26	0
PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT6		7.309064																							PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT6	INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N	C 27H 45O 12P	592.3	16.24	0.47
Clopenthixol_RT2							6.869527	6.519867	6.845137	6.480368	6.665261								6.828149	6.753625		6.729825	6.472502		Clopenthixol_RT2	CASNO:982-24-1	C 22H 25ClN 2OS	400.1	12.05	0.01
11-cis-Retinol_RT4	6.229418		6.704584	5.12445	5.113945					7.368031	7.224205		7.297461			6.603293	6.820954	6.698968					7.669408		11-cis-Retinol_RT4	HMDB:HMDB06216	C 20H 30O	286.2	15.84	0.2
Pilosanol A					5.257475		7.196725	7.018575		6.655624		7.010903	5.32787	5.112596	6.283559			6.48772	6.790545	7.079003	6.972583	5.907387	6.269264	6.251046	Pilosanol A	INCHIKEY:AXODAJZSINDBPB-WAUBUFGSSA-N	C 29H 32O 10	540.2	8.65	0.04
Sildenafil citrate_RT1	6.339068	5.931846	6.315522	6.003016	6.679429	6.337876		5.56625		4.715568		4.876112	5.36179	5.955464	6.339405	5.616483	6.274622	6.425724	6.409445	6.116557	5.653145				Sildenafil citrate_RT1	INCHIKEY:DEIYFTQMQPDXOT-UHFFFAOYSA-N	C 28H 38N 6O 11S	666.2	10.79	0
Cystophorene_RT11	7.814821															7.799883									Cystophorene_RT11	HMDB:HMDB30944	C 11H 18	150.1	28.6	0.56
N-Tetradecanoyl-DL-homoserine lactone_RT6		6.527157									7.311471	7.316322				8.285257	8.023514				6.896109		7.587968		N-Tetradecanoyl-DL-homoserine lactone_RT6	CASNO:98206-80-5	C 18H 33NO 3	311.2	10.77	0.11
NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate_RT8							6.517404	6.284148											6.611246	6.720128	6.488466	4.240115			NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate_RT8	INCHIKEY:HRTKMOMTMZCGLF-QHHAFSJGSA-N	C 21H 26O 12	470.1	11.57	0
Trimethylsilyl ergosterol_RT1	6.515712		8.408208	6.557672		5.864903	6.473645						6.386638			6.717862	8.788734		8.589837	6.41507	6.573244				Trimethylsilyl ergosterol_RT1	CASNO:2625-45-8	C 31H 52OSi	468.4	10.91	0.22
24:2(5Z,9Z)(11Me,15Me,19Me,23Me)							5.345448	6.579371	4.808565	4.738818	5.767786	4.550004							6.253456	6.380237	6.440041	5.837289	5.395635	5.026384	24:2(5Z,9Z)(11Me,15Me,19Me,23Me)	INCHIKEY:PCJNPOCWIRLPDQ-KQDPFKFSSA-N	C 28H 52O 2	420.4	15.88	0
PS(19:0/0:0)_RT1	6.116939	5.756367	5.934768	5.282694		4.960344		4.856454		5.632161		5.810658	7.202635	7.394006	6.59011				7.355249	6.760866	4.482975		6.224724		PS(19:0/0:0)_RT1	INCHIKEY:QZTQWDNDCFZUCX-PKTZIBPZSA-N	C 25H 50NO 9P	539.3	8.87	0.01
Phosphatidylserine 18:1-22:6_RT2	8.631704	8.981464	9.104523	8.842409	8.980061	8.962173	7.082084	7.492579	6.931136	6.585979	5.74804	6.158892	8.728674	8.67379	8.872508	8.470098	8.427045	8.698716	7.995756	7.828135	8.100594	7.335457	7.358537	7.026504	Phosphatidylserine 18:1-22:6_RT2	INCHIKEY:ZBHJZQBBODCTLM-QRPORDCISA-N	C 46H 76NO 10P	833.5	13.98	0
5-Amino-1-(5-phospho-D-ribosyl)imidazole	6.857716	6.481946	7.195101	7.134988	7.448384	6.580466	7.946936	8.103411	7.348724	8.132348	8.103012	8.552821	7.477398	6.682705	6.76553	6.607306	6.831291	6.372364	6.673797	7.395368	7.475973	8.208893	8.175797	8.675725	5-Amino-1-(5-phospho-D-ribosyl)imidazole	INCHIKEY:PDACUKOKVHBVHJ-ZRTZXPPTSA-N	C 8H 14N 3O 7P	295.1	1.61	0
Chenodeoxycholic acid disulfate_RT2	5.114104			5.101085			6.257542	6.618188	6.250025	6.802298	6.528365	6.750549		5.702758	6.238837		4.677953		6.609709	6.432064	6.736646	6.128642	4.981366		Chenodeoxycholic acid disulfate_RT2	HMDB:HMDB00545	C 24H 40O 10S 2	552.2	9.6	0
10R-HODE_RT10	8.334047	7.455486	8.126671		7.90799	7.808374	8.184054						6.8898		7.873277			8.06235	8.131338	8.143563	8.160667	8.036713	7.142457		10R-HODE_RT10	INCHIKEY:XUDNDTZOWNNWHA-HLGVZOAESA-N	C 18H 32O 3	296.2	11.92	0.14
NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT4					5.241727		6.861627	8.542075	7.287969	6.733562			5.763609	4.992275	5.56438	4.634003	4.595697	5.150462		8.568618	8.510672	6.693938		6.465241	NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT4	INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N	C 19H 28O 12	448.2	7.56	0.03
2,6-Dimethyl-5-heptenal propyleneglycol acetal_RT6								7.71007		6.754986									8.536407		7.135312		7.466165	7.627074	2,6-Dimethyl-5-heptenal propyleneglycol acetal_RT6	HMDB:HMDB32235	C 12H 22O 2	198.2	11	0.2
Tridihexethyl_RT1	6.217319	6.177439	6.093369	5.872468	6.211883	5.881559	6.013174	6.21012	5.942547	6.253688	5.897837	6.29433	5.939075	5.841079	5.611376	5.613041	6.076711	5.799056	6.820661	6.260383	6.458661	5.601621	6.01863	5.629711	Tridihexethyl_RT1	HMDB:HMDB14648	C 21H 36NO	318.3	10.76	0.01
12-oxo-dodecanoic acid_RT2														9.34507											12-oxo-dodecanoic acid_RT2	INCHIKEY:KGEACANGAYABKT-UHFFFAOYSA-N	C 12H 22O 3	214.2	3.78	0.47
6,8-Diethyl-4-methyl-3E,5E,7E,9E-dodecatetraene_RT3	6.381854		7.52609											6.274186		6.548451									6,8-Diethyl-4-methyl-3E,5E,7E,9E-dodecatetraene_RT3	INCHIKEY:YHCDUBINXCMNBC-AZJPFMHZSA-N	C 17H 28	232.2	15.26	0.21
Artonol E_RT6						5.48459	8.012203	8.116657	7.582467	8.213913	8.133924	8.213551							7.867157	7.882756	7.73056	7.642403	7.48914	7.761758	Artonol E_RT6	HMDB:HMDB30490	C 26H 24O 7	448.2	15.87	0
Goyaglycoside c_RT2	6.847754	6.531729	5.30465	6.753849	5.726934	5.670396	6.242482	6.374519	5.081117	5.437337		5.702127		6.688519	6.577219	6.322827	5.771418	6.417216	5.702179	6.689849	6.537174	6.360508	6.773195	6.146575	Goyaglycoside c_RT2	HMDB:HMDB38349	C 38H 62O 9	662.4	20.47	0.57
PS(19:0/0:0)_RT2				7.490385			7.273022	7.080066			6.672185	6.429631					7.106135				6.811574	6.870613	6.842905	6.480084	PS(19:0/0:0)_RT2	INCHIKEY:QZTQWDNDCFZUCX-PKTZIBPZSA-N	C 25H 50NO 9P	539.3	13.28	0.48
Kuwanon Q_RT2							6.109272	6.318123		6.552709		6.468865							6.73532	6.334161	6.338122	6.118432	5.992713	5.974032	Kuwanon Q_RT2	HMDB:HMDB30113	C 40H 38O 9	662.3	10.78	0
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT6			7.528031																						5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT6	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	23.49	0.47
Triamcinolone, 3,20-bisethoxime	5.000788	5.222402	4.512182		5.744087	6.031276									4.231493	6.625273	6.615139	5.803121		6.380709	5.678576				Triamcinolone, 3,20-bisethoxime	CASNO:1047647-88-0	C 25H 37FN 2O 6	480.3	14.28	0
Racecadotril (Acetorphan)_RT2		5.06416									8.518554	4.57151								4.402726					Racecadotril (Acetorphan)_RT2	INCHIKEY:ODUOJXZPIYUATO-UHFFFAOYSA-N	C 21H 23NO 4S	385.1	4.08	0.34
Docosanediol-1,14-disulfate	6.558854	7.210496	7.390543	6.45184	7.283002	6.740958	6.174172		6.099844		5.122257	5.430434	6.735382	7.07007	7.013059	7.642907	7.110861	6.940204	6.589499	4.368958	4.780407		6.955307		Docosanediol-1,14-disulfate	INCHIKEY:UUCGHXFCAGWVSX-UHFFFAOYSA-N	C 22H 46O 8S 2	502.3	10.08	0.01
Oxypertine_RT1	7.217531	7.127812	7.195044	7.134218	7.144951	6.984463	6.87809	6.854033	6.744174	6.880716	6.739909	6.82143	6.352787	6.995592	7.154849	7.15401	7.208504	7.188962	7.047807	7.141994	7.069638	7.1298	7.07325	6.854783	Oxypertine_RT1	CASNO:153-87-7	C 23H 29N 3O 2	379.2	11.23	0.05
Ethyl aconitate_RT10	7.549246	7.288677	7.2345	7.406643	7.592163	7.351897	6.403659	6.716675	6.784126	6.292088	6.031584	5.389858	6.480284	7.186052	7.213934	7.628609	7.243807	7.391509	6.912244	7.182439	6.985452	6.631222	6.876365	6.412363	Ethyl aconitate_RT10	HMDB:HMDB40275	C 8H 10O 6	202	20.88	0
Isobavachromene_RT4	7.025659	6.807422	4.514387	5.763827	7.473886	7.268373	7.16274	7.585958		7.369893	8.019687	7.449386	5.577163	7.358881	7.442208	7.426918	7.096115	4.409057	7.87538		7.307885	7.810724	7.329321	7.428426	Isobavachromene_RT4	INCHIKEY:IQHPDUUSMBMDGN-WEVVVXLNSA-N	C 20H 18O 4	322.1	12.08	0.8
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine		5.112282	4.935784	5.324123	6.769793		6.075269	5.271827	6.311456	5.683362		5.57995				5.507437						5.522519	5.435696		3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine	HMDB:HMDB60752	C 16H 21N 5O 10	443.1	1.22	0.12
Syringic acid_RT2							6.684721	5.773332	5.326963	6.94239	5.89632	5.975085								5.539062		4.90203	5.35321	5.92046	Syringic acid_RT2	CASNO:530-57-4	C 9H 10O 5	198.1	2.22	0
Isoetin 7-glucoside-2'-(4''-acetylxyloside)_RT2										8.452022															Isoetin 7-glucoside-2'-(4''-acetylxyloside)_RT2	INCHIKEY:GBYRRWUDRLYBIP-KGMWLYOYSA-N	C 28H 30O 17	638.1	16.16	0.47
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT9							8.08543																		3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT9	INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N	C 13H 20	176.2	24.56	0.47
Citbismine A_RT2	6.115841	6.487082	6.36307	6.16151	6.397499	6.532407	6.311253	6.344069	6.485966	6.515194	6.551533	6.44047	6.082211	6.428295	6.542103	6.504021	6.491577	6.712761	6.83255	6.213167	6.433762	5.322176	6.326415	6.48038	Citbismine A_RT2	HMDB:HMDB41086	C 35H 32N 2O 10	640.2	10.57	0.49
PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	5.698074		6.334972	4.820448	6.469144	6.008989							6.821733	7.219153	7.005373	6.633784	6.017315	5.921932					5.382888		PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:CTRNSVCYDUIICT-FFLBNGNKSA-N	C 43H 73O 10P	780.5	13.45	0
PI(12:0/0:0)_RT1							7.609704	6.454382	6.92509	6.531141			6.759283									6.166712			PI(12:0/0:0)_RT1	INCHIKEY:XRLCEWWZNPSDGB-KVXKCFFCSA-N	C 21H 41O 12P	516.2	2.52	0.01
1,13-Tetradecadien-3-one_RT9																7.942519									1,13-Tetradecadien-3-one_RT9	INCHIKEY:XTFWXOWQURZTRR-UHFFFAOYSA-N	C 14H 26O	210.2	27.35	0.47
Hydroxyvalerylcarnitine_RT5	7.519923	7.725664					7.994834									7.286876	7.783073				7.909702		7.473581		Hydroxyvalerylcarnitine_RT5	HMDB:HMDB13132	C 12H 25NO 5	263.2	15.72	0.61
MLS000563027-01!					4.801377		6.300814	5.946571	6.183625	6.295413	6.450294	6.601049				5.455701	5.084311			5.774708	6.578189	6.418979	6.422819	6.358139	MLS000563027-01!	INCHIKEY:YWJXCIXBAKGUKZ-KRGNRWPNSA-N	C 14H 16O 9	328.1	1.07	0
5b-Cyprinol sulfate	6.656239	7.354133	7.557845	7.233549	6.789118	6.751887	7.135131	6.774016	7.149385	4.745025		5.119438	5.611827	6.467259	7.211446	7.126	7.563779	7.535954	7.466503	7.207988	7.463412	7.049869	7.096051	5.204402	5b-Cyprinol sulfate	HMDB:HMDB06888	C 27H 48O 8S	532.3	7.51	0
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT7	7.266046	7.282237	7.150925	7.08467	7.020232			4.48667		7.418526				7.177216	7.179962	7.189587	7.538673	7.541505	7.390232	7.426457	7.307142	7.29553	7.04749	4.696532	1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT7	HMDB:HMDB29704	C 16H 24O	232.2	25.23	0.06
Cer 32:4_RT2			6.881987										6.51329												Cer 32:4_RT2	INCHIKEY:GUALLSYTWNFLLB-IJVOJREHNA-N	C 32H 57NO 3	503.4	13.55	0.53
12S,13R-EpOME_RT17	4.882376	4.756255	5.209918	6.17327			5.884657	6.81565	7.282292	6.158115	5.136596	5.616411		4.662982	4.52734	6.032426	6.012198	5.577226	5.507544	5.507341	5.864805	6.290723	5.852375	6.331656	12S,13R-EpOME_RT17	INCHIKEY:CCPPLLJZDQAOHD-GJGKEFFFSA-N	C 18H 32O 3	296.2	20.83	0
Doxazosin_RT3												7.028236													Doxazosin_RT3	CASNO:74191-85-8	C 23H 25N 5O 5	451.2	6.97	0.47
Thr-Lys-Lys_RT4	6.291837			5.819211	6.125173	4.907304	6.504275	6.846193	6.823176		6.641534	6.864379	6.651629	6.43526		4.944915	6.659296	6.693489		6.752136	7.06085		7.304037		Thr-Lys-Lys_RT4	INCHIKEY:MGJLBZFUXUGMML-UHFFFAOYSA-N	C 16H 33N 5O 5	375.2	16.12	0.77
L-Targinine_RT1											8.448258	7.837321													L-Targinine_RT1	HMDB:HMDB29416	C 7H 16N 4O 2	188.1	2.16	0.08
N-Acetyl-S-farnesyl-L-cysteine_RT2															6.890897				6.66785		6.675206				N-Acetyl-S-farnesyl-L-cysteine_RT2	CASNO:135304-07-3	C 20H 33NO 3S	367.2	6.48	0.23
Isoavocadienofuran_RT7				7.669817																8.031468		7.966689			Isoavocadienofuran_RT7	HMDB:HMDB30927	C 17H 26O	246.2	23.93	0.63
(20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid_RT3		6.548426				7.124898								6.345017	6.424238	7.375597									(20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid_RT3	INCHIKEY:PHWBNSIZNJXWFB-IYKZYEQMSA-N	C 24H 36O 3	372.3	14.18	0.67
13-octadecynoic acid_RT9						8.226654																			13-octadecynoic acid_RT9	INCHIKEY:MGIJBVDAWHPXLV-UHFFFAOYSA-N	C 18H 32O 2	280.2	14.28	0.47
Nb-Arachidoyltryptamine_RT13							7.569559	8.704415	7.531458	7.797225	7.296477	7.707839	6.303019	6.243388	5.096553				8.741353	8.338548	8.608647	8.187608	7.793499	7.778053	Nb-Arachidoyltryptamine_RT13	HMDB:HMDB40817	C 30H 50N 2O	454.4	18.16	0
NCGC00160190-01!HELIOCURASSAVICINE N-OXYDE_RT2	7.205805	6.956294	7.176346	7.355653	7.258753	6.972879				4.740314		5.084628	6.746894		7.032273	7.148485	6.437751	7.151177	6.577914	6.023208	6.387516	6.274579			NCGC00160190-01!HELIOCURASSAVICINE N-OXYDE_RT2	INCHIKEY:DLNWZIVYKQXLTN-PWOPNMPTSA-N	C 15H 27NO 5	301.2	9.25	0
Veratramine		5.969772	4.995225					4.619866	5.034021	5.102853		5.32903	6.678596		5.823009	6.696264	6.149294	6.904191				4.82007		4.742779	Veratramine	INCHIKEY:MALFODICFSIXPO-KFKQDBFTSA-N	C 27H 39NO 2	409.3	16.07	0
Carmaphycin B_RT1							5.109877		6.653684	5.982969	6.236907	5.933535	6.901801	6.505176			5.508785		6.610821	6.979178	6.900371	5.188334	6.871099	6.305727	Carmaphycin B_RT1	INCHIKEY:ODAZGDXFSFEAAA-JJPBMRITSA-N	C 25H 45N 3O 7S	531.3	8.34	0.01
DGTS 34:10							6.559926													6.433044	6.49964	6.984774	4.614771		DGTS 34:10	INCHIKEY:ISBKUKNBBHLQLL-PCMLNDFASA-N	C 44H 65NO 7	719.5	14.99	0.24
.alpha.-Methyl cinnamic acid_RT5		8.979412	9.03466		9.040005	8.854575									8.981969										.alpha.-Methyl cinnamic acid_RT5	CASNO:1199-77-5	C 10H 10O 2	162.1	22.64	0.1
Pentaporphyrin I_RT5								6.768733			6.25856									6.219765					Pentaporphyrin I_RT5	HMDB:HMDB00839	C 20H 14N 4	310.1	14.5	0.6
3-Polyprenyl-4,5-dihydroxybenzoate	7.047558	7.167211	6.994707	7.574279	7.345074	6.950925	7.343122	6.795067	7.14337	6.88345	6.82137	6.437546	6.950956	7.032385	7.062785	7.433647	7.438204	7.343924	7.326986	6.308979	6.917724	7.183529	7.163447	6.695044	3-Polyprenyl-4,5-dihydroxybenzoate	HMDB:HMDB60380	C 17H 22O 4	290.2	1.17	0.12
PC 26:5_RT2			4.468727															6.422649							PC 26:5_RT2	INCHIKEY:IOEDPZNNSNBKJJ-BKABPRLNNA-N	C 34H 58NO 8P	639.4	11.67	0.49
Pelargonidin 3-p-coumarylglucoside_RT5			8.484811						7.54469	7.435822	6.752538	6.90693									7.412679				Pelargonidin 3-p-coumarylglucoside_RT5	INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O	C 30H 27O 12	579.2	14.71	0.55
PA 26:5	6.918923	6.79989	6.923614	6.594847	7.01415	6.812189	7.127757	7.216221	7.17481	7.341	7.204469	7.259369		6.883532	6.662178	6.889765	6.970341	7.052598	7.008533	6.817664	6.970762	7.189989	6.927764	7.128324	PA 26:5	INCHIKEY:NCNMEGRWLUWPOX-SSNXRVKKNA-N	C 29H 47O 8P	554.3	13.48	0
NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid			5.107082			5.817093	7.062617	6.819531	6.799899	6.858927	7.612983	7.384885		4.227114		5.84458	6.980163	6.957237	5.761839	6.461256	6.474058	6.944281	7.163095	7.357108	NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid	INCHIKEY:FCYKAQOGGFGCMD-UHFFFAOYSA-N	C 14H 12O 8	308.1	1.27	0
Sphingofungin F_RT8	7.720433		8.164415		7.778615	7.723527	7.710329	7.904953			7.405976		6.960603	7.032619	7.761455	8.116698	7.824075		8.012851			7.626922		7.552359	Sphingofungin F_RT8	INCHIKEY:KEACSJIKRANUJC-NZBAJYJFSA-N	C 21H 39NO 6	401.3	15.51	0.93
(3xi,6xi)-Cyclo(alanylvalyl)_RT1	6.485879	6.618696	6.511309	5.988566	7.287155	7.181873	6.326176	5.924878			7.726175	7.429712	6.832254	7.164899	6.821071			6.862217	7.405794	6.875404	6.754916	7.111356	4.909235	6.009871	(3xi,6xi)-Cyclo(alanylvalyl)_RT1	HMDB:HMDB33926	C 8H 14N 2O 2	170.1	3.09	0.32
DGTS 31:5_RT4									5.83415												6.590509		6.068286		DGTS 31:5_RT4	INCHIKEY:IFOUSTADIYSYRG-CCLLUIIGSA-N	C 41H 69NO 7	687.5	15.44	0.6
14-hydroxyclarithromycin		6.327169										7.618592									4.990629				14-hydroxyclarithromycin	HMDB:HMDB61019	C 38H 69NO 14	763.5	16.15	0.57
Deutzioside pentaacetate																				6.717659	6.775104		7.181087		Deutzioside pentaacetate	INCHIKEY:CZTGVICQDJFDKK-OIQLKJBESA-N	C 25H 32O 14	556.2	7.44	0.33
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)_RT2	6.94054	6.493484	6.60192	7.071678	6.981739	6.516647	7.247199	6.817802	7.255177	7.263793	7.075422	6.671858	6.717607	6.996502	7.538151	6.73168	6.807551	6.757836	7.235255	7.285569	6.992611	6.38192	6.712677	6.580503	17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)_RT2	INCHIKEY:VRMSCBRLZUCJBX-QXYWQCSFSA-M	C 24H 31O 11S	527.2	6.25	0.08
Mollicellin B_RT5	7.960976	7.570316	7.617202	7.79837	7.277864											8.592881		7.970246							Mollicellin B_RT5	HMDB:HMDB33340	C 21H 18O 7	382.1	13.21	0.01
NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol_RT4	7.116148	6.634111	6.632963	7.011917	6.88796	6.577923	6.418963	6.46529	6.82716	6.631079	6.824643	6.258013	6.351259	7.1994	6.667909	6.834862	7.241854	6.728993	7.153498	6.65467	7.01334	6.894383	6.393658	6.741289	NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol_RT4	INCHIKEY:ZSTCCLUBWBHJMP-UHFFFAOYSA-N	C 12H 18O 5	242.1	12.23	0.61
Isoamyl salicylate_RT3									6.846972					7.82765			7.928916	7.841842							Isoamyl salicylate_RT3	HMDB:HMDB40225	C 12H 16O 3	208.1	7.51	0.1
Hexylresorcinol_RT5	7.81878									8.678185			7.670043												Hexylresorcinol_RT5	HMDB:HMDB32567	C 12H 18O 2	194.1	10.89	0.57
Kamahine C_RT2	7.233218					7.243656	7.663142		7.808373	7.608473	7.126055	7.252896				7.892354	7.344207	7.760921	7.811408	7.345541	7.380703	7.357961	7.309945		Kamahine C_RT2	HMDB:HMDB38935	C 14H 20O 5	268.1	15.68	0.03
Cannabinol_RT1			5.57523					7.39075			5.68433	6.190763								6.847741	5.942896	4.258178	6.194291	5.797528	Cannabinol_RT1	CASNO:521-35-7	C 21H 26O 2	310.2	12.72	0.33
NCGC00385244-01!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one_RT3	6.842605			6.564326						7.280927	4.829323	6.966989					7.081919		6.675473	6.878295					NCGC00385244-01!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one_RT3	INCHIKEY:AVGVCMDFODSDCK-ODWZBEOQSA-N	C 25H 33NO 3	395.2	16.42	0.3
1-monohexadecanoylglycerol_RT8																		7.20737							1-monohexadecanoylglycerol_RT8	INCHIKEY:QHZLMUACJMDIAE-GOSISDBHSA-N	C 19H 38O 4	330.3	17.1	0.47
PA 43:5_RT3		6.076766			6.434919													4.75795							PA 43:5_RT3	INCHIKEY:GBBXJRWBFIYNRD-RDNPDLPCNA-N	C 46H 81O 8P	792.6	18.19	0.59
N-.alpha.-(tert-Butoxycarbonyl)-L-Glutamic acid_RT3	6.137524			4.816015	5.360167								5.091909	5.993537	6.421597		6.933934	4.964052	4.676626	6.091511	5.062589	4.246876	7.171983		N-.alpha.-(tert-Butoxycarbonyl)-L-Glutamic acid_RT3	CASNO:2419-94-5	C 10H 17NO 6	247.1	10.71	0.34
Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT1							7.381334											7.894631	7.066608			7.813889			Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT1	HMDB:HMDB40336	C 9H 19NS 2	205.1	1.14	0.7
5,6-Dimethoxysterigmatocystin_RT2	6.667922	6.137577	6.761166	6.977746	6.778813	7.114844	6.954019	6.687803	6.660862	7.10552	7.32623	7.427444	5.796566	6.37964	7.075241	6.216779	5.833021	5.443128	6.576673	6.28926	5.056801	6.724352	6.574405	6.867484	5,6-Dimethoxysterigmatocystin_RT2	HMDB:HMDB30592	C 20H 16O 8	384.1	3.08	0.01
(+)-Tephropurpurin_RT3	8.084301	8.061448	7.884855	7.788765	7.354451	8.093756	7.805737	7.872487	7.944213	7.21212	7.833826	7.670089	7.970008	7.912146	7.784942	7.931321	8.058358	7.979041	7.968087	8.003115	7.604651	7.924012	7.83181	7.699413	(+)-Tephropurpurin_RT3	INCHIKEY:BICKLHZENLKHGI-LXEULODHSA-N	C 24H 24O 7	424.2	10.02	0.27
CerP 34:2_RT3	6.658819	6.705411	6.662404	6.234518	5.666131	6.658344	6.248227	7.190042		6.520514	6.338954	6.660501	6.308965		6.234739	6.761886			6.303119	6.724073	6.774521	6.324847	6.098008	6.16787	CerP 34:2_RT3	INCHIKEY:LLVBXGFGISMVQA-DANNDUMSSA-N	C 34H 66NO 6P	615.5	13.35	0.46
MLS001146633-01!_RT2	5.53023	4.758206	6.140107	4.830589	5.417233		6.445184	6.099015	6.20975	5.754657	6.634739	6.236091	5.708285		6.714814		5.591452	6.101696		6.763358	5.880282	6.051705	6.202592	5.988715	MLS001146633-01!_RT2	INCHIKEY:NLCSAWDCXBHPNW-ISIQUDIPSA-N	C 23H 25N 3O 4S	439.2	7.9	0.36
12S-acetoxy-punaglandin 2_RT2			6.998916			6.939203			7.254053		7.320293			7.056057	7.260922		6.598615	6.781694				6.841134			12S-acetoxy-punaglandin 2_RT2	INCHIKEY:QCXWMBWSNWERAP-OSOZVZRNSA-N	C 29H 41ClO 11	600.2	9.53	0.85
2-Phenyl-4-pentenal_RT7		9.143897	9.211903		9.202493	8.997798									9.137754							9.387866			2-Phenyl-4-pentenal_RT7	HMDB:HMDB35207	C 11H 12O	160.1	22.5	0.34
Suxibuzone_RT1	7.725818		7.926064	7.583848	7.72331	7.582239			7.345186	8.006297	7.469148		7.616827	7.869754	7.588679						7.537068		7.525301	7.370639	Suxibuzone_RT1	HMDB:HMDB42019	C 24H 26N 2O 6	438.2	9.35	0.09
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT3	7.492611	7.227382	6.608523	8.097917	7.302112	7.066329	8.127284	8.245869	7.796774	7.606727	7.633382	7.909411	6.985424	6.925615	6.607306	7.410264	8.605278	7.509751	8.251842	7.744216	8.031646	8.195904	8.135674	7.182401	3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT3	HMDB:HMDB37295	C 8H 18OS 2	194.1	20.74	0.03
alpha-hydroxy lauric acid_RT6							4.975117	5.270639		5.05959	5.808277	6.098342							6.238159	6.075675	5.188901	6.21096	5.246684	5.620453	alpha-hydroxy lauric acid_RT6	INCHIKEY:YDZIJQXINJLRLL-UHFFFAOYSA-N	C 12H 24O 3	216.2	15.59	0
Succinamide_RT6			4.911002	6.770668			6.810281	6.804774	6.142677	6.971014	7.82505	6.231432	6.834388			7.734139	5.366645	6.458824	8.018185	6.931001	6.637697	7.83467	6.947238	6.705358	Succinamide_RT6	CASNO:110-14-5	C 4H 8N 2O 2	116.1	17.35	0.02
Haloperidol	7.070198	6.830999	6.922132	7.068501	7.137711	7.059204	6.828782	5.951339	6.530555	6.627058		5.704935	6.652402	6.395984	7.877819	6.777249	6.771247	6.730883	6.610603	6.067132	6.514003	6.340919	5.921181		Haloperidol	CASNO:52-86-8	C 21H 23ClFNO 2	375.1	1.15	0.02
PE 26:6_RT1										6.84161	6.855202	6.679887							6.607671					6.495846	PE 26:6_RT1	INCHIKEY:JMIUQVSZORENFY-XLGFYGHWNA-N	C 31H 50NO 8P	595.3	12.89	0
PC(18:1(9Z)/16:1(9Z))_RT1																			7.499325						PC(18:1(9Z)/16:1(9Z))_RT1	HMDB:HMDB08101	C 42H 80NO 8P	757.6	11.06	0.47
2Z,13Z-Octadecadienyl acetate_RT4										7.216379				6.283774		7.043508									2Z,13Z-Octadecadienyl acetate_RT4	INCHIKEY:NWRSOYAGXTXEMK-BIGDMAPISA-N	C 20H 36O 2	308.3	15.61	0.61
CerP 30:0							7.138705	7.249138	6.514938	7.022069		4.557982	7.286653	6.584021	6.43716		7.62233	6.684932	6.258014	7.370322	7.004042	6.129892	6.430476	6.552199	CerP 30:0	INCHIKEY:LYSHUFFDQXSDAD-URLMMPGGSA-N	C 30H 62NO 6P	563.4	15.19	0
PS(18:0/22:4(7Z,10Z,13Z,16Z))	6.765363	6.825183												5.902572	6.486597				6.370944						PS(18:0/22:4(7Z,10Z,13Z,16Z))	INCHIKEY:UZBGQAUYCOMBMI-FBAMSMPZSA-N	C 46H 82NO 10P	839.6	15.23	0.08
1-Isothiocyanato-8-(methylthio)octane_RT1	7.27291	7.317451	7.228993	7.263429	7.418245	7.096396	7.220833	7.143538	7.252898	7.201703	6.979302	6.954423	6.737499	7.01013	7.138148	7.190257	7.164596	7.254901	7.646089	7.116059	7.062842	7.09534	6.80541	6.628636	1-Isothiocyanato-8-(methylthio)octane_RT1	HMDB:HMDB38447	C 10H 19NS 2	217.1	1.01	0.06
Retapamulin_RT3														6.603346									6.629842		Retapamulin_RT3	INCHIKEY:STZYTFJPGGDRJD-FAJFTSBPSA-N	C 30H 47NO 4S	517.3	11.01	0.56
Nopaline		6.406044		7.242567	5.088653	6.479196							7.225587	7.190758	7.458086	5.645391	5.925588	6.404398	5.55136	4.965218		4.662878			Nopaline	INCHIKEY:LMKYZBGVKHTLTN-UHFFFAOYSA-N	C 11H 20N 4O 6	304.1	1.08	0
lysoDGTS 26:7_RT1																		6.697419				6.313654			lysoDGTS 26:7_RT1	INCHIKEY:MDLYRACIKSYCDC-WRMISEQNNA-N	C 36H 57NO 6	599.4	13.59	0.53
2-(2-Methylpropoxy)naphthalene	7.502512	7.506521	5.305262	7.44737	7.999644	7.875154	7.205251	7.67767	7.047334	7.561945	7.837895	7.889877	7.235332	5.698853	7.89709	7.619431	7.474856	7.627895	7.820995	7.634329	7.770771	7.740476	7.489816	7.796897	2-(2-Methylpropoxy)naphthalene	HMDB:HMDB35076	C 14H 16O	200.1	10.95	0.36
Gln-Thr		6.344244	6.830238		6.643497		6.02337	6.158037	5.845068		5.144274		7.494332	7.120854	7.262299	6.669613		7.37254		6.818852	6.283947	6.648543	5.381009		Gln-Thr	INCHIKEY:HHSJMSCOLJVTCX-UHFFFAOYSA-N	C 9H 17N 3O 5	247.1	1.2	0.13
Linezolid_RT3																	7.404017								Linezolid_RT3	CASNO:165800-03-3	C 16H 20FN 3O 4	337.1	10.73	0.47
Cluster of Moringyne	8.107642	8.333035	8.020564	8.775613	8.624948	8.774247	8.121221	7.996632	8.027221	8.863061	7.83969	7.794064	7.696076	8.642707	8.165917	8.980279	8.71469	8.940065	8.355883	8.36383	7.916141	8.085119	7.94346	7.398178	Cluster of Moringyne	HMDB:HMDB31724	C 15H 20O 7	312.1	1.2	0.02
Moringyne	8.105236	8.332579	8.020564	8.77398	8.622005	8.773597	8.116131	7.995976	8.023683	8.861567	7.837941	7.789664	7.696076	8.642707	8.163023	8.979755	8.713104	8.939625	8.348978	8.363144	7.915524	8.082513	7.943006	7.398178	Moringyne	HMDB:HMDB31724	C 15H 20O 7	312.1	1.2	0.02
Sideroxylin_RT1	5.850018	5.35465		6.349773	6.454444	5.948912	6.187607	5.175283	5.936396	6.398974	5.443883	5.797519			5.988202	6.061231	6.276468	5.946689	6.553777	5.561509	5.067912	5.862094	4.962945		Sideroxylin_RT1	INCHIKEY:QJSQOGJCHBXLAH-UHFFFAOYSA-N	C 18H 16O 5	312.1	1.09	0.16
Dictyoquinazol A_RT1	7.60048	7.847677	7.480731	7.852317	8.032899	7.996398	7.447918	7.17693	7.509171	7.291685	6.803961	6.833643	7.002469	7.416917	7.588377	8.038201	8.026642	7.944241	7.755575	7.717888	7.367915	7.256918	6.832509	5.79996	Dictyoquinazol A_RT1	HMDB:HMDB40435	C 17H 16N 2O 4	312.1	1.2	0
Dictyoquinazol A_RT2	7.94233	8.160326	7.87273	8.323985	8.39772	8.266264	8.017392	7.892275	7.870232	7.951731	7.7958	7.738733	7.597815	7.892708	7.99944	8.587391	8.61301	8.53317	8.2283	8.251699	7.77119	8.012587	7.770823	7.387083	Dictyoquinazol A_RT2	HMDB:HMDB40435	C 17H 16N 2O 4	312.1	1.21	0
Pregnanetriolone_RT7																7.866914									Pregnanetriolone_RT7	HMDB:HMDB41997	C 21H 34O 4	350.2	14.39	0.47
Liquiritic acid_RT7																	6.581095								Liquiritic acid_RT7	HMDB:HMDB35788	C 30H 46O 4	470.3	16.7	0.47
Calabricoside B	5.758193	6.147803	6.190188	5.203014	6.198769	6.33163		5.552068		5.404994		5.972118	5.065223	6.52897	6.339232	5.389032	6.560833	6.634042	5.035729	6.076799	6.592628		5.770005	5.429206	Calabricoside B	INCHIKEY:BHZKXYVGAILXRA-YPZKNUKGSA-N	C 41H 44O 23	904.2	10.73	0.27
PS(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))	7.50134	7.789217		7.613811	7.735999	7.779022							7.264903	7.604329	7.440531	7.565636	7.451582	7.660178	7.057021	6.782251	7.089687	6.749928			PS(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))	INCHIKEY:HYSJVOJQELGYMR-FXDZXMKYSA-N	C 44H 76NO 10P	809.5	14	0
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]_RT4	7.545301	7.272569	7.344063	7.324348	7.330461	6.742439	7.835617	7.849075	7.664952	7.826832	7.398786	7.683353	7.40385	7.16183	7.45773	7.364417	7.276677	7.629409	7.724928	7.750986	7.672127	7.769446	7.761986	7.842994	Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]_RT4	HMDB:HMDB39907	C 40H 40O 23	888.2	14.85	0
Sulfoglycolithocholic acid_RT2	8.459615	8.514168	8.630386	8.371029	8.400101	8.304873	8.607761	8.608753	8.493977	8.7085	8.38147	8.546645	8.224642	8.363726		8.498913	8.629858	8.581118	8.648697	8.688215	8.344411	8.618094	8.566145	8.525474	Sulfoglycolithocholic acid_RT2	INCHIKEY:FHXBAFXQVZOILS-OETIFKLTSA-N	C 26H 43NO 7S	513.3	16.02	0.01
MG(0:0/20:3(8Z,11Z,14Z)/0:0)_RT6	8.065271		8.156783				8.129444	8.514529	8.169444	8.114445	7.677725	8.230192				8.154994		8.151253		8.192749		8.381087	8.340471	8.007595	MG(0:0/20:3(8Z,11Z,14Z)/0:0)_RT6	HMDB:HMDB11547	C 23H 40O 4	380.3	17.52	0.01
Mirin							6.2581	5.997005	5.486939	7.094923	6.711509	6.423504	5.640175						5.871563	6.295606	5.956986	6.426158	6.015082	6.422245	Mirin	CASNO:299953-00-7	C 10H 8N 2O 2S	220	1.23	0
Cedryl acetate_RT2		6.56777		6.780513	7.354507											7.322251									Cedryl acetate_RT2	HMDB:HMDB35910	C 17H 28O 2	264.2	8.53	0.25
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT2	8.587254		9.076155		8.711857	8.492733	9.120121	9.250813	9.193354	9.282139	8.746691	8.95956	8.862223	8.76762	8.689848	9.130269	9.000274	8.693908		9.281242	9.287798	8.986176	8.953756	9.00083	MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT2	HMDB:HMDB11550	C 23H 36O 4	376.3	15.81	0.21
Mesquitol_RT2		7.934572	8.156321	7.748118	7.386825	7.183722	7.396299	7.584251	7.454107	7.713113		7.114311	7.321243	8.295052	8.028823	6.967054	7.602577	7.790797	7.059371		6.828529	7.841367	7.277275		Mesquitol_RT2	INCHIKEY:TXULLYMENMRLHL-GXTWGEPZSA-N	C 15H 14O 6	290.1	2.74	0.39
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol_RT5	6.708905		6.966427			6.536831	8.657871	8.683873		8.670013	8.13683		8.356449	6.511923	7.52179	7.394875	6.776715	7.226068	8.83261	8.893279	8.767981	8.829595	8.651981	8.605902	1-Cyclopropyl-4-methyl-1,3-cyclohexanediol_RT5	HMDB:HMDB36992	C 10H 18O 2	170.1	10.92	0.01
4,4'-Dimethoxy-2'-hydroxychalcone_RT4								7.271123										7.442054	7.526578	7.604276	7.184828			6.93231	4,4'-Dimethoxy-2'-hydroxychalcone_RT4	CASNO:2198-19-8	C 17H 16O 4	284.1	11.82	0.01
1-Hydroxy-Benzotriazol_RT5																								8.996467	1-Hydroxy-Benzotriazol_RT5	INCHIKEY:ASOKPJOREAFHNY-UHFFFAOYSA-N	C 6H 5N 3O	135	17.57	0.47
KT 5720_RT3	4.292134	5.595964	4.774878		6.966567	7.250752				7.108246		6.591549		6.718579	7.048899	6.697877	6.306391	4.388391	7.177743				6.837431		KT 5720_RT3	CASNO:108068-98-0	C 32H 31N 3O 5	537.2	11.19	0.64
3-Methyl-5-propyl-2-cyclohexen-1-one_RT1				9.101488					9.120404		9.005465	9.127404				9.163437	9.36617	9.268187			9.446072		9.249266	9.169682	3-Methyl-5-propyl-2-cyclohexen-1-one_RT1	HMDB:HMDB31854	C 10H 16O	152.1	3.79	0.14
Sucrose monopalmitate_RT2		4.793027					7.141174	8.171824		6.949968	6.8191	6.739923	7.70873		7.010646					7.737812	7.911485	6.403845	7.263269	6.607971	Sucrose monopalmitate_RT2	HMDB:HMDB39579	C 28H 54O 13	598.4	13.99	0.04
Dulciol C_RT1							6.369982	7.067785	6.368045	6.26096	6.73586	6.888389					4.532083		6.691038	6.762625	6.805401	6.475082	6.80867	5.502203	Dulciol C_RT1	HMDB:HMDB29991	C 28H 34O 7	482.2	6.84	0
4-Methoxybenzyl propanoate_RT9	9.16901			9.273339		9.124977																			4-Methoxybenzyl propanoate_RT9	HMDB:HMDB34990	C 11H 14O 3	194.1	12.45	0.09
6E,11Z-hexadecadien-1-ol_RT9					7.641166	7.239745	7.616513	7.657571	7.481257	7.782962	7.286842	7.340131	6.877043	7.684036				7.979856					7.727701	7.467021	6E,11Z-hexadecadien-1-ol_RT9	INCHIKEY:WMRACIRVMYLKCN-GWZUCBFCSA-N	C 16H 30O	238.2	26.03	0.14
PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	6.913193	7.126598	7.011738	7.076838	6.941146	7.091512							6.820794	6.979373	7.161261	6.581428	6.493585	6.806948	5.713487	6.090786	6.01479				PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:NVXGQVRJRSRPBJ-LNZANBHBSA-N	C 47H 78NO 10P	847.5	14.31	0
N-oleoyl GABA	6.505003	6.236639	6.236095	5.507383	5.332606	6.163968	6.328847	5.2914	6.945448	4.742826			6.719565		6.517102	6.796785	6.653418	6.750724	4.929925	5.212194	6.410047	6.226658	5.406457		N-oleoyl GABA	INCHIKEY:NFYDTZXYPVTQHJ-KTKRTIGZSA-N	C 22H 41NO 3	367.3	11.04	0.04
Neoabietadiene_RT2			4.497332				6.206427	6.695139	5.345767	5.339057	6.338003	5.724348		4.235945					6.590332	6.800751	6.860367		6.936358	7.473043	Neoabietadiene_RT2	INCHIKEY:MRRHSEMHYVQUFK-CMKODMSKSA-N	C 20H 32	272.3	14.44	0
Flurbiprofen glucuronide	7.085836	7.265619	7.232798	7.136003	6.984904	6.840592	7.425883	7.259054	7.26064	7.18175	7.22482	7.252919	6.549706	6.729302	7.035135	6.965758	6.687861	6.673201	6.922377	6.802706	6.521334	6.987701	6.983582	6.959499	Flurbiprofen glucuronide	HMDB:HMDB60918	C 21H 21FO 8	420.1	6.1	0
(+/-) 5-iPF2alpha-VI-(d11)	5.992166	6.121233	6.252364	5.596875	6.022976	6.268044	6.305329	6.837646	5.997936	6.489787	6.16878	6.602561		5.928175	5.762702	5.756588	5.822166	5.943139	5.880302	6.420683	6.54973	5.805431	5.676388	5.619821	(+/-) 5-iPF2alpha-VI-(d11)	INCHIKEY:RZCPXIZGLPAGEV-AOORLBIGSA-N	C 20H 34O 5	365.3	14.46	0.02
(25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol							7.217017	7.74248	6.731357				7.482055	6.292658	6.414568		7.977883	7.101877		7.468781	6.818523				(25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol	INCHIKEY:LOHYQIICSUGJLE-ULEKDTFZSA-N	C 27H 48O 5	452.4	15.81	0.03
2-Methyl-4-oxopentanedioic acid_RT2			7.163807																						2-Methyl-4-oxopentanedioic acid_RT2	HMDB:HMDB39447	C 6H 8O 5	160	9.37	0.47
ML 236A_120179_RT3								8.29027	8.022803														8.339682		ML 236A_120179_RT3	INCHIKEY:WWSNTLOVYSRDEL-FBWQAJLLSA-N	C 18H 26O 4	306.2	20.78	0.21
Torvoside G_RT1		5.498697		6.000748	5.804534		6.2236	6.445761	5.869897	5.838143	5.33179	6.258476	6.601688		5.813339		6.221386	4.968752	6.369286		6.251369	6.265809	6.385883	6.652987	Torvoside G_RT1	HMDB:HMDB30337	C 34H 56O 9	608.4	9.97	0.24
N-palmitoyl threonine_RT1					6.811315							6.305101		6.963901	6.627711	6.625726			6.236192				6.752033		N-palmitoyl threonine_RT1	INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N	C 20H 39NO 4	357.3	8.61	0.55
MLS002222233-01!23210-58-4			4.802556		5.085579			6.556726	5.482904	6.221963	6.907883	6.605049	5.058865	5.652796	5.112922		4.871029	5.785388	5.928041	6.173121	6.980359		6.817476	6.278358	MLS002222233-01!23210-58-4	INCHIKEY:DXYXBJIMHQZKKV-UHFFFAOYSA-N	C 25H 33NO 6	443.2	7.62	0.02
Cluster of PIP(16:2(9Z,12Z)/16:0)_RT2						6.998711	6.659868	7.230316		5.687128	5.726488	6.429938	6.85177	6.921147			4.820013				6.96081			6.303967	Cluster of PIP(16:2(9Z,12Z)/16:0)_RT2	HMDB:HMDB09943	C 41H 76O 16P 2	886.5	12.64	0.44
PIP(16:2(9Z,12Z)/16:0)_RT2							6.659868	7.230316		5.687128	5.726488	6.429938	6.85177				4.820013				6.96081			6.303967	PIP(16:2(9Z,12Z)/16:0)_RT2	HMDB:HMDB09943	C 41H 76O 16P 2	886.5	12.64	0.3
16,23-epoxy-5beta-cholestane triglycoside_RT2						6.998711	6.659868	7.230316		5.687128	5.726488	6.429938	6.85177	6.921147			4.820013				6.96081			6.303967	16,23-epoxy-5beta-cholestane triglycoside_RT2	INCHIKEY:AJNYRTVTKHEZMG-BYMWGYRGSA-N	C 45H 74O 17	886.5	12.51	0.44
10E,12E-tetradecadiene-4,6-diynoic acid_RT4	7.565713	7.469766	7.524625	7.913874	7.709564	7.730377	7.660535	5.582476	7.461387		7.696298		7.954978	7.638239	8.002214	6.077292	7.563824	7.403771		4.6764			6.222485	7.709779	10E,12E-tetradecadiene-4,6-diynoic acid_RT4	INCHIKEY:XVCXOPIQXLCWFY-MQQKCMAXSA-N	C 14H 16O 2	216.1	19.03	0.01
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose							6.863732	6.667106	6.774861	6.858507	7.023265	6.767405							6.571468	6.878967	6.921826	6.916031	6.755424	6.750816	O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose	HMDB:HMDB02067	C 28H 48N 2O 21	748.3	9.17	0
(E)-1-Propenyl 2-propenyl disulfide_RT3							6.690866	6.734911											6.742735		6.621986		6.492828	6.594172	(E)-1-Propenyl 2-propenyl disulfide_RT3	HMDB:HMDB41393	C 6H 10S 2	146	9.93	0.04
Tyr-Gln-Lys_RT1				7.453855	7.602895													7.331764							Tyr-Gln-Lys_RT1	INCHIKEY:WZQZUVWEPMGIMM-UHFFFAOYSA-N	C 20H 31N 5O 6	437.2	6.31	0.04
Isopiperolein B_RT3	7.483047		7.645818	7.291472		7.36013		7.651054	7.71176		7.387123				6.969025		6.94322		7.31181	6.729981		7.199274			Isopiperolein B_RT3	HMDB:HMDB33959	C 21H 29NO 3	343.2	10.85	0.63
PI(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))															4.256866				5.299518	5.878935	6.248808	6.530807	6.0606		PI(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))	HMDB:HMDB09845	C 47H 81O 13P	884.5	14.9	0
3-Hydroxynevirapine glucuronide_RT2							6.140189	6.670529	6.520734	6.769094	7.090684	6.719783							6.441517	6.372851	6.291323	6.257449	6.305262	6.351678	3-Hydroxynevirapine glucuronide_RT2	HMDB:HMDB60743	C 21H 22N 4O 8	458.1	12.68	0
3-Hexenedioic acid_RT6			7.196508						7.503119				6.82408		7.04618			7.524578							3-Hexenedioic acid_RT6	HMDB:HMDB00393	C 6H 8O 4	144	12.27	0.68
10,12-octadecadiynoic acid_RT9								7.187372																	10,12-octadecadiynoic acid_RT9	INCHIKEY:WNNYSRHBDYRXCH-UHFFFAOYSA-N	C 18H 28O 2	276.2	17.5	0.47
Ethyl aconitate_RT6	9.256189	9.209312	9.243466	9.29998	9.399788	9.202501	8.66217	8.900932	8.801555	8.836259	8.298033	8.482347	8.517972	8.764791	8.969916	9.706509		9.435829				8.84432	8.910712	8.523735	Ethyl aconitate_RT6	HMDB:HMDB40275	C 8H 10O 6	202	13.74	0.01
Drospirenone_RT3																7.161354	5.831512								Drospirenone_RT3	INCHIKEY:METQSPRSQINEEU-OIBOXIMKSA-N	C 24H 30O 3	366.2	14.39	0.19
Phosphatidylethanolamine 18:1-20:2_RT2		7.457816														7.879573									Phosphatidylethanolamine 18:1-20:2_RT2	INCHIKEY:IJPGDTSEDOEETE-QGRKPBPISA-N	C 43H 80NO 8P	769.6	17.26	0.53
PS 26:6_RT3						5.518044		6.526271	5.708616																PS 26:6_RT3	INCHIKEY:DUSYJWQJTFDSNT-NCEVMSOXSA-N	C 32H 50NO 10P	639.3	17.54	0.08
Sildenafil citrate_RT2	5.904759	5.949354	5.17768		6.32618	6.159109	6.352654	6.296275	4.844619	5.418444				6.002704	6.242522	5.163806	6.128691	6.431077	6.188714	5.841637	5.989202		4.57065		Sildenafil citrate_RT2	INCHIKEY:DEIYFTQMQPDXOT-UHFFFAOYSA-N	C 28H 38N 6O 11S	666.2	11.44	0.12
Delphinidin 3-(6-(Z)-p-coumaroylglucoside)-5-(6-malonylglucoside)				6.980939				7.327042	7.161697						7.087537			7.045756			7.385355				Delphinidin 3-(6-(Z)-p-coumaroylglucoside)-5-(6-malonylglucoside)	INCHIKEY:LXITVYYZHYMDFB-UASJYCTDSA-O	C 39H 39O 22	859.2	15.99	0.45
Gln-His	7.708781	7.614906	7.702872	7.569291	7.810427	7.628524	6.951165	6.905223	7.081232	6.719852	6.31648	6.391397	6.8904	8.230085	8.257593	7.579251	7.512422	7.594236	7.674082	7.032139	7.571692	6.786949	6.77968	5.602515	Gln-His	INCHIKEY:JZOYFBPIEHCDFV-UHFFFAOYSA-N	C 11H 17N 5O 4	283.1	1.19	0
2-n-Propyl-4-oxopentanoic acid_RT8																8.340779									2-n-Propyl-4-oxopentanoic acid_RT8	HMDB:HMDB60683	C 8H 14O 3	158.1	16.24	0.47
CerP 25:1																					5.956745	6.563362	6.078889	5.995409	CerP 25:1	INCHIKEY:HMONHHJIROELMI-VYQUXUJXSA-N	C 25H 50NO 6P	491.3	13.92	0
22:4(4Z,7Z,10Z,13E)_RT4	6.498705		6.996089													6.9836	6.855257		6.976412						22:4(4Z,7Z,10Z,13E)_RT4	INCHIKEY:WSCPRLMTEVITJR-DEYSSILGSA-N	C 22H 36O 2	332.3	14.81	0.16
Hydroxyzine_RT1	6.054358	6.086038	5.599952	4.916671	5.506706	6.148881	5.444494	6.072039	6.458573	5.237535			6.135758	6.37133	6.451508	6.143946	8.226208	8.190265	4.56224		5.666268	5.825634			Hydroxyzine_RT1	CASNO:68-88-2	C 21H 27ClN 2O 2	374.2	1.21	0
Geldanamycin	6.494637	5.869162	6.588396	6.122054	6.514695	6.081302								6.318285	5.996283	6.400538	5.550193								Geldanamycin	CASNO:30562-34-6	C 29H 40N 2O 9	560.3	10.41	0
Ganoderol B_RT6	7.558382	7.114017	7.998845		7.011924	6.901327	8.2022	8.353382	8.236359			7.81239		7.552577			7.936518	7.862587	7.889548						Ganoderol B_RT6	HMDB:HMDB35314	C 30H 48O 2	440.4	16.4	0.03
Isovitexin 7-O-sulfate_RT4		8.76961				8.833505	7.522716	7.644183		7.720124	7.602858							8.65169				7.718539			Isovitexin 7-O-sulfate_RT4	INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N	C 21H 20O 13S	512.1	6.54	0.86
(R)-(+)-Citronellic acid_RT10				9.285245		8.766079	9.008217		8.897454			8.911812	9.503367	9.361584		8.888423		9.750081	9.866377	9.899251		9.159236	9.00614	9.161869	(R)-(+)-Citronellic acid_RT10	CASNO:18951-85-4	C 10H 18O 2	170.1	25.16	0.32
PS 28:8_RT1									5.453174	4.935781	4.840224	6.60819									4.793493	6.521787	7.137913	5.789554	PS 28:8_RT1	INCHIKEY:NJPFTBDKRQUYTD-CDCRVNNCSA-N	C 34H 50NO 10P	663.3	8.6	0
NCGC00386086-01![9-[(E)-3-acetyloxy-4-methylhex-4-en-2-yl]-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-1-yl] acetate_RT4		4.758577	5.508049		5.998639	5.385321			6.113671				5.339181	6.531743	6.293871	5.79301		4.468869				5.338682			NCGC00386086-01![9-[(E)-3-acetyloxy-4-methylhex-4-en-2-yl]-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-1-yl] acetate_RT4	INCHIKEY:SOJLUKNFWGXUFS-RVDMUPIBSA-N	C 33H 46O 11	618.3	13.2	0.1
Diadenosine triphosphate			4.527552		4.786135									6.53069	6.285072										Diadenosine triphosphate	CASNO:5959-90-0	C 20H 27N 10O 16P 3	756.1	2.84	0.02
Hericerin_RT5	6.713942	7.236271	7.307264		6.414883	5.385967	6.910663	7.378455	7.065065	6.787609	6.63045	6.769812	5.917287	6.904883	6.296224	7.042659	6.660128		7.449191	7.888839	7.823878	6.799781	6.724626	7.004542	Hericerin_RT5	HMDB:HMDB38587	C 27H 33NO 3	419.2	15.81	0
Geranyl arabinopyranosyl-glucoside			7.05459				6.816541	7.415889	6.428053	7.023889	7.204747	6.793	6.339732		5.255188				6.683423	7.268673	7.377041	6.6997	6.908371	6.207128	Geranyl arabinopyranosyl-glucoside	HMDB:HMDB39573	C 21H 36O 10	448.2	9.18	0
ent-16beta-Methoxy-19-kauranoic acid_RT5					7.166364					6.996603					7.99302				7.193659		7.216975				ent-16beta-Methoxy-19-kauranoic acid_RT5	HMDB:HMDB36302	C 21H 34O 3	334.3	12.91	0.51
Mangiferonic acid_RT2							5.744431	5.642023			6.55859		6.783844					6.60296		6.642404		4.737915		4.583595	Mangiferonic acid_RT2	HMDB:HMDB35615	C 30H 46O 3	454.3	12.5	0.86
N-(Carbethoxyacetyl)-4-chloro-L-tryptophan_RT1	7.220215	7.118885	7.291758	7.091048	7.209761	6.843048	7.028374	7.232636	6.711122	6.736989	6.770156	7.083784	6.908627	7.172274	7.158669	6.907733	6.733408	6.606053	5.918042	7.530036	7.360405	4.958682	6.131601	6.246493	N-(Carbethoxyacetyl)-4-chloro-L-tryptophan_RT1	HMDB:HMDB30399	C 16H 17ClN 2O 5	352.1	1.67	0.02
.beta.-Zearalanol_RT2															6.855412				6.210917						.beta.-Zearalanol_RT2	CASNO:42422-68-4	C 18H 26O 5	322.2	8.61	0.52
Salvianolic acid D	6.323332	6.12471	6.380414	5.592792	6.473388	5.990508	6.434296	6.456971	5.330062	5.461822		5.110096	6.141745	6.315298	6.258127	5.970763	5.559921	5.575832	5.958139	6.020412	6.027287	4.613299	5.933115	6.107878	Salvianolic acid D	HMDB:HMDB41773	C 18H 12O 7	340.1	5.96	0.05
5,7-Dimethoxy-8-prenylflavan_RT1	5.624939	5.283082					7.310104	7.001166	7.620752	7.886899	7.601979	7.368349	6.55151	7.266786	7.425613		7.21232	7.092588	7.598768	7.220045	7.18548	7.831964	7.73633	7.449193	5,7-Dimethoxy-8-prenylflavan_RT1	INCHIKEY:RPTCPOYESVSHEY-IBGZPJMESA-N	C 22H 26O 3	338.2	9.85	0
Malvidin 3,7-di-(6-malonylglucoside)_RT1			7.059399						7.088561	7.330762	6.976418										7.016813		7.307961		Malvidin 3,7-di-(6-malonylglucoside)_RT1	INCHIKEY:MGXVJWFWNDVDSQ-VHGRVYBXSA-O	C 35H 39O 23	827.2	15.92	0.59
4,5-Dimethyl-2-heptyloxazole_RT2	5.95056	5.913321	5.783462	5.686225	5.801936	5.591846		4.525044		4.743021	4.857733			5.789458	5.382001	5.79336	6.294538	6.050511		5.34485		5.371206	5.845042		4,5-Dimethyl-2-heptyloxazole_RT2	HMDB:HMDB37902	C 12H 21NO	195.2	12.12	0
PC(16:0/2:0)_RT1	7.333632	7.430736	7.526667	7.135719	7.122837	7.274904							6.894044	7.3784	7.641503	6.56947	6.514269	6.352345							PC(16:0/2:0)_RT1	INCHIKEY:XPAXRSJGGFVTFM-RUZDIDTESA-N	C 26H 52NO 8P	537.3	9.25	0
Isomangiferin_RT3	5.537508	5.617751	5.549358	5.69052	5.86765		8.297117	7.605599	7.790383		6.871632	6.839427	5.880486	5.518698	5.872496	6.124606	4.917839		5.731504	5.402228	5.737951	6.233458	6.122808	6.162895	Isomangiferin_RT3	HMDB:HMDB29477	C 19H 18O 11	422.1	2.74	0
9-hydroxy pelargonic acid_RT1										7.883161		7.664962													9-hydroxy pelargonic acid_RT1	INCHIKEY:AFZMICRBFKZNIH-UHFFFAOYSA-N	C 9H 18O 3	174.1	16.19	0.02
N-palmitoyl threonine_RT4															7.83804	7.66077	7.592831		7.272015		8.2162				N-palmitoyl threonine_RT4	INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N	C 20H 39NO 4	357.3	15.35	0.25
2,6-Di-tert-butyl-1,4-benzenediol_RT5													6.884941												2,6-Di-tert-butyl-1,4-benzenediol_RT5	HMDB:HMDB40178	C 14H 22O 2	222.2	9.59	0.47
Shoyuflavone C							6.81853	7.370752	6.800721	6.626726	5.653676	4.627842	5.763443	6.246353	5.175966			5.982374	7.409454	7.113203	6.901922	5.930495	6.604965	6.512983	Shoyuflavone C	HMDB:HMDB34590	C 19H 14O 11	418.1	5.49	0
4-Hydroxyphenytoin glucuronide_RT1		8.67153	8.700993			8.42386			8.636897	8.916924													8.840637		4-Hydroxyphenytoin glucuronide_RT1	HMDB:HMDB60769	C 21H 20N 2O 9	444.1	5.86	0.6
Todatriol glucoside_RT3	6.556578	6.62145		6.664917			6.315055	6.456772	6.610887	6.53317	6.562104		6.20929	6.781127	6.671108						6.53346	6.380319	6.552977		Todatriol glucoside_RT3	HMDB:HMDB37260	C 17H 26O 10	390.2	11.31	0.35
PC(16:1(9E)/0:0)_RT1	7.530325	7.707484	7.981948	7.8771	8.595411	7.927183	6.862786	5.877895	7.664045	6.881095		6.406886	7.590964	7.927323	7.841324	8.42573	7.726055	7.185226	7.072072	7.488942	7.685391	7.296559	7.245174	6.794399	PC(16:1(9E)/0:0)_RT1	INCHIKEY:LFUDDCMNKWEORN-BREAQWACSA-N	C 24H 48NO 7P	493.3	10.54	0.01
Pentadecanoylglycine_RT4		7.116894																							Pentadecanoylglycine_RT4	HMDB:HMDB13300	C 17H 33NO 3	299.2	14.98	0.47
Anhydrotuberosin_RT1	6.411472	6.624446	7.356331	7.087739	6.853181	6.908743	4.777742	6.810582	5.939088	6.319739	6.806536	6.815603	7.315372	7.397541	7.531162	6.117851	6.723032	7.152503	6.309033	7.247568	7.135208	5.196997	6.659184	6.776989	Anhydrotuberosin_RT1	INCHIKEY:JKBQWLWECJXFBS-UHFFFAOYSA-N	C 20H 16O 4	320.1	1.36	0.11
PS(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1				6.985498																	6.549149				PS(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1	INCHIKEY:JWQKOXDKNCWTDA-UAMIDQOBSA-N	C 48H 82NO 10P	863.6	14.27	0.53
DG(15:0/0:0/18:4n3)_RT2					4.768994	5.506589			6.75019					6.564902	6.0982	6.421132	6.988738	5.998917	4.216682			4.611284			DG(15:0/0:0/18:4n3)_RT2	HMDB:HMDB56004	C 36H 62O 5	574.5	13	0.02
PG(P-20:0/0:0)_RT1	7.108261	6.965923	7.22703	6.645998	6.694803	6.933667							6.570602	6.519096	7.174892	6.1071	6.345252	6.421906							PG(P-20:0/0:0)_RT1	INCHIKEY:SWMIHWCPUTVGEX-JQDZGVMXSA-N	C 26H 53O 8P	524.3	8.95	0
3,3'-Bisanigorufone							5.093229	6.192658	5.895099	6.214036	6.349708	6.104244							5.692628	6.44259	4.453733	5.843756	6.120721	6.134386	3,3'-Bisanigorufone	HMDB:HMDB39472	C 38H 22O 4	542.2	13.62	0
N-palmitoyl proline_RT2													6.704466												N-palmitoyl proline_RT2	INCHIKEY:XOAIXMQPJQVGRV-IBGZPJMESA-N	C 21H 39NO 3	353.3	18.96	0.47
[10]-Gingerdione_RT4							10.02406																		[10]-Gingerdione_RT4	HMDB:HMDB29475	C 21H 32O 4	348.2	7.12	0.47
PC(19:3(10Z,13Z,16Z)/0:0)_RT3	9.125414		9.638664	9.027514			8.797838	9.215511	8.808683	8.889696		8.715836	9.266171		9.320562		8.637662	8.587335	8.879646	8.978002	8.547013	8.046623	8.479923	8.37638	PC(19:3(10Z,13Z,16Z)/0:0)_RT3	INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N	C 27H 50NO 7P	531.3	12.84	0.69
PI(13:0/0:0)																	6.75763	5.521537				4.331908			PI(13:0/0:0)	INCHIKEY:QGSQXOJTKFYHRK-UIZGQNEXSA-N	C 22H 43O 12P	530.2	12.21	0.03
Vilazodone_RT1	6.815943	6.697549	7.204085	6.665472	6.789317	6.555042	6.904675	4.843409	6.625766	6.516427	7.027999	6.493668		6.757223	6.645216		6.108346	6.541873	5.723176	3.946642	6.521073				Vilazodone_RT1	HMDB:HMDB15637	C 26H 27N 5O 2	441.2	6.98	0.03
DG(18:4n3/0:0/20:4n3)													5.039044						5.919165	5.739029	5.180451	6.271984			DG(18:4n3/0:0/20:4n3)	HMDB:HMDB56373	C 41H 64O 5	636.5	19.9	0.05
PS(P-18:0/0:0)_RT2	7.340239	7.097231	7.138295	7.290964	7.73264	7.336761			7.026602	4.725411		4.892879	6.917745	7.550164	7.154524	7.563383	7.875399	7.410358	7.124072	6.540799	6.785437	7.253694	7.21589		PS(P-18:0/0:0)_RT2	INCHIKEY:HKSNQYPDFLKXEB-CMMNMCQRSA-N	C 24H 48NO 8P	509.3	9.29	0
C16 Sphinganine_RT1	5.956666	5.409343	6.250819	5.62997	6.370725	5.603381	5.569534		5.742569	4.942133		4.577704	5.575584	5.739604	6.612395	6.088938	5.603893	6.130006	5.739924	5.94915	6.074238	6.065745	5.695287	5.128582	C16 Sphinganine_RT1	INCHIKEY:ZKLREJQHRKUJHD-JKSUJKDBSA-N	C 16H 35NO 2	273.3	11	0.02
Citrusin B			5.204261	5.509602	6.75206		6.016732	5.940444	5.51388	5.988528	5.389657	5.993901	6.117661		5.265574	5.260697			6.38341	6.132446	5.351591	6.278089	6.133054	6.135655	Citrusin B	HMDB:HMDB39231	C 27H 36O 13	568.2	8.09	0.07
Lactapiperanol D_RT4	7.220685		6.733827	6.569338																					Lactapiperanol D_RT4	HMDB:HMDB33631	C 18H 28O 5	324.2	9.51	0.06
Cyclopentasiloxane, decamethyl-_RT8											9.386898														Cyclopentasiloxane, decamethyl-_RT8	CASNO:541-02-6	C 10H 30O 5Si 5	370.1	26.29	0.47
Micropine_RT1	6.681201	6.315207	6.506301	6.167555	6.398017	6.603856	5.440505	4.852078	5.207213	5.944567	5.447362		6.488289	5.493735	7.034603	6.421044	6.764739	6.954677	5.840437	5.705928	5.203192	4.264555			Micropine_RT1	INCHIKEY:YVWVILBCUPRAIC-LKFDHHINSA-N	C 16H 27NO 2	265.2	10.55	0
Zidovudine_RT3		5.64476		5.374692	6.765136		5.93277							6.905807	6.840254										Zidovudine_RT3	CASNO:30516-87-1	C 10H 13N 5O 4	267.1	8.37	0.12
diginatigenin_RT3	6.795822	6.962524	7.077145	6.328144	6.522322	6.524827	7.109376	7.089001	6.955304	6.670265	5.212244	5.384735			5.395071	7.000138	7.130227	6.72578	6.807175	6.735342	6.860047	6.023616	5.431818	5.514544	diginatigenin_RT3	INCHIKEY:DICIZKAHXOVVHI-BOYBCVSISA-N	C 23H 34O 6	406.2	15.29	0
Evasterioside E_RT1	6.557685	6.023317	6.105846		6.25585	6.69689	6.252169	6.525385		5.726199			6.655914		6.963633	6.558402		6.757271	5.874287	6.687257	6.94806		6.450471	6.028884	Evasterioside E_RT1	INCHIKEY:RUJMEHNWWBTFFU-LHZQERGRSA-N	C 37H 64O 13	716.4	13.98	0.6
Bitertanol_RT2	6.922236		6.833576		6.834982	6.635838										6.787262									Bitertanol_RT2	CASNO:55179-31-2	C 20H 23N 3O 2	337.2	13.9	0.09
7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone_RT3	6.364607		7.035853										7.073055						7.714383	7.675875	7.746552	7.714531			7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone_RT3	INCHIKEY:LBCBUTFRVRCZPO-UHFFFAOYSA-N	C 25H 26O 8	454.2	12.23	0
Myrtenic acid_RT5					5.085717		5.754317	5.492915		5.332522	6.117663	6.017656							6.214288	6.18927	5.801131	6.380352	5.846178	4.978431	Myrtenic acid_RT5	INCHIKEY:XPHVDOXZJRTIMV-UHFFFAOYSA-N	C 10H 14O 2	166.1	12.8	0
Glycerol tripropanoate_RT2	6.69935	5.262896	6.834566	6.269154	6.845012		7.266829	7.295892	7.207274	7.57573	6.692748	6.666197			4.90257	7.541009	7.113642		7.628557	7.426419	7.141671	7.374717	7.13824	7.003365	Glycerol tripropanoate_RT2	HMDB:HMDB32857	C 12H 20O 6	260.1	15.88	0.01
PA(O-16:0/13:0)_RT1								5.01374											5.404641	6.343762	5.7571	6.256558		6.285069	PA(O-16:0/13:0)_RT1	INCHIKEY:VAPCDOPCGBLBLS-WJOKGBTCSA-N	C 32H 65O 7P	592.4	13.74	0
PA(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))																			6.567372	5.753677	5.265271				PA(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))	INCHIKEY:HESQBOWQNIULMY-XBJVZKNASA-N	C 35H 59O 8P	638.4	14.67	0
Ourateacatechin_RT1	6.919172	7.139335	7.062674	6.944334	7.115861	6.838827	6.771624	6.527891	6.246136	5.896516	7.303809	6.716633	5.699038	5.939955	6.813304	5.890411	5.658306	5.506816	7.15707	7.300114	5.73087		5.248738	5.470073	Ourateacatechin_RT1	INCHIKEY:ITDYPNOEEHONAH-UKRRQHHQSA-N	C 16H 16O 7	320.1	2.76	0
Lithocholic acid glycine conjugate									5.354652				6.37195	5.542448	4.773156		6.360759								Lithocholic acid glycine conjugate	HMDB:HMDB00698	C 26H 43NO 4	433.3	12.9	0.13
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT1			7.203285		6.497322																				(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT1	HMDB:HMDB34555	C 31H 50O 2	454.4	11.7	0.52
Embinin_RT7								7.33521		5.496865	6.329334	5.323078								6.773359	6.452138		5.569958	5.336375	Embinin_RT7	INCHIKEY:OXTGLFRGBDFBHI-XYKRYOHKSA-N	C 29H 34O 14	606.2	16.36	0.25
Cyclohexasiloxane, dodecamethyl-_RT7									8.605935	8.791552							8.852434				8.905631				Cyclohexasiloxane, dodecamethyl-_RT7	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	25.26	0.75
Nandrolone phenpropionate_RT1	5.826161	6.05485	6.131526	5.740878	5.819033	5.204367	6.494047	6.620525	7.041984	5.565182	5.666608	5.328604	5.896142	5.933655	5.82139	7.017198	5.730882	6.074601	6.346777	5.437352	6.680336	6.808145	6.618854		Nandrolone phenpropionate_RT1	HMDB:HMDB15119	C 27H 34O 3	406.3	11.19	0.21
Tetracosanedioic acid_RT11								8.099025																	Tetracosanedioic acid_RT11	INCHIKEY:QXGVRGZJILVMDF-UHFFFAOYSA-N	C 24H 46O 4	398.3	27.34	0.47
Simulanoquinoline_RT1	7.727116		7.654267	7.433098	7.680216	7.756553	7.680014	7.654246	7.811799	7.052187	7.685228	7.246229		7.795575	7.756445	7.6144	7.572292	7.764359	7.685098	7.177954	7.686707	7.105402	7.671119	6.991777	Simulanoquinoline_RT1	HMDB:HMDB40379	C 37H 34N 2O 7	618.2	9.07	0.73
Herbacetin 7-(6''-quinoylglucoside)_RT3	8.227561	8.142705				8.029331								8.092189						8.420206	8.379727				Herbacetin 7-(6''-quinoylglucoside)_RT3	INCHIKEY:KNYZHZVZURTVHM-TXYHNELQSA-N	C 28H 30O 17	638.1	16.33	0.08
Protochlorophyllide_RT2	5.154156						4.813268	6.439914	5.174638	6.276202	6.628132	6.425253		6.0838	5.243309	4.98355	5.253287	6.202999	6.133955	5.346397	6.257154	4.293883	4.976526	5.095086	Protochlorophyllide_RT2	HMDB:HMDB31148	C 35H 30MgN 4O 5	610.2	10.16	0
MLS001304095-01!	6.583177		6.872373		5.344737		6.954065	7.313908	7.193771	7.31838	5.342515	7.209787				6.026784	4.775537		6.660558	7.281408	7.436835	7.164236	7.118544	7.076386	MLS001304095-01!	INCHIKEY:HCBIBCJNVBAKAB-UHFFFAOYSA-N	C 13H 21ClN 2O 2	272.1	16.2	0
MLS001075865-01!N-[2-[7-methoxy-6-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]-1,3-benzodioxol-5-yl]ethyl]-N-methylbenzamide_RT1																7.023807	6.208178		7.37127			6.934482			MLS001075865-01!N-[2-[7-methoxy-6-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]-1,3-benzodioxol-5-yl]ethyl]-N-methylbenzamide_RT1	INCHIKEY:OPWCHZIQXUKNMP-RGEXLXHISA-N	C 26H 25N 3O 7	491.2	1.22	0.53
1alpha,25-dihydroxy-2alpha-(3-hydroxypropoxy)vitamin D3_RT1	6.821553	6.633281	6.273378	6.321092	6.245318	6.284148	6.791014	6.273668	6.893384		6.608721	6.412962	7.045238	7.041833	7.283493			6.673883	6.758837			6.686979	6.260828	6.121248	1alpha,25-dihydroxy-2alpha-(3-hydroxypropoxy)vitamin D3_RT1	INCHIKEY:FZEXGDDBXLBRTD-VCBASKJSSA-N	C 30H 50O 5	490.4	13.23	0.05
MLS002222334-01!61718-82-9_RT1							6.711356	6.212148	6.281907	6.951837		6.252708	5.441027		4.928514				6.340908	5.550384	5.462861	6.180898	5.838735		MLS002222334-01!61718-82-9_RT1	INCHIKEY:LFMYNZPAVPMEGP-PIDGMYBPSA-L	C 19H 23F 3N 2O 6	432.2	1.22	0.01
CE(16:1(9Z))_RT1		6.681292							7.312726																CE(16:1(9Z))_RT1	HMDB:HMDB00658	C 43H 74O 2	622.6	9.39	0.52
Cerebroside B							5.480969	6.441214											6.586289	6.631435	6.521243	7.038674	6.605831	6.295239	Cerebroside B	HMDB:HMDB35990	C 41H 77NO 9	727.6	18.48	0
N1,N10-Diferuloylspermidine_RT1			6.686691		4.775882		7.099423	7.995331	6.951516	7.784636	7.405593	7.588103			6.604376				7.164279	7.254435	7.336687	7.033368	6.89866	6.322644	N1,N10-Diferuloylspermidine_RT1	HMDB:HMDB33471	C 27H 35N 3O 6	497.3	7.31	0
Epifisetinidol-4alpha-ol_RT1	9.85001				10.1911	9.868476	7.15145	7.52744	7.431623	7.433608	6.769612	6.837187	9.534159		9.740293	6.391585	10.03745		6.216192	9.786238	6.485913		7.165017	9.565793	Epifisetinidol-4alpha-ol_RT1	INCHIKEY:OFZBQQUVMQGHDJ-RBSFLKMASA-N	C 15H 14O 6	290.1	1.59	0.95
1-O-p-Coumaroyl-beta-D-glucose_RT2	6.723972	6.537068	6.688611	6.844924	6.752844	6.741364	5.351625		5.020985	5.522972	5.340961	5.846471	6.62085	5.675817	6.877327		6.595595	6.61513		5.183633	5.196897	5.082384	4.978353	5.148168	1-O-p-Coumaroyl-beta-D-glucose_RT2	HMDB:HMDB36936	C 15H 18O 8	326.1	7.22	0
Galtamycinone_RT2								6.147471	4.834798	6.447881	4.82593	6.457648							6.686989	6.07392	6.383583	6.169888		4.68871	Galtamycinone_RT2	INCHIKEY:PBTVAODWGBKPII-BOEKQVJSSA-N	C 25H 22O 8	450.1	10.75	0
Benzoquinoneacetic acid_RT6							6.79957					6.550872													Benzoquinoneacetic acid_RT6	HMDB:HMDB02334	C 8H 6O 4	166	7.74	0.54
Thiocarlide_RT1	6.185401	6.200277		6.265501	6.180284	6.257149	6.315084		6.46484	6.279135	6.376112	6.148542	6.625089			6.422861		6.460947	6.037694	6.552458	6.63926	6.429895		5.850887	Thiocarlide_RT1	CASNO:910-86-1	C 23H 32N 2O 2S	400.2	7.18	0.79
Met-Met-Arg_RT1	7.376301	7.628353	7.746582	5.46001	7.597398	6.433766	6.801632	6.241126	6.687478	6.256682	5.379039		6.216197		6.354429	7.460196	6.94663	6.390709	6.786903	6.582789	6.543181	5.511827	6.35604	4.605727	Met-Met-Arg_RT1	INCHIKEY:OXIWIYOJVNOKOV-UHFFFAOYSA-N	C 16H 32N 6O 4S 2	436.2	13	0.02
lysoDGTS 14:2_RT1	6.223135	5.788421	6.495219	7.156636	7.242695	6.171322			5.772418	4.902321		4.919324	5.071301	6.82205	6.410987		6.505859	6.07354	4.892684	3.953106			4.951215		lysoDGTS 14:2_RT1	INCHIKEY:YDLNHHNUNPVGIA-BNFZFUHLNA-N	C 24H 43NO 6	441.3	10.57	0.01
CerP 32:0_RT3													6.957056												CerP 32:0_RT3	INCHIKEY:WFRVRIUOFIEPGP-IOWSJCHKSA-N	C 32H 66NO 6P	591.5	16.14	0.47
3Z-dodecenoyl-CoA	6.988657						6.347435		6.0898		6.501163		6.463114			6.964754			6.724401						3Z-dodecenoyl-CoA	HMDB:HMDB04257	C 33H 56N 7O 17P 3S	947.3	11.21	0.91
12-oxo-5E,8E,10Z-dodecatrienoic acid_RT2										7.626199		6.427738													12-oxo-5E,8E,10Z-dodecatrienoic acid_RT2	INCHIKEY:ZRIOISYGDYRQIK-JDNZBGOLSA-N	C 12H 16O 3	208.1	2.74	0.18
MLS000860027-01!(R)-(+)-WIN 55,212-2 mesylate salt_RT2	6.414408	6.45586	6.698662	6.350032	6.500038	6.631741							5.629357	6.11347	6.510155		5.328043	5.357314							MLS000860027-01!(R)-(+)-WIN 55,212-2 mesylate salt_RT2	INCHIKEY:FSGCSTPOPBJYSX-BDQAORGHSA-N	C 28H 30N 2O 6S	522.2	6.43	0
Halopemide_RT1											6.795873														Halopemide_RT1	CASNO:59831-65-1	C 21H 22ClFN 4O 2	416.1	8.6	0.47
Orbencarb			6.194515			5.459701	6.104552	6.585531	5.576258	6.33586	6.91764	5.633336	6.273562	6.138202	6.364452	6.021333	6.551579	6.976939	6.001476	6.380704	6.843247	6.382338	6.677745	6.823726	Orbencarb	CASNO:34622-58-7	C 12H 16ClNOS	257.1	1.22	0.01
PE(18:1(9Z)/14:0)_RT2					7.477103		8.21616																		PE(18:1(9Z)/14:0)_RT2	HMDB:HMDB09052	C 37H 72NO 8P	689.5	13.77	0.51
PI(O-18:0/18:3(9Z,12Z,15Z))		6.953018	6.963616	7.175627	7.111356	6.586753	6.464362	6.308377						7.344676			6.143567	6.389728			6.981476	6.905313	7.004617	5.598896	PI(O-18:0/18:3(9Z,12Z,15Z))	INCHIKEY:UYVVGJZEKGMFFE-UOUUJATCSA-N	C 45H 83O 12P	846.6	14.8	0.33
Allodesmosine											6.623114								7.005215						Allodesmosine	HMDB:HMDB40704	C 30H 51N 6O 10	655.4	10.76	0.53
PS 26:1							4.666471	5.925459											4.223473	6.163391	5.187673	5.498231	5.343358	4.576513	PS 26:1	INCHIKEY:QGWJWTPXCQZFPT-PRJCKOBWNA-N	C 32H 60NO 10P	649.4	14.39	0.01
DGTS 20:3_RT2											6.653007											6.874913			DGTS 20:3_RT2	INCHIKEY:XDJOFILMTQAUOY-XEBCUHLISA-N	C 30H 51NO 7	537.4	12.61	0.55
16:4(6,9,12,15)_RT2	9.227104		9.41892	9.33158	9.39555	9.190095	9.481111	9.61228	9.386236	9.647506	9.250097	9.463076	9.247677	9.214025	9.378559	9.330808	9.461186	9.37491	9.61266	9.639942	9.667599	9.616566	9.537811	9.445903	16:4(6,9,12,15)_RT2	INCHIKEY:OKBAWLHHZWRDBE-QNJRHPAQSA-N	C 16H 24O 2	248.2	13.97	0.02
Aurasperone B_RT2	6.986412	6.004476	6.616905	7.008133	6.433995	6.054138							6.596653	7.045082	6.956012	6.412433	6.407826	6.350566							Aurasperone B_RT2	HMDB:HMDB30857	C 32H 30O 12	606.2	9.69	0
13(S)-HODE-biotin														6.788797	4.236338										13(S)-HODE-biotin	CASNO:1217458-58-6	C 28H 48N 4O 4S	536.3	14.56	0.29
(24R)-24-fluoro-1alpha,25-dihydroxyvitamin D2 / (24R)-24-fluoro-1alpha,25-dihydroxyergocalciferol		5.82137	7.12465	6.915579	7.445113	7.399204							5.032265	7.01786		6.692279	6.108164	6.645681	4.580455	5.262021	6.504208				(24R)-24-fluoro-1alpha,25-dihydroxyvitamin D2 / (24R)-24-fluoro-1alpha,25-dihydroxyergocalciferol	INCHIKEY:NYQPKLHIAIIMRX-ABEKVIRTSA-N	C 28H 43FO 3	446.3	15.74	0
3'-Hydroxy-T2 Toxin_RT2	6.163395	5.362381	6.420854	4.863801			6.662436	6.864286	6.596414	6.684325	6.556179	6.573304	6.077406	6.29064	5.851728	4.917165	6.492118	6.613121	6.618192				6.937878	6.78911	3'-Hydroxy-T2 Toxin_RT2	HMDB:HMDB36601	C 24H 34O 10	482.2	15.67	0.07
PS(21:0/17:2(9Z,12Z))							7.095845	6.834883	5.121938	6.727917					4.195346				5.646279		6.986484	7.267812	7.318816	6.777901	PS(21:0/17:2(9Z,12Z))	INCHIKEY:JUGYAUJBADWLIY-ZLOAVCHFSA-N	C 44H 82NO 10P	815.6	16.17	0
13-hydroxy-docosanoic acid_RT5							6.837363	7.175636					7.112969				6.957979		4.821257	6.723381			4.945682		13-hydroxy-docosanoic acid_RT5	INCHIKEY:BYCZEMFWXYCUSJ-UHFFFAOYSA-N	C 22H 44O 3	356.3	15.8	0.4
Pinostilbenoside_RT6	4.274443					5.218469	6.143898	5.052501	5.755766		4.808579	5.663597		5.604127		5.982087	6.391023	6.289954	6.281621	5.615684	5.048298	5.084985	4.66109		Pinostilbenoside_RT6	HMDB:HMDB39273	C 21H 24O 8	404.1	11.67	0.01
PI(O-18:0/0:0)	7.290881	7.482784	7.318344	7.392762	7.661985	6.851899	7.701515	7.635332	7.473569	7.66742	7.412961	7.674441	7.582492	7.317416	7.347583	7.353721	7.52785	7.642008	7.94734	7.792332	7.582302	7.732932	7.62326	7.64242	PI(O-18:0/0:0)	INCHIKEY:BDLQBUDICUCZRI-RDGQAVELSA-N	C 27H 55O 11P	586.3	16.41	0.11
Cluster of Glycylalanylprolylmethionylphenylalanylvalinamide_RT2	7.559687	7.399337	7.529889	7.224765	7.276038	6.357048			7.307702	7.407478	7.497189		7.6905	7.205008	7.393695	7.089044	7.700654	7.224599	7.52037	7.576077	7.485422		7.454813		Cluster of Glycylalanylprolylmethionylphenylalanylvalinamide_RT2	HMDB:HMDB33241	C 29H 45N 7O 6S	619.3	10.18	0.13
Glycylalanylprolylmethionylphenylalanylvalinamide_RT2	7.559687	7.399337	7.529889	7.224765	7.276038	6.357048			7.307702	7.407478	7.497189		7.6905	7.205008	7.393695	7.089044	7.700654	7.224599	7.52037	7.576077	7.485422		7.454813		Glycylalanylprolylmethionylphenylalanylvalinamide_RT2	HMDB:HMDB33241	C 29H 45N 7O 6S	619.3	10.18	0.13
PE 28:8_RT2										7.407478	7.497189								7.52037						PE 28:8_RT2	INCHIKEY:NTHOMCGTNGUGNP-ZEVNGYEZNA-N	C 33H 50NO 8P	619.3	10.37	0.13
CAY10412_RT3			7.992841				6.539099	8.228721	7.551672	7.290708		6.687248							7.341648	7.24505		7.381089	6.408793	7.123891	CAY10412_RT3	CASNO:390824-17-6	C 25H 36O 2S	400.2	15.89	0.13
lysoDGTS 21:5_RT1	5.055335	4.796595		6.630676	5.732059	6.751487	6.848031			4.762476			6.770992	6.551767	7.764805	7.699304	8.080846	8.086405		6.248756	6.433972				lysoDGTS 21:5_RT1	INCHIKEY:XRKDDVMGYUMIFP-XRXWXDQFNA-N	C 31H 51NO 6	533.4	10.89	0
Cerarvensin	6.148623	5.984942	5.710924	5.861299	5.424976	5.956007								6.313503	5.551923	6.248003	5.554531	5.491307							Cerarvensin	INCHIKEY:IWAWDKXYERYUIS-ZOCYZIIDSA-N	C 20H 18O 9	402.1	9.1	0.01
trans-p-Menthane-7,8-diol 8-glucoside_RT4	6.233216	6.273945	5.680937	5.147549			6.548732	6.47093	6.210179	6.347963		6.56751			5.267691	5.909048	5.411222		6.388044	6.74709	6.316958	6.712159	5.688089	6.158248	trans-p-Menthane-7,8-diol 8-glucoside_RT4	HMDB:HMDB33231	C 16H 30O 7	334.2	16.17	0
Hirsutin								4.924212		5.625541	6.074403	4.586308							6.627249	5.629467	5.134624	6.088128	5.434596	4.731146	Hirsutin	INCHIKEY:TVLYGBFZDPPZFR-VKVFTPSKSA-O	C 30H 37O 17	669.2	12.67	0
6-Succinoaminopurine _RT1		7.031364	7.169085	7.03527		6.771295								7.131858	7.077277	6.838574		6.908584	5.415123						6-Succinoaminopurine _RT1	HMDB:HMDB13204	C 9H 9N 5O 3	235.1	0.9	0.09
Glycan LNT_RT2								6.559518		6.6275									6.610448	6.198857		6.781441		6.558332	Glycan LNT_RT2	CASNO:14116-68-8	C 26H 45NO 21	707.2	13.17	0.27
Arg-His-Lys_RT1			6.326416				5.84782		5.757336	5.410411		6.342329	5.849528	6.89731	6.202089		5.975624	6.028913	5.903593			5.854333	5.669989		Arg-His-Lys_RT1	INCHIKEY:RKQRHMKFNBYOTN-UHFFFAOYSA-N	C 18H 33N 9O 4	439.3	10.7	0.26
1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol_RT1									6.719605						6.339046										1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol_RT1	INCHIKEY:LZGFBUOYACLMKX-HTPMONNOSA-N	C 32H 50O 3	482.4	11.97	0.53
Gibberellin A53 aldehyde_RT1	7.031332	6.704013			6.910711					6.480944				7.246237	7.097147		7.612281	7.407319	6.999251		7.281946	7.296198			Gibberellin A53 aldehyde_RT1	INCHIKEY:DHEPJQQWDJWPJY-XQIDNCIUSA-N	C 20H 28O 4	332.2	8.56	0.43
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT6	7.442361	7.604994	7.540903	7.429379	7.41604	7.482727	7.511603	7.639534	8.046704	7.718326	8.036738	7.822001	7.723723	7.551153	7.751319	7.508336	7.604137	7.252953	7.476003	7.721087	7.377756	7.822222	7.330062	7.488803	(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT6	HMDB:HMDB38736	C 13H 22O 4	242.2	14.71	0.11
NCGC00180103-02!methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate_RT4			6.047148	5.496493	5.977394	5.200644		6.386014		7.157536	6.435051	6.284486					4.27127	5.755268	4.915461	4.879602	6.271522		6.239718	6.034641	NCGC00180103-02!methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate_RT4	INCHIKEY:WSGPLSDARZNMCW-UHFFFAOYSA-N	C 17H 24O 11	404.1	11.98	0.09
PA(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		5.772226						5.658564											7.023085	6.217357	4.801674				PA(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:HQMLUZIQPAXMEU-FSIOWZAQSA-N	C 42H 69O 8P	732.5	15.07	0.03
Ticagrelor_RT4							5.805156	6.553147	5.502092	6.203149	6.441391	6.520369									6.103652	5.190696	5.474812		Ticagrelor_RT4	INCHIKEY:OEKWJQXRCDYSHL-MGXMICMRSA-N	C 23H 28F 2N 6O 4S	522.2	11.65	0
(2-Furanylmethyl) methyl disulfide_RT2								5.408998												4.729349		4.997231		6.917678	(2-Furanylmethyl) methyl disulfide_RT2	HMDB:HMDB36807	C 6H 8OS 2	160	15.69	0.24
Methionine_RT1		7.077476	6.674684		7.128482	6.991622	7.61196	7.500753	7.469493	7.423894	7.696607	7.306029	6.932648		7.056466	7.685844	7.810888	7.868433	8.243805	6.017571	6.63228	8.055626	7.772368	7.317237	Methionine_RT1	INCHIKEY:FFEARJCKVFRZRR-UHFFFAOYSA-N	C 5H 11NO 2S	149.1	1.3	0.08
neostearic acid_RT8					7.772053																				neostearic acid_RT8	INCHIKEY:DYIMLZQLABJBJH-UHFFFAOYSA-N	C 18H 36O 2	284.3	22.87	0.47
DG(14:0/18:1(9Z)/0:0)_RT2	7.063886			7.510091		6.877045									7.521753			6.923168							DG(14:0/18:1(9Z)/0:0)_RT2	HMDB:HMDB07015	C 35H 66O 5	566.5	9.88	0.48
Palmitelaidic acid_RT6	7.869461	9.438125	8.249359		8.53325		7.449909	8.268574	7.443229	7.697732		7.823217	7.372385			7.210513				7.555602	7.659327	7.812592	7.538691	7.358686	Palmitelaidic acid_RT6	CASNO:10030-73-6	C 16H 30O 2	254.2	16.11	0.08
Hydroxystilbamidine Isethionate					6.622323		7.416281	7.497143	7.336714	7.705775	7.56853	7.532611	7.0899	6.861672	7.010456	6.002385	5.506587	6.585714	7.247414	7.538642	7.346944	7.71742	7.652143	7.4061	Hydroxystilbamidine Isethionate	HMDB:HMDB15174	C 20H 28N 4O 9S 2	532.1	1.3	0
2-Dechloroethylifosfamide	6.287579	5.499653	6.262411	6.034985	6.865321		6.533897	6.527813	6.676887	7.0455	6.804513	6.979731	6.84533	6.980667	6.970375	6.377648	7.069155	6.583478	6.773474	7.355822	6.786195	7.095613	6.842896	6.656834	2-Dechloroethylifosfamide	HMDB:HMDB13859	C 5H 12ClN 2O 2P	198	1.22	0.03
5,6-Isopropylidene-L-ascorbic acid_RT2	6.629927	6.55553	6.98867		6.828697	6.795839	6.759578	7.183153	7.156913	7.522632	7.371006	7.456849				7.067986	7.272819	7.188593	7.264177	7.440298	7.303208	7.297194	7.403258	7.405352	5,6-Isopropylidene-L-ascorbic acid_RT2	CASNO:15042-01-0	C 9H 12O 6	216.1	1.39	0
Triethyl citrate_RT6												6.937574										7.37721			Triethyl citrate_RT6	CASNO:77-93-0	C 12H 20O 7	276.1	16.14	0.53
PA(16:0/16:0)[rac]													6.668158												PA(16:0/16:0)[rac]	INCHIKEY:PORPENFLTBBHSG-UHFFFAOYSA-N	C 35H 69O 8P	648.5	18.91	0.47
phenyl [1-(N-succinylamino)pentyl]phosphonate_RT4																				7.936452	8.116216		8.435894		phenyl [1-(N-succinylamino)pentyl]phosphonate_RT4	INCHIKEY:FJQWWGCHPFSERW-CQSZACIVSA-N	C 15H 22NO 6P	343.1	13.8	0.31
(23S,25S)-1alpha,25-dihydroxyvitamin D3 26,23-lactone / (23S,25S)-1alpha,25-dihydroxycholecalciferol 26,23-lactone_RT4							8.026718				8.208158	7.475284			7.384861						7.71771		7.465084	7.218235	(23S,25S)-1alpha,25-dihydroxyvitamin D3 26,23-lactone / (23S,25S)-1alpha,25-dihydroxycholecalciferol 26,23-lactone_RT4	INCHIKEY:WMYIVSWWSRCZFA-YMJVTAROSA-N	C 27H 40O 5	444.3	12.9	0.49
Pulcherosine_RT3									7.414266		7.720414	7.34887						6.639095		7.155512		6.943111		7.331405	Pulcherosine_RT3	HMDB:HMDB40703	C 27H 29N 3O 9	539.2	8.57	0.25
psi-Taraxasteryl acetate_RT7		7.058994	7.127161			7.269762			6.994322	7.846111		7.165701							8.095799			7.494902	7.698816	7.672764	psi-Taraxasteryl acetate_RT7	HMDB:HMDB35806	C 32H 52O 2	468.4	16.15	0.11
Dolichyl diphosphate_RT1				5.413218	5.35071			5.971895			6.449582	6.206463	5.59459						6.510994	5.544803	4.618376				Dolichyl diphosphate_RT1	HMDB:HMDB01513	C 12H 26O 7P 2	344.1	2.83	0.18
Acevaltrate	6.61031	6.40246	6.111592	5.957354	6.313799	6.57556						5.512639		6.647143	6.991751	6.343359	6.765975	6.934989				4.281345		5.100016	Acevaltrate	INCHIKEY:FWKBQAVMKVZEOT-UHFFFAOYSA-N	C 24H 32O 10	480.2	7.05	0
8-Hydroxyamoxapine	6.844471	6.787291	6.985557	7.085595	6.970702	6.752232	7.057448	6.873766	6.713495	6.691808	6.326646	5.941373	6.695708	6.673066	6.935668	6.832217	6.636743	6.744794	6.829753		6.522214				8-Hydroxyamoxapine	CASNO:61443-78-5	C 17H 16ClN 3O 2	329.1	7.64	0
SQDG 32:9_RT1														6.709762		6.63509						6.694093			SQDG 32:9_RT1	INCHIKEY:PEWZEUJFYJVFBO-SBLKLPDGSA-N	C 41H 60O 12S	776.4	8.97	0.66
3,4-Methylenedioxybenzoic acid_RT1	7.602219	6.779257	6.923423	7.493532	6.962892	6.773051				7.550615		7.360682		6.813494	7.601774		7.017571			6.719001		6.657708	7.502075		3,4-Methylenedioxybenzoic acid_RT1	HMDB:HMDB32613	C 8H 6O 4	166	1.03	0.33
lysoDGTS 11:0_RT12																				6.65743					lysoDGTS 11:0_RT12	INCHIKEY:LRYMXDKLZHQMTN-UHFFFAOYNA-N	C 21H 41NO 6	403.3	20.86	0.47
beta-D-Glucosyloxydestruxin B_RT4							6.945144	6.987745	6.732174	6.483903	6.681159	6.799041							6.618999	6.669311			6.833408	6.887614	beta-D-Glucosyloxydestruxin B_RT4	HMDB:HMDB40136	C 36H 61N 5O 13	771.4	12.76	0
PI 43:5_RT2	7.218993						5.346135	5.040796												6.871382	6.230859				PI 43:5_RT2	INCHIKEY:PXCBZCDYPMAZPV-CMXCVKDANA-N	C 52H 91O 13P	954.6	16.2	0.21
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT4								6.802955			6.838152	7.865048							6.690659	6.69695	6.603325				6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT4	HMDB:HMDB36214	C 21H 30O 12	474.2	10.6	0.09
22-oxo-tricosanoic acid_RT2																			6.547238	6.35336	6.34977	6.373373	5.463302	4.56689	22-oxo-tricosanoic acid_RT2	INCHIKEY:DWIGCHXTZQHDFF-UHFFFAOYSA-N	C 23H 44O 3	368.3	14.96	0
Ethyl methyl-p-tolylglycidate_RT7											7.295799									7.734947			7.548189		Ethyl methyl-p-tolylglycidate_RT7	HMDB:HMDB37492	C 13H 16O 3	220.1	14.95	0.63
Acidissiminol_RT8										7.654951				7.533279				7.334542		7.314151					Acidissiminol_RT8	HMDB:HMDB38618	C 25H 31NO 3	393.2	15.67	0.73
Gliovictin_120183_RT1	5.703886	5.949341	5.525304	6.196845	6.478559	4.93694				5.481617	4.880546	5.21796		4.920899	5.724964	6.01257	5.975994	5.044626							Gliovictin_120183_RT1	INCHIKEY:WXIJHVRXTHDGKV-HZPDHXFCSA-N	C 16H 22N 2O 3S 2	354.1	8.19	0
NCGC00160291-01!Tropan-3-yl-carboxylic acid (2-hydroxy-1-phenyl)-ethyl ester	6.567104	6.804917	6.820717	6.286943	6.542081	7.014709				4.36403			6.900096	6.856127	7.179191	6.348436	7.172806	7.329181	6.014443						NCGC00160291-01!Tropan-3-yl-carboxylic acid (2-hydroxy-1-phenyl)-ethyl ester	INCHIKEY:YUQDHODIJULBAQ-IRHLINNNSA-N	C 17H 23NO 3	289.2	14.56	0
2,6-Dimethoxy-1,4-benzoquinone_RT8							8.504393		8.40283	8.645658				8.043072		8.211669	8.362712	7.743879							2,6-Dimethoxy-1,4-benzoquinone_RT8	HMDB:HMDB29673	C 8H 8O 4	168	8.95	0.11
6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT4	7.165458	7.076097	7.08189	7.173282			5.410201	4.838675		7.059713				7.22687	7.153963	7.118898	7.51793	7.543091	7.431037	7.449221	7.37035	7.387693	6.977901		6-Ethyl-4-methyl-3E,5E,7E-decatriene_RT4	INCHIKEY:XVFSRVJYTDFHHZ-GCMZYXHCSA-N	C 13H 22	178.2	25.23	0.07
Montelukast_RT5	5.971567	6.046783	5.528409	5.354291	6.314334	6.121433	7.067451	7.730033	7.226154	7.316696	7.58621	7.606678	6.914117	7.168806	5.898926	6.164956	6.040287	6.104125	7.727818	7.304667	7.039434	7.415283	7.932035	7.639645	Montelukast_RT5	HMDB:HMDB14614	C 35H 36ClNO 3S	585.2	12.17	0
D-Glycero-D-galacto-heptitol	6.494617	6.406919	6.249429	6.260777	6.431129	6.584864	6.860918	7.384074	7.044875	8.27027	6.925922	6.646868	6.163219	5.934124	5.878198	6.724073	7.27577	7.523973	6.8203	8.564363	6.794815	8.38825	7.333176	6.563221	D-Glycero-D-galacto-heptitol	HMDB:HMDB33750	C 7H 16O 7	212.1	20.76	0.06
1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2		6.414035	7.310798	5.149363						5.398934			7.835146	7.490197	7.491754				7.159419	6.097606	5.890527				1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2	INCHIKEY:QIHVXBHEEVTVOD-GQSXMAELSA-N	C 46H 79O 8P	790.6	17.05	0
CD 1790_RT1	7.435304	7.859293	7.976104	7.617013	8.182181	7.513756	7.875254	7.629723	8.056506	7.281255	6.929352	6.649109	5.358739	6.764961	7.834063	8.277041	7.641047	7.498132	8.687592	6.898882	6.961969	8.005033	7.419411	6.480034	CD 1790_RT1	HMDB:HMDB60809	C 25H 27N 7O 3	473.2	1.26	0.31
Tritolyl phosphate_RT16														7.476323											Tritolyl phosphate_RT16	CASNO:1330-78-5	C 21H 21O 4P	368.1	28.89	0.47
PI 30:7_RT1																				6.643075			6.910527	6.677767	PI 30:7_RT1	INCHIKEY:PBKSLNRYGAQXHF-LQSNRVIZSA-N	C 39H 61O 13P	768.4	10.88	0.06
PS(16:1(9Z)/0:0)	4.883936		6.519322				6.318606	7.580297	6.649134	7.185027	7.226516	7.314041	6.470707	6.409681	6.230963			6.752554	6.574821	6.999992	7.914345	6.654605	7.424888	7.03154	PS(16:1(9Z)/0:0)	INCHIKEY:XSJRZJQMAINRKX-KGMDJONISA-N	C 22H 42NO 9P	495.3	8.71	0
PC(14:1(9Z)/P-16:0)_RT1		6.805002	7.080643		7.030812			7.167344											7.309663	6.222003		6.459018			PC(14:1(9Z)/P-16:0)_RT1	HMDB:HMDB07928	C 38H 74NO 7P	687.5	14.43	0.52
Dimebon_RT1	6.525964	7.142918	6.93112	7.442726	7.318542	7.42805	5.102442	4.832916	5.778738	6.368235		6.785663	7.199934	7.209874	6.673933	7.089894	7.274926	6.86859	7.059218			6.493523	6.308792	5.830312	Dimebon_RT1	CASNO:3613-73-8	C 21H 25N 3	319.2	8.04	0.01
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phosphoserine_RT2	6.875515	6.709342	6.832707	6.804058	7.138881	6.938759	7.124276	4.938804	6.042178	5.538685	6.224528	6.710951	6.838663	7.05318	7.225249	7.244395	6.982413	7.000721	6.779968	6.853559	7.143972	7.010151	6.940447	5.815649	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phosphoserine_RT2	CASNO:1178882-56-8	C 26H 44NO 9P	545.3	7.6	0.15
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT5	7.819161			8.555058	8.627219					8.194482	7.853923	7.585446	8.084464		8.562727	7.860448	8.775679		7.321708				8.192313	7.591472	3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT5	INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N	C 21H 20O 13S	512.1	6.62	0.3
Cyclopassifloic acid B																					6.672663				Cyclopassifloic acid B	HMDB:HMDB38388	C 31H 52O 6	520.4	15.12	0.47
NCGC00178646-02!2,4-dihydroxyheptadecyl acetate_RT10														6.727971											NCGC00178646-02!2,4-dihydroxyheptadecyl acetate_RT10	INCHIKEY:ZBVKFVTUHVIICH-UHFFFAOYSA-N	C 19H 38O 4	330.3	21.95	0.47
MLS001076089-01!		7.721755			7.650048	7.535907		6.529555				6.587311			7.352103		6.996803	8.625015			6.862738			6.791363	MLS001076089-01!	INCHIKEY:NBMKJKDGKREAPL-DVTGEIKXSA-N	C 22H 29ClO 5	408.2	7.25	0.53
Hydroxypropyl cellulose_RT4										4.961895									5.605717	6.241679	5.4757	6.828889	5.897655	4.705204	Hydroxypropyl cellulose_RT4	HMDB:HMDB32337	C 16H 11NO 3	265.1	11.67	0
11E-Tetradecen-1-ol_RT9	7.894343		7.916989	7.945609	7.984715	7.629886				8.039899	7.618505	7.740046	7.554702			7.911021		8.182317		8.240654				7.937518	11E-Tetradecen-1-ol_RT9	INCHIKEY:YGHAIPJLMYTNAI-ONEGZZNKSA-N	C 14H 28O	212.2	25.39	0.35
N-Acetyl-D-glucosaminyldiphosphodolichol_RT3	6.492277	6.262427	6.368015	6.516656	6.497428	5.809532	5.647		5.410726		5.566693	4.903987	5.632513	6.078204	6.389041	6.415068	6.436111	5.923647	6.038661	5.451708	4.513312				N-Acetyl-D-glucosaminyldiphosphodolichol_RT3	HMDB:HMDB01445	C 23H 43NO 12P 2	587.2	8.8	0
Dinor-PGE2_RT1		6.577686		6.769242										7.262972	7.018517		7.188648	7.267508				4.899714			Dinor-PGE2_RT1	INCHIKEY:KEULKCWSUHLQGJ-ZRXREZFBSA-N	C 18H 28O 5	324.2	7.24	0.16
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT9														7.104569											(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT9	HMDB:HMDB34555	C 31H 50O 2	454.4	17.18	0.47
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside_RT5	6.966235		7.291443	7.070571	8.042828	6.909213					8.089001	8.452391		7.752133		8.949896	7.766137	7.03779	8.299591					8.281187	2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside_RT5	HMDB:HMDB38381	C 16H 24O 9	360.1	13.37	0.52
Propyl 1-(propylsulfinyl)propyl disulfide_RT1					5.522373		7.120776	6.327988		5.601682									6.927493	7.112555			6.774064	6.747849	Propyl 1-(propylsulfinyl)propyl disulfide_RT1	HMDB:HMDB33071	C 9H 20OS 3	240.1	5.38	0.07
Capsiamide_RT2									7.092248							5.803885									Capsiamide_RT2	HMDB:HMDB40940	C 17H 35NO	269.3	15.83	0.5
PE 36:10_RT1													6.723383												PE 36:10_RT1	INCHIKEY:ALLLPIZDKYFJFC-YRVRKCBTNA-N	C 41H 62NO 8P	727.4	11.78	0.47
3-deoxy-D-glycero-hexo-2,5-diulosonic acid_RT4				6.918098	7.281289			7.707589	7.427052		7.210864		7.220723		7.131384		7.003296		7.354807	6.960577	7.34404		7.313983	7.308849	3-deoxy-D-glycero-hexo-2,5-diulosonic acid_RT4	INCHIKEY:IBGYNIRCYXIAON-VKHMYHEASA-N	C 6H 8O 6	176	9.88	0.3
16-Hydroxy-3-oxo-12-oleanen-28-oic acid_RT2																						6.444589			16-Hydroxy-3-oxo-12-oleanen-28-oic acid_RT2	HMDB:HMDB40618	C 30H 46O 4	470.3	13.26	0.47
Enterocin L50_RT3	6.124195	6.49642	6.073735	5.565507	6.30599	6.614934	6.767687	6.965381	6.753002	7.125926	6.873088	7.183373	5.647064	6.559321	6.454353	6.16433	5.996778	5.843419	7.14587	6.799166	7.166054	6.453483	6.628727	6.437708	Enterocin L50_RT3	HMDB:HMDB38285	C 30H 33Cl 2F 3N 2O 2	580.2	10.13	0
tridecyl butyrate_RT15			8.309394				8.449436										8.421814	8.390732			8.492576				tridecyl butyrate_RT15	INCHIKEY:AAEAAZAPXYHUIW-UHFFFAOYSA-N	C 17H 34O 2	270.3	25.1	0.42
14alpha-Hydroxypaxilline_RT4	7.277902	6.970819	7.142025	6.766181	7.10737	7.205696	6.947617	6.890187	6.972841	6.90291	6.640667	6.676085		6.481191	6.54736	7.327066		7.027026	6.864772	6.946659	6.817016	6.931311	6.820546	6.723686	14alpha-Hydroxypaxilline_RT4	HMDB:HMDB40978	C 27H 33NO 5	451.2	13.8	0.09
4-(2-Aminoethyl)benzenesulfonyl fluoride_RT1	7.058492	6.834681	7.049856	6.959643									6.68441			6.698393		6.81918							4-(2-Aminoethyl)benzenesulfonyl fluoride_RT1	CASNO:34284-75-8	C 8H 10FNO 2S	203	0.94	0
2-Butyl-3-phenyl-2-propen-1-al_RT1	7.584427	7.157389	8.34664	8.162432	7.921793	7.573352	7.113914	7.008992	8.048131	7.230365			6.621367	8.074436	8.642777	7.535868	7.541812	7.76572	7.361955		7.411384	8.468577	8.358809	8.746922	2-Butyl-3-phenyl-2-propen-1-al_RT1	HMDB:HMDB37292	C 13H 16O	188.1	1.21	0.03
SQDG 30:7_RT3							7.510259	7.06842												7.140033				7.208745	SQDG 30:7_RT3	INCHIKEY:WIGXGYBKLOPRPZ-MXSGSGSESA-N	C 39H 60O 12S	752.4	13.74	0.23
(-)-Spongiane-15,16-diol_RT4	7.117933	7.332211	7.15351		7.492071	7.552754	7.274959		7.220662	7.230346	6.422579	6.73981		6.800959	6.720173			7.314949	7.266255		8.016508			7.191365	(-)-Spongiane-15,16-diol_RT4	INCHIKEY:PEBMMHIALJNROU-LOCFQOHQSA-N	C 20H 34O 3	322.3	14.16	0.72
Oxolinic acid	5.985745	4.788247	5.366515	5.177475	6.461483	5.203782									5.003945	6.708402	4.782344								Oxolinic acid	CASNO:14698-29-4	C 13H 11NO 5	261.1	2.06	0.08
Quinocarmycin			6.459748											6.84317	6.574712		4.81137				4.788573				Quinocarmycin	CASNO:84573-33-1	C 18H 22N 2O 4	330.2	5.55	0.09
2,5-dimethyl-dodecanoic acid_RT10		8.467431			8.503132										8.483575										2,5-dimethyl-dodecanoic acid_RT10	INCHIKEY:ABQDDNHUZOOWMZ-UHFFFAOYSA-N	C 14H 28O 2	228.2	22.71	0.66
PS(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))	6.427514	6.673042	6.570002	6.577362	6.715607	6.795878							6.327898	6.637607	6.621188	5.72882	5.81933	6.408399							PS(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))	INCHIKEY:UOWDVCNOSGDDIA-XOVUGNEHSA-N	C 44H 72NO 10P	805.5	13.33	0
Kahweol_RT3			6.561823												7.102829										Kahweol_RT3	HMDB:HMDB35602	C 20H 26O 3	314.2	11.71	0.52
Phosphonic acid, (2-chloroethyl)-_RT5		9.595883	9.665646	9.800859											9.755243										Phosphonic acid, (2-chloroethyl)-_RT5	CASNO:16672-87-0	C 2H 6ClO 3P	144	10.87	0.39
1,3,4,6-Tetra-O-acetyl-.beta.-D-mannopyranose	6.732782	6.61245	6.941502	6.710622	6.780429	6.761225	9.271403	9.252391	9.273475	9.408886	8.943708	9.22443	8.721644	8.908159	9.13152	6.710647	7.115902	9.218192	7.037205	6.939528	9.291348	9.207662	7.436061	9.015728	1,3,4,6-Tetra-O-acetyl-.beta.-D-mannopyranose	CASNO:18968-05-3	C 14H 20O 10	348.1	1.26	0
1a,1b-dihomo-PGJ2_RT7								8.065704																	1a,1b-dihomo-PGJ2_RT7	INCHIKEY:BVXBMWOFDUUSEM-VADMTLSYSA-N	C 22H 34O 4	362.2	19.09	0.47
Kaempferol 3-sophoroside-7-alpha-L-arabinofuranoside		6.66819	6.296295		6.869946		7.431597	7.377357	7.573962	7.890456	7.058362	7.563916	6.926935	5.102224	6.704423	6.409093			6.903167	6.921521	7.149604	7.483369	7.450622	6.990328	Kaempferol 3-sophoroside-7-alpha-L-arabinofuranoside	INCHIKEY:CMTMRXGGKFFOGD-UHFFFAOYSA-N	C 32H 38O 20	742.2	1.25	0.01
2,3-Dinor-TXB2_RT7	6.843813	6.88379	7.349086	7.084401	7.28902	5.78965	7.326764	7.208217			7.369812	6.966642			6.945233	7.607297	7.524335	6.991678	7.663924		7.630505	7.53452			2,3-Dinor-TXB2_RT7	HMDB:HMDB02904	C 18H 30O 6	342.2	16.05	0.64
I-Urobilin_RT4	7.58993			7.177925	7.470544	7.018974																			I-Urobilin_RT4	HMDB:HMDB04160	C 33H 42N 4O 6	590.3	14.83	0.04
CerP 40:5	5.239482	5.228435	5.68403				6.394522	5.863863	6.044966	6.710509	6.086467	6.441357			4.664024	5.748668	5.995007	6.171304	4.94243		5.328032	5.291316	5.744181	6.500595	CerP 40:5	INCHIKEY:FJVPFJUNWAGANB-CXNKHHQDSA-N	C 40H 72NO 6P	693.5	15.53	0
PS(P-18:0/18:0)_RT1	5.822159	5.877478	5.952759		5.284361	5.682204		6.603049	6.082325	6.566909	5.989862	6.248029		5.183151	5.258541	5.903103	5.887144	5.96023	6.129652	6.447833	6.608073	5.972359	6.312481	5.918323	PS(P-18:0/18:0)_RT1	INCHIKEY:LUACNSMEYWBEHO-AFPNGVDTSA-N	C 42H 82NO 9P	775.6	14.44	0.01
PE 38:10_RT1							6.94753	6.476592	6.985871	5.68992	6.677881	6.001988	6.31599	5.688672	6.156883				6.776414	6.226463	6.537946	6.945026	6.803528	6.531311	PE 38:10_RT1	INCHIKEY:YAAKSDUNSVRAPY-XPGNTNPONA-N	C 43H 66NO 8P	755.5	9.51	0
11alpha-(4-dimethylaminophenyl)-1alpha,25-dihydroxyvitamin D3 / 11alpha-(4-dimethylaminophenyl)-1alpha,25-dihydroxycholecalciferol							6.51845			6.640594			7.208231	6.187887			7.63169		4.201156		7.189708				11alpha-(4-dimethylaminophenyl)-1alpha,25-dihydroxyvitamin D3 / 11alpha-(4-dimethylaminophenyl)-1alpha,25-dihydroxycholecalciferol	INCHIKEY:GDNQZMLEQWMCOA-JPCHMBIYSA-N	C 35H 53NO 3	535.4	14.18	0.63
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_RT7	7.556938	8.113322	7.730499	7.612619	6.839408	7.150011	7.925121	8.098839	8.037023	8.096698	7.558088	8.226585	6.511213		6.645235	7.86942	7.665418	7.574164	7.696089	7.805666	8.082526	8.050677	7.574731	7.575125	(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_RT7	INCHIKEY:MTWJEFNRVOYKJI-ZIAGYGMSSA-N	C 16H 28O 3	268.2	16.15	0
Zopiclone_RT5				7.877511														8.205103	8.101466	8.024303				6.7816	Zopiclone_RT5	CASNO:43200-80-2	C 17H 17ClN 6O 3	388.1	23.72	0.25
Cyanidin 3-lathyroside_RT1						6.811396								6.664366											Cyanidin 3-lathyroside_RT1	INCHIKEY:ZPPQIOUITZSYAO-HVHHODJLSA-O	C 26H 29O 15	581.2	5.98	0.55
PI(18:3(6Z,9Z,12Z)/16:0)_RT4				7.298897														7.665955							PI(18:3(6Z,9Z,12Z)/16:0)_RT4	INCHIKEY:PYAOWRRAKXBBTO-LADZSAMRSA-N	C 43H 77O 13P	832.5	13.93	0.53
MLS000028683-01!PROCATEROL HYDROCHLORIDE_RT2	5.769875						5.024434	5.669062	5.308678	5.676637		6.029114			5.264436	5.808184			6.409135	6.270989	4.984768	5.705243			MLS000028683-01!PROCATEROL HYDROCHLORIDE_RT2	INCHIKEY:AEQDBKHAAWUCMT-UHFFFAOYSA-N	C 16H 23ClN 2O 3	326.1	16.18	0.28
SQDG 31:4							5.834478	5.876247	6.258196	5.435443	5.86084	5.60749							5.493787	5.975212	6.50662	6.4867	6.266336	6.034747	SQDG 31:4	INCHIKEY:YNCUMJDNQQEFHO-BGQQNABPSA-N	C 40H 68O 12S	772.4	12.77	0
PS(16:1(9Z)/18:2(9Z,12Z))			6.574259												5.297599										PS(16:1(9Z)/18:2(9Z,12Z))	HMDB:HMDB12369	C 40H 72NO 10P	757.5	15.61	0.5
6-Hydroxy-7-methoxycoumarin_RT1															7.028265			6.838666							6-Hydroxy-7-methoxycoumarin_RT1	CASNO:776-86-3	C 10H 8O 4	192	6.93	0.55
DG(15:0/14:0/0:0)_RT1	7.077351	7.082356	7.293192	6.643689	7.073987	7.116252	6.555691	6.794044	7.942418	5.698398	6.650615	6.594911	6.510767	6.757566	6.932393	7.149974	7.329813	7.503715	7.214071	7.244195	7.184722	7.237497	7.343297	6.794772	DG(15:0/14:0/0:0)_RT1	HMDB:HMDB07066	C 32H 62O 5	526.5	11	0.07
PGE1 alcohol_RT2		7.106352				6.992629																			PGE1 alcohol_RT2	INCHIKEY:CMHCOGHTKXUQKW-KOAZGICHSA-N	C 20H 36O 4	340.3	9.6	0.55
Cyclointegrin_RT2										7.602234		8.107315				7.160988	6.777627			7.15004					Cyclointegrin_RT2	HMDB:HMDB30686	C 21H 20O 6	368.1	10.22	0.05
Tributyl phosphate_RT2											7.456426							7.717247	7.544209				7.789708		Tributyl phosphate_RT2	CASNO:126-73-8	C 12H 27O 4P	266.2	13.38	0.74
1,3-Octadiene_RT7	8.258429																								1,3-Octadiene_RT7	HMDB:HMDB40966	C 8H 14	110.1	22.7	0.47
Kamahine C_RT3		7.699784		7.402393				7.71631				7.243517		6.289956	7.88554				6.817792	7.779408	7.643146				Kamahine C_RT3	HMDB:HMDB38935	C 14H 20O 5	268.1	15.92	0.41
2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan_RT2							7.745557	7.827275	7.646317				7.159109								8.458721	6.428357	7.303791		2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan_RT2	HMDB:HMDB40927	C 19H 26O 3	302.2	11.37	0.03
5,9-Epidioxy-3-hydroxyergost-7-en-6-one_RT3	6.487544	6.280989	6.377637		5.718646	6.819154	6.846056		6.931462				7.210938	6.543808	6.799375	6.791752	6.877383	7.440858	5.657249	6.957762	6.99309		4.997516		5,9-Epidioxy-3-hydroxyergost-7-en-6-one_RT3	HMDB:HMDB32667	C 28H 44O 4	444.3	15.12	0
Catechin 3',5-diglucoside							6.447834	6.334246	6.458312	6.625791	7.164443	6.935657							6.672095	6.57451	6.288317	6.324323	7.078668	6.775623	Catechin 3',5-diglucoside	HMDB:HMDB37951	C 27H 34O 16	614.2	13.86	0
2-Decarboxyphyllocactin_RT2	7.085659	7.104228	7.053349	6.961857	6.846038	6.855925	7.472825	7.458021	7.28578	7.515043	7.138051	7.494415	6.946231	7.120261	7.161034	7.255713	7.20185	7.202195	7.512265	7.45595	7.368705	7.888566	7.599316	7.429462	2-Decarboxyphyllocactin_RT2	HMDB:HMDB36379	C 26H 29N 2O 14	593.2	16.56	0
4,6'-Dimethoxy-2'-hydroxychalcone_RT1					5.118058			6.668617		7.831211					5.474373				6.741711		6.708497				4,6'-Dimethoxy-2'-hydroxychalcone_RT1	CASNO:86788-61-6	C 17H 16O 4	284.1	7.93	0.41
PA 27:5				4.887587				4.471264	6.371687	6.774589	5.728434			6.359098								6.892592	6.721726	6.490042	PA 27:5	INCHIKEY:PNHJAFCQQVKHQY-QWHXXDSXNA-N	C 30H 49O 8P	568.3	9.66	0.01
3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid_RT2	6.71722	6.668295	6.701398	6.566661	6.228443	6.326046							5.542068	5.866718	6.650058	6.097433	5.2848	5.859465							3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid_RT2	INCHIKEY:PPMPLIBYTIWXPG-NYYLSYLQSA-N	C 26H 48O 9	504.3	10.23	0
PC(O-12:0/O-12:0)_RT3	5.936613	5.674613	5.733086	6.409355	5.999209		6.414917	6.264143	6.390371	6.673374	6.467319	6.486399		6.435685	6.51205	6.483721	6.62444	6.425202	6.162484	6.174903	6.022588				PC(O-12:0/O-12:0)_RT3	INCHIKEY:MIOIPSRFEJKMJG-JGCGQSQUSA-N	C 32H 68NO 6P	593.5	17.24	0
Histidinal_RT10			7.907546						8.357338										8.612297		8.563079				Histidinal_RT10	HMDB:HMDB12234	C 6H 9N 3O	139.1	17.36	0.07
Ambanol_RT2	4.971801	5.067291	7.138768	5.462114	6.980655	6.015196	7.441812	7.147198	6.043823	7.531281	6.469486	7.208947	5.010563	5.061628	5.968876	5.197478	4.614927	5.487362	7.413754	7.101294	7.170064	6.990288	7.181942	7.26917	Ambanol_RT2	INCHIKEY:DORQFPCYGCVJIH-UHFFFAOYSA-N	C 19H 16O 6	340.1	11.26	0
MG(16:0/0:0/0:0)_RT2	6.512454	6.904794	6.930232	7.092446	7.00807	6.848399	7.184865	7.336748	6.788917	6.277059	5.554335	5.98589	7.330868	6.88465	7.068982	6.783053	6.83106	7.035535	7.092099	7.388136	6.9506	7.196329	7.220313	6.585611	MG(16:0/0:0/0:0)_RT2	HMDB:HMDB11564	C 19H 38O 4	330.3	11.95	0
8Z-Pentadecenyl acetate_RT5	5.863173		6.38436		6.078806		6.460677		5.909906				5.731165	5.438666	5.894016	6.359444	6.101712	6.233945	6.56189	6.622194	6.329883	6.603525	6.362236	5.79034	8Z-Pentadecenyl acetate_RT5	INCHIKEY:JRJANTMCKLVXCF-HJWRWDBZSA-N	C 17H 32O 2	268.2	11.93	0.02
NCGC00169136-03!_RT2							6.17096	5.823228	5.840371	5.284398	5.643212	5.108366		5.498014					6.42768	6.059562	5.726702	6.354498	6.122451	5.91758	NCGC00169136-03!_RT2	INCHIKEY:SNMGCHVOXFNCCF-UHFFFAOYSA-N	C 20H 16O 6	352.1	11.91	0
(-)-Shinpterocarpin_RT6	4.991458						6.451093	7.457061	6.745723	6.918012	7.216015	6.92232		4.220646		5.222706			5.835336	6.729826	6.962839	4.836514	6.534794	7.035238	(-)-Shinpterocarpin_RT6	HMDB:HMDB41167	C 20H 18O 4	322.1	15.76	0
Neurodazine_RT1	7.258184	7.495442	7.171273	7.163363	6.617567	7.357711	6.903487	7.075837	6.942788	7.349996			7.167966	7.349167	7.243266	6.857439	6.959885	7.022839	7.185277	7.178341	7.136783				Neurodazine_RT1	CASNO:937807-66-4	C 27H 21ClN 2O 3	456.1	6.26	0
Raltegravir (MK-0518)_RT2								8.176277	6.887383			7.03695							6.814637	7.684062	7.348098	5.299884	6.989183	6.903602	Raltegravir (MK-0518)_RT2	INCHIKEY:CZFFBEXEKNGXKS-UHFFFAOYSA-N	C 20H 21FN 6O 5	444.2	13.99	0.01
Physalolactone C_RT3	5.041937	4.76381	6.095997											6.296821	5.765767										Physalolactone C_RT3	INCHIKEY:BSLUVQZIEQFEOT-UHFFFAOYSA-N	C 28H 37ClO 7	520.2	10.69	0.02
PG(O-16:0/20:4(5Z,8Z,11Z,14Z))	7.417859	7.178028	7.279968	7.27668	7.303086	7.296928	7.51313	8.06719	7.182652	7.108651		5.784086	7.320407			7.306047	7.198884	7.185204	7.896555	8.317375	8.50851	8.343288	8.432783	7.675499	PG(O-16:0/20:4(5Z,8Z,11Z,14Z))	INCHIKEY:FDTWAXVDPVXUJI-BRHHLFQVSA-N	C 42H 77O 9P	756.5	13.96	0
PI(P-20:0/17:1(9Z))			5.873075	6.467339	6.641902		6.447801	4.807337					7.083148	6.618748	6.478768	6.478608			7.42506	6.94272	7.377206	7.314512	7.061874	6.534049	PI(P-20:0/17:1(9Z))	INCHIKEY:WVCQPLPBXPPPBY-PZIOZPKXSA-N	C 46H 87O 12P	862.6	14.85	0
Nebularine	6.098413	6.530172	6.256612	5.531057	6.577	6.174247	6.748611	6.08289	6.51009	6.196696		5.159619	6.637127	6.762337	6.807235	6.691308	5.69478	6.078959	5.592352	5.62267	6.018012	6.22731	6.144585	5.022514	Nebularine	HMDB:HMDB29956	C 10H 12N 4O 4	252.1	6.18	0.06
3'-Hydroxy-T2 Toxin_RT1			5.49996	5.662314	5.720614		8.123755	8.165256			8.295429	7.969426	6.246694	5.441517	5.679814	5.807335	6.159232	6.301881	7.933547			8.075165			3'-Hydroxy-T2 Toxin_RT1	HMDB:HMDB36601	C 24H 34O 10	482.2	9.15	0.5
1-Isothiocyanato-8-(methylthio)octane_RT3	6.656918	6.772348	7.44943	5.117823	5.102107	5.193233	6.429481	6.835703	6.93047	6.893275	6.592456	6.260816		6.934832	6.487988	6.60759	7.0586	7.112378	6.89588	7.001112	6.877904	6.617364	6.694486	5.732259	1-Isothiocyanato-8-(methylthio)octane_RT3	HMDB:HMDB38447	C 10H 19NS 2	217.1	16.12	0.01
Pelargonidin 3-p-coumarylglucoside_RT4							7.051419						7.036692												Pelargonidin 3-p-coumarylglucoside_RT4	INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O	C 30H 27O 12	579.2	11.78	0.56
Scilliroside_RT3	6.812562	6.463234	6.63073	6.396781	6.638279										6.535963	7.098958	6.608021	6.454263	4.283005		4.899073				Scilliroside_RT3	INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N	C 32H 44O 11	604.3	10.95	0
Micromonal				7.192605	7.166682	7.308951								6.993608					7.07261						Micromonal	INCHIKEY:FJWGLEVADWWUFR-NJTXIUSISA-N	C 40H 56O 3	584.4	15.89	0
3,6,7-Trimethoxyphenanthroindolizidine_RT3		7.345411	7.289289	7.015959			7.285247	7.324163	6.910922	7.441324	6.749945	7.125812		6.984855	7.056044	7.349134	7.441718	7.444511		7.397268	7.315693	7.358044	7.016276	7.006031	3,6,7-Trimethoxyphenanthroindolizidine_RT3	CASNO:84416-04-6	C 23H 25NO 3	363.2	15.99	0.3
Tetradecanoylcarnitine_RT7														6.742722											Tetradecanoylcarnitine_RT7	HMDB:HMDB05066	C 21H 41NO 4	371.3	21.8	0.47
Furaltadone_RT2		7.203456	6.59922	6.585145	7.611731								7.243311		7.754704		6.504039				7.527029		7.758986	7.716581	Furaltadone_RT2	CASNO:139-91-3	C 13H 16N 4O 6	324.1	2.55	0.32
Cluster of BMS-253653-MA omapatrilat metabolite, methyl acrylate derivative	6.163382	5.740765	6.211614	5.903252	6.349111	6.393078	6.891139	6.736966	5.997983	7.315746	6.967715	6.734749	6.348356	6.23312	6.600347	5.985204	6.1194	6.221793	7.074585	7.211995	7.314731	6.523728	5.95298	6.635038	Cluster of BMS-253653-MA omapatrilat metabolite, methyl acrylate derivative	CASNO:959065-57-7	C 23H 30N 2O 7S 2	510.1	6.18	0
BMS-253653-MA omapatrilat metabolite, methyl acrylate derivative	6.163382	5.740765	6.211614	5.110526	6.301395	6.393078		6.736966		7.315746	6.967715		5.702447	5.967287	6.332654			4.462869	7.074585			6.523728			BMS-253653-MA omapatrilat metabolite, methyl acrylate derivative	CASNO:959065-57-7	C 23H 30N 2O 7S 2	510.1	6.18	0.42
Palmidin A_RT1			5.411509	5.826927	5.366352		6.891139	6.736966	5.997983	7.315746	6.967715	6.734749	6.237102	5.893787	6.263207	5.985204	6.1194	6.21416	7.074585	7.211995	7.314731	6.523728	5.95298	6.635038	Palmidin A_RT1	HMDB:HMDB34038	C 30H 22O 8	510.1	6.22	0
8-Hydroxy-6-docosanone_RT2								4.885475											4.554184	6.327977		5.023695			8-Hydroxy-6-docosanone_RT2	HMDB:HMDB35655	C 22H 44O 2	340.3	20.65	0.38
12,20-DiHETE_RT3	8.632261	8.698606	7.290106	7.608822			7.17635		7.623234							8.760082	7.284741	8.143584				7.205781			12,20-DiHETE_RT3	HMDB:HMDB60105	C 20H 32O 4	336.2	11.33	0.01
Celecoxib_RT3							7.907078	7.127267				6.705542			6.493574							7.488146	6.77991	4.685722	Celecoxib_RT3	CASNO:169590-42-5	C 17H 14F 3N 3O 2S	381.1	14.08	0.1
1,2,4,5,7-Pentathiocane_RT1				7.236218					7.332383	7.669255	7.926251	7.662348				6.666026	7.893196		7.583619		7.622135	7.529141	7.559165		1,2,4,5,7-Pentathiocane_RT1	HMDB:HMDB39431	C 3H 6S 5	201.9	2.04	0.07
20:2(7Z,14Z)_RT7														5.476918	5.8174	5.378288					6.589022				20:2(7Z,14Z)_RT7	INCHIKEY:LYJCLHKKCLWCLC-ZBXVJARNSA-N	C 20H 36O 2	308.3	20.73	0.43
Indole-3-acetic-acid-O-glucuronide_RT2	6.00058	6.550434	5.890583	5.906081			6.153472	5.9124	5.447194	6.06702	7.264383	7.020638			4.22642				6.291533	6.636262	6.34914			6.382909	Indole-3-acetic-acid-O-glucuronide_RT2	HMDB:HMDB60001	C 16H 17NO 8	351.1	4.06	0
PS(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1			6.942754																						PS(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1	INCHIKEY:RSBNBTAGNMMFRQ-SDKIDOJOSA-N	C 42H 72NO 9P	765.5	13.76	0.47
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine_RT1			7.38107	7.474277	7.46409	7.125624	6.735096	6.887408		6.989373	6.516316		6.699495	6.821038						7.275931					gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine_RT1	HMDB:HMDB40515	C 11H 15N 3O 7	301.1	7.77	0.07
N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT1											7.049784	7.163593													N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT1	HMDB:HMDB41142	C 18H 25NO 2	287.2	0.54	0.01
Prostaglandin D2 methyl ester_RT1																	6.734295				6.394371				Prostaglandin D2 methyl ester_RT1	CASNO:49852-81-5	C 21H 34O 5	366.2	8.33	0.54
Sulfaphenazole_RT4							6.866223	6.551214		6.840804		5.972397							6.526709	6.816281	5.173029	6.747303	5.186696	6.307042	Sulfaphenazole_RT4	CASNO:526-08-9	C 15H 14N 4O 2S	314.1	15.96	0.04
N-Acetylcadaverine	6.236809	6.148687	6.056253	6.393746	6.012668	6.017081	6.202565	6.229483	6.15436	6.100062	5.960024	5.91533	5.320852	6.171077	6.376072		6.383042	6.203537	6.162213	6.351257	6.279027	6.19538	6.364729	6.296412	N-Acetylcadaverine	HMDB:HMDB02284	C 7H 16N 2O	144.1	5.55	0.76
BL II	6.203225	6.315616	6.294054	6.685191		6.11675				4.982177						6.971278	6.864695	6.576289							BL II	HMDB:HMDB39565	C 28H 22O 12	550.1	8.54	0
1,3-Octadiene_RT8																8.345531		8.545991							1,3-Octadiene_RT8	HMDB:HMDB40966	C 8H 14	110.1	23.86	0.02
TG(12:0/16:0/19:1(9Z))[iso6]							5.459876	5.214248	5.824472	7.091842	6.39918	6.44908							5.160404	7.074788	6.502779	5.737018	5.59288	6.554926	TG(12:0/16:0/19:1(9Z))[iso6]	INCHIKEY:LASDNVBISDTJAD-ITQMVGCCSA-N	C 50H 94O 6	790.7	11.03	0
MLS001142709-01!(2S)-3-(4-hydroxyphenyl)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]propanoic acid	6.764506	7.204283	6.637617	7.0351	7.120606	7.395544	7.269949		7.16519	7.216878	6.72714			6.664839	7.438766	6.540915	7.128648	6.912087			7.152736	7.243965		6.77968	MLS001142709-01!(2S)-3-(4-hydroxyphenyl)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]propanoic acid	INCHIKEY:DVWSPEXVOFZTQT-ZEQRLZLVSA-N	C 27H 35N 3O 7S 2	577.2	7.5	0.84
Methyl nicotinate_RT1			7.09065		7.043669	6.750511		7.265069	6.532871	6.965295	7.054114	7.883123	8.898379		8.26852			7.351995	7.094215		7.41322	7.289188	7.561809	7.497457	Methyl nicotinate_RT1	HMDB:HMDB29806	C 7H 7NO 2	137	1.32	0.26
Diphylloside B	6.327734	6.340469	6.305816	5.28564	6.583346	6.434978	6.750604	6.952791	6.710935	6.907246	6.577363	6.787742		6.117138	6.400595	6.36603	6.288621	6.273252	6.772083	6.679874	6.719855	6.007504			Diphylloside B	INCHIKEY:ABEPLDYBWOKMCT-PUWSOPCHSA-N	C 38H 48O 19	808.3	11.3	0.01
6-decynoic acid_RT8				9.214028			9.001043		8.888437				9.143368	9.173246		8.834218		9.477668	9.520282	9.495275		9.098443	9.008293	9.308844	6-decynoic acid_RT8	INCHIKEY:XIUHDBVNWYNTKY-UHFFFAOYSA-N	C 10H 16O 2	168.1	25.11	0.21
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT6							6.514324		5.032375											5.137356	4.999249	6.262587	5.160472	6.118311	PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT6	INCHIKEY:KSRURLYJRNYEOH-SHHFQLSYSA-N	C 47H 82NO 8P	819.6	20.71	0.02
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))_RT1								6.861049												6.435139					PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))_RT1	HMDB:HMDB08501	C 46H 76NO 8P	801.5	11.47	0.53
CerP 28:0									7.143167				7.208231			8.081476	7.707553				6.447526				CerP 28:0	INCHIKEY:KKMUWYAZZYLMQT-RRPNLBNLSA-N	C 28H 58NO 6P	535.4	14.74	0.1
9,12,13,TriHODE_RT14							7.885467	7.566601	7.28756	7.26425														7.13545	9,12,13,TriHODE_RT14	INCHIKEY:MKYUCBXUUSZMQB-NMABCHCUSA-N	C 18H 32O 5	328.2	17.53	0
Quinoline-4,8-diol	6.805649	6.988595	6.614591	7.150177	7.585688	6.582126	7.463198	7.010002	7.325598	7.560669	7.159423	7.413718	6.768507	6.718409	7.145109	7.354519	7.535522	7.048858	7.468941	7.913981	7.252582	7.575441	7.203927	6.857432	Quinoline-4,8-diol	HMDB:HMDB60289	C 9H 7NO 2	161	1.24	0.12
4-hydroxyalprazolam_RT3	7.554246	7.912917	7.552032	7.744763	7.373283	7.582741	7.277253	7.326274	7.027703	6.862962	5.966533	5.682228	6.64525	7.023406	6.958302	7.108115	7.671317	7.240769	7.03039	7.113713	6.876613	4.845909	6.531197	6.431857	4-hydroxyalprazolam_RT3	HMDB:HMDB60554	C 17H 13ClN 4O	324.1	6.19	0
1-linoleoyl-sn-glycero-3-phosphocholine_RT2										7.965929	7.978511	7.841686	8.48829		8.51012				8.072583	7.930331		7.765801	7.858471	7.542965	1-linoleoyl-sn-glycero-3-phosphocholine_RT2	INCHIKEY:FKSLBYVOWOXWMB-YTBCMDLOSA-N	C 27H 52NO 7P	533.3	13.3	0.01
Cluster of Kanokoside D_RT2	7.333751	6.866867	7.77439	7.236065	7.108802	7.757169							7.053941	7.107989	7.153155	7.610353	7.397557	7.427752							Cluster of Kanokoside D_RT2	HMDB:HMDB36105	C 27H 44O 16	624.3	12.47	0
Kanokoside D_RT2	7.333751	6.866867	7.77439	7.236065	7.108802	7.757169							7.053941	7.107989	7.153155	7.610353	7.397557	7.427752							Kanokoside D_RT2	HMDB:HMDB36105	C 27H 44O 16	624.3	12.47	0
Grossamide_RT3	7.252628	6.74197	7.728984	7.058137	6.967593	7.569337							7.037136	7.107989	7.147576	7.559448	7.313381	7.322454							Grossamide_RT3	HMDB:HMDB40370	C 36H 36N 2O 8	624.2	12.48	0
Sulfometuron-methyl_RT3												6.324057													Sulfometuron-methyl_RT3	CASNO:74222-97-2	C 15H 16N 4O 5S	364.1	9.59	0.47
Mibefradil_RT2							6.645262	6.524306	5.653807										5.107479	6.130783		5.544354	6.313813		Mibefradil_RT2	CASNO:116644-53-2	C 29H 38FN 3O 3	495.3	12.89	0
PS(8:0/8:0)_RT1			7.161427		5.061976	5.187707	6.903071	7.590434	7.002856	7.019869	7.368949	7.230266	6.651144	6.63949	7.024891		6.188445	6.856355	7.220182		8.190601	6.922829	7.679939		PS(8:0/8:0)_RT1	INCHIKEY:TWOCGGYLNFTSJO-MOPGFXCFSA-N	C 22H 42NO 10P	511.3	7.69	0.18
Methadone-d3_RT20								7.937743		7.736303											7.783319	8.683463			Methadone-d3_RT20	CASNO:60263-63-0	C 21H 27NO	312.2	17.5	0.65
Tamibarotene_RT2	7.120558	7.016694	7.260233	7.567172	7.458427			7.099341		7.200081	6.962373	7.038892	7.2132	7.771581	7.377538	6.989981	7.504412	7.307896	7.26405	7.055656	7.331481	7.080303	7.231629	7.022371	Tamibarotene_RT2	HMDB:HMDB15605	C 22H 25NO 3	351.2	9.31	0.21
Simmondsin_RT1	7.840211	7.872638	8.230286	7.409051	8.118407	7.335063			6.242364				7.982181	7.458886	8.278492	7.642111		6.848141	4.244843	6.652447	4.523675		5.137619		Simmondsin_RT1	HMDB:HMDB30394	C 16H 25NO 9	375.2	6.73	0
Benzyl methyl disulfide_RT1	7.163239	6.203431	6.86265	6.609556	6.766729	6.33569							6.594426	7.438861	7.798781	6.346667	6.497944	6.374639							Benzyl methyl disulfide_RT1	HMDB:HMDB40590	C 8H 10S 2	170	0.94	0
Hydralazine pyruvate hydrazone_RT1					6.626153			8.118363					7.540761	7.926851	8.296872		6.385026			7.819469					Hydralazine pyruvate hydrazone_RT1	HMDB:HMDB61143	C 11H 10N 4O 2	230.1	1.17	0.02
PI(P-16:0/17:2(9Z,12Z))		6.246709	5.293629	5.959323		5.53016	5.748212	6.434301					6.054091	6.915941	6.337623	6.072608	5.50116	5.393079	5.892583		6.309411		6.249079	5.833277	PI(P-16:0/17:2(9Z,12Z))	INCHIKEY:AQEIFQYSJZJGCS-GUCDGTHVSA-N	C 42H 77O 12P	804.5	13.97	0.21
3-Methylazelaic acid_RT4												6.852614												7.752935	3-Methylazelaic acid_RT4	HMDB:HMDB59754	C 10H 18O 4	202.1	8.76	0.51
5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside_RT1	6.970693	7.259803	7.130311	7.540113	7.539232	6.688948	7.829974	7.766525	7.438277	7.743537	7.2097	7.696012	7.359268	6.80604	7.282222	7.184891	7.206762	7.342195	7.736422	7.80798	7.729538	7.784959	7.682597	7.795226	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside_RT1	INCHIKEY:VYIDBRYAABOPSC-WDBMGWOASA-N	C 25H 28O 15	568.1	13.86	0.02
NCGC00381236-01![(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate_RT4									7.342423																NCGC00381236-01![(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate_RT4	INCHIKEY:ZVMMEKFQYNWINU-LNCSACPSSA-N	C 33H 38O 17	706.2	14.3	0.47
3,4-Dihydrocoumarin_RT3	8.522718	8.576368	8.595298		8.658101	8.460505	8.732057	8.777702	8.616037	8.816504	8.447835	8.518529		8.497879		8.521854			8.740124	8.801226	8.857239	8.825704	8.739375	8.690005	3,4-Dihydrocoumarin_RT3	CASNO:119-84-6	C 9H 8O 2	148.1	25.65	0
Sachaliside 2_RT2	7.007696	7.646494			6.814751	6.100399		7.774778	7.707064	6.438207	6.694034	6.612717	7.740009	6.956274	7.641765	7.694679	7.551263	7.991594	6.989279	7.692737	7.809891	6.951729	6.748869	6.896332	Sachaliside 2_RT2	INCHIKEY:DUZQFCJYWSXVJS-UEFZQHQLSA-N	C 30H 32O 12	584.2	11.07	0.1
NCGC00384527-01!2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one_RT1	5.719858	6.333435	6.244478		6.291611	6.602052	7.423301	7.427352	7.050165	6.842404	6.600325	6.659789				6.549908	6.899682	7.178439	6.407344	7.352302	6.649779	6.4745	6.921775	6.264348	NCGC00384527-01!2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one_RT1	INCHIKEY:PTUBUBVQXWVBPI-QJCKQCIOSA-N	C 22H 22O 12	478.1	1.09	0
MLS001401363-01!Ropivacaine hydrochloride_RT4		7.252855	6.684091				5.065913		6.092871	5.790824		5.488474								5.872321	5.051025	4.870111			MLS001401363-01!Ropivacaine hydrochloride_RT4	INCHIKEY:NDNSIBYYUOEUSV-RSAXXLAASA-N	C 17H 27ClN 2O	310.2	16.18	0.1
Disperse Orange 3_RT7		4.807376	6.794727						6.629272	7.134478	6.860752							6.70203	6.840255		7.076012			6.969951	Disperse Orange 3_RT7	CASNO:730-40-5	C 12H 10N 4O 2	242.1	12.06	0.55
Met-Trp-Lys_RT2	7.036876	6.373944	6.951481	6.652363	6.824631	6.978445	9.00009	8.667721	8.478537	8.75007	8.517939	8.739668	7.452785	6.706522	6.982575	6.866948	7.388569	6.966624	8.735355	9.046846	8.741706	8.664962	8.644306	7.841578	Met-Trp-Lys_RT2	INCHIKEY:YDKYJRZWRJTILC-UHFFFAOYSA-N	C 22H 33N 5O 4S	463.2	10.5	0
Ligustroside								6.615198												4.768084					Ligustroside	HMDB:HMDB34751	C 25H 32O 12	524.2	16.45	0.49
Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT3					5.08005		6.897754	6.837692		7.009546		6.765602	6.621455				4.776943	4.998491	6.997838	7.013961	6.861057	7.06913	6.900484	7.090077	Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT3	HMDB:HMDB37373	C 39H 32O 16	756.2	19.81	0.01
Oleyl alcohol_RT4	7.790109																								Oleyl alcohol_RT4	CASNO:143-28-2	C 18H 36O	268.3	3.57	0.47
(24R)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin D3 / (24R)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol							5.934366	5.705	6.067247									4.793818		5.018242	4.759231	6.458538	6.59055	6.003133	(24R)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin D3 / (24R)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol	INCHIKEY:BKASRXCHPNRLBG-JRKPWWIESA-N	C 28H 45FO 3	448.3	13.98	0
beta-D-Glucosyloxydestruxin B_RT2	5.497782	5.713119	7.602804		5.530591	5.359299	7.049325	7.211105	6.974117	6.898533	7.152028	7.24489	7.283949	6.007376		6.788575	7.200308	6.930464	7.103731	6.920896	7.606326	7.578329	7.139997	6.863525	beta-D-Glucosyloxydestruxin B_RT2	HMDB:HMDB40136	C 36H 61N 5O 13	771.4	10.33	0.01
8-Desmethylkalmiatin_RT6															6.343281										8-Desmethylkalmiatin_RT6	INCHIKEY:DFXKVAVMILIIHO-UHFFFAOYSA-N	C 19H 18O 6	342.1	9.13	0.47
DGTS 23:1				7.914518				6.93319						4.624325					7.065555	6.532971		6.581222	6.714931		DGTS 23:1	INCHIKEY:YTZJCKCJACTDJJ-LVZFUZTISA-N	C 33H 61NO 7	583.4	10.9	0.35
PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT2							6.059741		4.829536	5.918652		5.512228							6.262085	6.910612	6.361071	4.919009	4.640883		PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT2	HMDB:HMDB08182	C 46H 76NO 8P	801.5	11.77	0
Cycloaspeptide H_130057_RT2									7.920218			7.558614													Cycloaspeptide H_130057_RT2	INCHIKEY:CEQGGZQHZPZNPF-QIOUBPJRSA-N	C 37H 45N 5O 7	671.3	9.64	0.53
TG(12:0/18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))[iso6]							6.637304		5.691042				6.682509	5.859126	5.259632				4.392775	6.285794	7.141931				TG(12:0/18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))[iso6]	INCHIKEY:PDGOLKAEDLHSMF-ZEWHCMASSA-N	C 53H 90O 6	822.7	15.57	0.01
Pro-Cys-Arg_RT2		5.532191	6.357184	5.476491	6.637016		5.703818	5.202877				5.72159	5.29265						5.59022	5.818153	5.477992	7.091362	6.068949	5.83786	Pro-Cys-Arg_RT2	INCHIKEY:AIZVVCMAFRREQS-UHFFFAOYSA-N	C 14H 26N 6O 4S	374.2	10.71	0.08
Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside]_RT2		6.301422	6.108635	6.658211	6.692162		6.378068	5.998304					6.587076	6.92356	4.947342		6.19683	6.285122	7.174462	6.31126	6.485116	7.084823	6.498538	6.558311	Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside]_RT2	HMDB:HMDB41511	C 49H 88O 15	916.6	20.4	0.13
5-iodo-4-hydroxy-docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid delta lactone_RT1							6.052769	6.239361	4.831876	6.107456	6.234378	6.147176			4.773259		4.266376		6.129327	7.175611	6.885546	5.971672	6.979171	6.196537	5-iodo-4-hydroxy-docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid delta lactone_RT1	INCHIKEY:JVGLFGABRWZJME-JLNKQSITSA-N	C 22H 31IO 2	454.1	6.91	0
Cyclotetrasiloxane, octamethyl-_RT3	8.169642								8.144025		7.905761										8.298849			8.21086	Cyclotetrasiloxane, octamethyl-_RT3	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	1.92	0.84
Capsicoside C3_RT3								6.804004																	Capsicoside C3_RT3	HMDB:HMDB40950	C 44H 70O 17	870.5	11.98	0.47
Phosphonic acid, (2-chloroethyl)-_RT9						9.277798	9.003621	9.038061	8.890526	9.318918	7.709743	8.939626				9.312086	9.407135	9.303587	9.410681	9.371201	9.214676	9.112284	9.035424	9.119682	Phosphonic acid, (2-chloroethyl)-_RT9	CASNO:16672-87-0	C 2H 6ClO 3P	144	17.1	0
(S)-Verimol F_RT1			5.89429			5.255467		6.598595		6.111904	6.180915	5.748546	7.041063	6.912981	6.843657		6.665857	6.577513	6.642715	6.713473	6.916959	6.548678	6.793636	6.78794	(S)-Verimol F_RT1	HMDB:HMDB36558	C 17H 20O 3	272.1	1.55	0
6-Methyl 2-galloylgalactarate_RT2	6.819872	7.16752	6.799681	7.296706	6.021749	5.72423	6.718439	7.772764	7.456984	7.294814	8.199162		5.323293	5.473858	5.486601	5.75127	5.909663	4.441373	7.343519	6.16781	6.49291		5.456979	7.416716	6-Methyl 2-galloylgalactarate_RT2	HMDB:HMDB36934	C 14H 16O 12	376.1	3.52	0.29
Shoyuflavone B_RT2			4.950756				7.907907	7.35099	7.552649	7.417136		6.835548			6.473861	7.716413						7.586717	7.142246	6.549152	Shoyuflavone B_RT2	HMDB:HMDB34589	C 19H 14O 10	402.1	14.46	0.01
UDP-4-dehydro-6-deoxy-D-glucose_RT1		5.271555	6.053703		6.433692		7.726209	7.717422	7.73808	7.951408	7.320951	7.80469	7.486642	7.145172	7.657043	7.190662				7.156697	7.1173	7.758911	7.501471	7.534122	UDP-4-dehydro-6-deoxy-D-glucose_RT1	HMDB:HMDB12300	C 15H 22N 2O 16P 2	548	1.47	0
Kaempferol 3-(4''-(E)-p-coumarylrobinobioside)-7-rhamnoside	7.033352				7.080469	8.135293	6.078424	6.522661		5.431468		5.739102	6.85857		6.674098	6.187445	6.466617	6.334841	6.876747	6.280546	4.987909				Kaempferol 3-(4''-(E)-p-coumarylrobinobioside)-7-rhamnoside	INCHIKEY:WVHDCAPOGJJVCD-VYPPOGHOSA-N	C 42H 46O 21	886.3	7.84	0.41
Clenbuterol_RT2	5.691302	5.869478	6.129455	6.371933	6.267847	6.195538		5.159667		5.24854		4.901144		5.859087	5.705415	5.951444	6.624419	6.618096		4.41816	5.563042		5.533064	4.699048	Clenbuterol_RT2	CASNO:37148-27-9	C 12H 18Cl 2N 2O	276.1	9.26	0
20, 22-Dihydrodigoxigenin_RT3	7.525796		7.855639		6.806246	7.179734											7.560154							7.924493	20, 22-Dihydrodigoxigenin_RT3	HMDB:HMDB60730	C 23H 36O 5	392.3	15.65	0.33
Gomphrenin II	7.115156	7.468614	7.539732	7.581487	7.518734	7.146696	7.966353	7.920876	7.763582	7.941744	7.584853	7.830152	7.602818	7.13105	7.431017	7.492658	7.482406	7.523861	7.871648	7.912044	7.935405	7.90401	7.884326	7.968446	Gomphrenin II	HMDB:HMDB39898	C 33H 32N 2O 15	696.2	14.34	0
PS 32:10																								6.599926	PS 32:10	INCHIKEY:JSENJUNAFACKMX-QEGBMSEASA-N	C 38H 54NO 10P	715.3	9.8	0.47
8-Hydroxyloxapine	6.719141			6.666434		6.557749					5.580535	5.093344		6.489756	6.563367		6.732532	6.537734					5.527373		8-Hydroxyloxapine	CASNO:61443-77-4	C 18H 18ClN 3O 2	343.1	0.99	0.27
PS(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	6.19086	6.348718	6.662707	6.348662	6.336381	6.088016							6.503572	5.445875	5.97651	4.683396	4.636537	5.745641	6.254332	6.021777		5.529099	5.230134		PS(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	INCHIKEY:SWXTUPVWUZCBPV-BNIBVIFZSA-N	C 50H 78NO 10P	883.5	14.08	0
9-Octadecene-12,14,16-triynoic acid_RT11										6.681577															9-Octadecene-12,14,16-triynoic acid_RT11	INCHIKEY:FCCQJXSEMADYEB-MDZDMXLPSA-N	C 18H 26O 2	274.2	17.12	0.47
Cafestol_RT2		6.672908			6.73368	6.808565	5.527866		5.116711	5.693768	5.38692	5.098141				6.63397			5.901787		6.74408	5.199473	5.73044	5.289389	Cafestol_RT2	HMDB:HMDB35710	C 20H 28O 3	316.2	10.58	0.62
NCGC00169062-03!_RT1		5.654654			5.501336				6.263532	5.397223				5.811062	5.281522		6.147076	6.550078	5.40412	5.831388	5.427955				NCGC00169062-03!_RT1	INCHIKEY:BVDHPBILFRQGEC-UHFFFAOYSA-N	C 16H 18O 6	306.1	8	0.38
2-methyl-2-(3-pentadecylphenoxy)propanoic acid_RT1	6.622535		6.728081	6.208252		6.524309	6.758485				6.573414	6.547095	6.615077					6.689655				6.880496		6.459585	2-methyl-2-(3-pentadecylphenoxy)propanoic acid_RT1	INCHIKEY:SQSAOEAQCNWNBE-UHFFFAOYSA-N	C 25H 42O 3	390.3	14.62	0.8
4-heptyl-2-methyl-2-undecenoic acid_RT3				6.165618	6.580389				6.726854				6.385118	6.266635		6.695021	6.254518		4.764869	6.03861	4.938391	5.639354			4-heptyl-2-methyl-2-undecenoic acid_RT3	INCHIKEY:LJWGTWOYHJBWJZ-WUKNDPDISA-N	C 19H 36O 2	296.3	14.62	0.4
Retinyl beta-glucuronide_RT2	8.56491		8.769194	8.67295	8.992477	8.885791	6.715636			6.727658	4.823871	5.653874				8.333034							6.725251	6.562741	Retinyl beta-glucuronide_RT2	HMDB:HMDB10340	C 26H 38O 7	462.3	13.74	0.02
Peonidin-3-glucoside_RT2	6.589824	6.398904	6.458802	6.162673	6.230507	6.023978	6.502519	6.365545	6.347468	6.573103	6.565727	6.367274	6.413458	6.445182	6.295163	6.457058	6.755806	6.590038	6.475417	6.351241	6.562593	6.553239	6.661144	6.617369	Peonidin-3-glucoside_RT2	HMDB:HMDB13689	C 22H 23O 11	463.1	15.75	0
NCGC00180715-02!(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol_RT6	6.694487																								NCGC00180715-02!(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol_RT6	INCHIKEY:WTFIFQXTQCYJKU-JWVODRKRSA-N	C 13H 14O 3	218.1	12.07	0.47
Emmotin A_RT1							6.472066	4.865645		4.8471									6.431743			6.560817			Emmotin A_RT1	INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N	C 16H 22O 4	278.2	1.17	0.6
1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT5	6.897207	7.085058	6.922397	6.832533	6.561216	7.122681	4.995041	5.031939	5.553325	5.236264			5.730414	5.75667	5.556627	6.243211	5.938816	6.909123		6.143916	5.586703	4.509472			1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT5	INCHIKEY:SQRUWMQAWMLKPR-RUHQBUNJSA-N	C 11H 18O 8	278.1	10.55	0
Myristoylglycine_RT2	7.200315			6.728746		6.954892				6.962742								7.342335		7.390358	7.760582				Myristoylglycine_RT2	HMDB:HMDB13250	C 16H 31NO 3	285.2	10.32	0.27
Chlortoluron_RT8	5.715855	6.204681	6.336842	5.507201	6.362628	6.141525	6.449179	6.207111	6.300499	6.313767	5.953746	5.958541	5.126505	5.398789	5.94109	6.050238	6.177866	6.353131	6.387672	6.417054	8.42609	6.404155	6.420211	5.992089	Chlortoluron_RT8	CASNO:15545-48-9	C 10H 13ClN 2O	212.1	12.14	0.07
19-Hydroxy-13-cis-retinoic acid_RT1	7.222372	7.03942	6.996553	7.23828	7.324365	7.169297		6.976112	6.316546	6.608411	5.104958	5.447453		7.555639	7.301583	7.346478	7.588223	7.417056	6.802969		6.997706	6.883741	7.200722	5.904133	19-Hydroxy-13-cis-retinoic acid_RT1	INCHIKEY:QZKISTBYGXZBOE-WMBSQONYSA-N	C 20H 28O 3	316.2	9.65	0.25
Poriolide								6.232775	5.894752	5.933308	5.682867	6.239874	6.772701	7.202685	6.607214				6.152405	7.165659	6.390664	5.955223	6.617801	6.228969	Poriolide	INCHIKEY:MIOHHCVOLDOCCT-JHQOFOHHSA-N	C 29H 26O 12	566.1	1.3	0
Dibutyl malate_RT3																			7.191334			6.858331			Dibutyl malate_RT3	HMDB:HMDB31696	C 12H 22O 5	246.1	16.37	0.54
lysoDGTS 16:2_RT1	6.418785	6.436969	6.485981	6.668365	6.820867	6.499673							6.449325	6.418517	6.616994	6.646331	6.901051	6.662844							lysoDGTS 16:2_RT1	INCHIKEY:SSFPULSRBNAVTR-OFXORYEXNA-N	C 26H 47NO 6	469.3	8.54	0
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxytridecanoic acid_RT4									7.534018		6.519585									5.99067			6.731589	6.470764	2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxytridecanoic acid_RT4	INCHIKEY:MBOSFCFYOLTTNJ-QHEQQTTKSA-N	C 25H 46O 13	554.3	13.25	0.44
Donepezil_RT4	7.140825	6.638015	6.962494	6.841573	6.832328	7.219578	5.789309	6.83336	6.896977	6.015985		5.584381		4.665148	4.523498	6.823227		7.073298	6.547595	6.653757	6.965101	6.957603			Donepezil_RT4	CASNO:120014-06-4	C 24H 29NO 3	379.2	15.29	0.02
Anandamide (18:2, n-6)_RT6	5.604305	5.786016			5.069834	5.681558			5.965475		5.559147			6.281718	4.836065	6.159805	6.664679								Anandamide (18:2, n-6)_RT6	INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N	C 20H 37NO 2	323.3	13.76	0.44
MLS002153942-01!Evoxine522-11-2							6.160438	6.120209	6.123456	5.985936	6.413659	6.2017							6.701843	6.006245	5.934416	6.902691	5.779531	6.073331	MLS002153942-01!Evoxine522-11-2	INCHIKEY:FGANMDNHTVJAHL-CYBMUJFWSA-N	C 18H 21NO 6	347.1	11.91	0
Vitexin 7-O-sulfate_RT8		7.403631	7.5893	7.620512	8.159622	7.565391		7.780887			7.741493	7.685169			7.676298	8.13271	6.797635	8.100708	7.791124		7.593129	7.768667	7.782146		Vitexin 7-O-sulfate_RT8	INCHIKEY:MXMSFDUOWABTRB-SZSUEBNWSA-N	C 21H 20O 13S	512.1	6.65	0.69
Artomunoxanthentrione epoxide_RT3		5.721425	6.022616	8.374619	8.368711		7.05487	6.891403	6.869668	6.775786		7.063715	8.073715		5.783721	8.324205			6.904373	7.045464	6.903154	6.682946	4.999714	8.199264	Artomunoxanthentrione epoxide_RT3	HMDB:HMDB40533	C 26H 22O 8	462.1	6.93	0.83
Encelin_RT1	7.897489	5.565557	5.519811	6.234895	6.443205	6.18018								6.08931	5.733164	6.009003	6.312392	5.845532	4.209786	4.371259	4.441847				Encelin_RT1	HMDB:HMDB34723	C 15H 16O 3	244.1	0.99	0
Chlormequat_RT4													8.095868												Chlormequat_RT4	CASNO:999-81-5	C 5H 13ClN	122.1	25.1	0.47
(2E)-hexenedioylcarnitine_RT2										6.30709	6.453675				6.635922										(2E)-hexenedioylcarnitine_RT2	INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N	C 13H 21NO 6	287.1	9.58	0.24
N-oleoyl glutamine_RT2				4.822665	5.053621					4.941823				5.858404	5.905385	6.749714	5.890349	6.23361			4.799751				N-oleoyl glutamine_RT2	INCHIKEY:ZHVSXWCIYWYBQP-QJRAZLAKSA-N	C 23H 42N 2O 4	410.3	12.17	0
PC 46:5							6.42866	6.383776																	PC 46:5	INCHIKEY:PUSPNYNVBNHBKB-KKPZDVJNNA-N	C 54H 98NO 8P	919.7	16.21	0.01
MLS000697721-01!_RT2								5.538805		6.143531		4.563156							6.647039	5.592135					MLS000697721-01!_RT2	INCHIKEY:NZVQLVGOZRELTG-UHFFFAOYSA-N	C 13H 10O 4	230.1	8.59	0.17
4-Methoxybenzyl O-(2-sulfoglucoside)_RT8							7.909252	6.995587	7.088277	7.311881		6.976658										7.3315	6.874838	6.97131	4-Methoxybenzyl O-(2-sulfoglucoside)_RT8	HMDB:HMDB34754	C 14H 20O 10S	380.1	14.61	0
5,6,14-triacetoxy-3-benzoyloxy-8,15-dihydroxy-9-oxojatropha-6(17),11E-diene_RT3							5.874373	6.844796				5.591026							4.787853	6.420895	6.425047	5.167688	5.242329	5.576541	5,6,14-triacetoxy-3-benzoyloxy-8,15-dihydroxy-9-oxojatropha-6(17),11E-diene_RT3	INCHIKEY:WWNWMZIUAQDDRB-JDPONFRRSA-N	C 36H 48O 11	656.3	10.72	0.03
MLS000862193-01!GR 125487 sulfamate salt_RT3								6.926424		6.681862		5.843004	6.410988								5.944529		6.681025		MLS000862193-01!GR 125487 sulfamate salt_RT3	INCHIKEY:VQJFDBXITIOGJM-UHFFFAOYSA-N	C 19H 29FN 4O 8S 2	524.1	17.5	0.74
Hotrienol_RT3		9.166151																							Hotrienol_RT3	INCHIKEY:ZJIQIJIQBTVTDY-VOTSOKGWSA-N	C 10H 16O	152.1	4.17	0.47
3-Hydroxy-10'-apo-b,y-carotenal_RT2		6.954025	7.092488					7.186091	7.190688	7.369441			7.55527	7.52112	7.347086	7.521973	7.636868	7.912687				7.127444		6.867048	3-Hydroxy-10'-apo-b,y-carotenal_RT2	HMDB:HMDB39019	C 27H 36O 2	392.3	10.18	0
Zopiclone_RT4		7.969016			7.837847																				Zopiclone_RT4	CASNO:43200-80-2	C 17H 17ClN 6O 3	388.1	22.7	0.55
Epimedokoreanin A							5.129797	6.396785	5.391743	6.529466	5.565303	5.943819	5.430546	6.404395	6.644043		4.582898		6.644986	5.992274	5.892206	4.883972	5.551808		Epimedokoreanin A	INCHIKEY:WBPWEEMLAPPDRR-UHFFFAOYSA-N	C 25H 24O 8	452.1	11.36	0
MG(0:0/20:1(11Z)/0:0)_RT2	6.070986	6.127944	6.698635	6.003746	6.222917	6.080146	7.385839	6.879674	6.848618	5.948471	5.85162	5.874713	7.265188	5.896562	7.08063	6.946572	7.554448						6.3456	6.109197	MG(0:0/20:1(11Z)/0:0)_RT2	HMDB:HMDB11543	C 23H 44O 4	384.3	12.86	0.03
Patulin_RT5								7.487432		7.270468												6.687675	6.759511	6.678528	Patulin_RT5	HMDB:HMDB34299	C 7H 6O 4	154	7.11	0.43
PI(22:4(7Z,10Z,13Z,16Z)/21:0)_RT1	4.90492	6.570289	6.75777	6.492088	4.758289	6.704305							5.421303			6.265023	5.638346	5.884227	5.367344						PI(22:4(7Z,10Z,13Z,16Z)/21:0)_RT1	INCHIKEY:FVAHSOYAOHMRAL-VPNWDOFESA-N	C 52H 93O 13P	956.6	15.93	0.01
Ethyl pentadecanoate_RT14				8.517547						8.434944	8.153598		8.043802						8.46379	8.506552				8.416105	Ethyl pentadecanoate_RT14	HMDB:HMDB59870	C 17H 34O 2	270.3	24.52	0.34
Torvoside D_RT3		5.899903	6.327959	6.01961	6.177442		6.390817	6.113722										4.944304	7.399194	7.168737	7.272356	7.3897	6.690414	6.358697	Torvoside D_RT3	HMDB:HMDB29624	C 38H 62O 13	726.4	14.11	0
N-Desmethyl-O-hydroxy rosiglitazone	6.62684	5.924827	7.11249	7.191735	5.375789		5.223691						6.516042	6.989205	7.232953		5.165544	6.003359		3.782812					N-Desmethyl-O-hydroxy rosiglitazone	HMDB:HMDB60836	C 17H 17N 3O 4S	359.1	1.13	0
cyclic Melatonin_RT4		8.810145	8.869251		8.871831									8.724648	8.847182						7.749854				cyclic Melatonin_RT4	HMDB:HMDB60811	C 13H 14N 2O 2	230.1	21.16	0.11
Quercetin 3-sambubioside-7-glucoside_RT2	5.992247		5.40112	4.829366	6.173171			6.637378		6.042459		6.413713	6.675568	6.619084	6.568841	4.692629	6.815248	6.595704	6.066838	6.628291	7.291518	5.2934	6.825402	5.722064	Quercetin 3-sambubioside-7-glucoside_RT2	INCHIKEY:KCEXPTPKOFCLLQ-HKFACWOGSA-N	C 32H 38O 21	758.2	9.55	0.28
15-Hydroxymarasmen-3-one_RT6			7.56176	7.861546	7.965249		8.148504	8.087025	7.675889	8.123875	7.478678	7.940685	7.988077		7.229034		7.778232	7.598479	8.103462	8.132141	8.125277	8.1061	8.073054	8.05808	15-Hydroxymarasmen-3-one_RT6	HMDB:HMDB36043	C 15H 20O 4	264.1	25.87	0.04
PC(19:3(10Z,13Z,16Z)/0:0)_RT2											8.612489		9.233471	8.915508							8.645568				PC(19:3(10Z,13Z,16Z)/0:0)_RT2	INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N	C 27H 50NO 7P	531.3	12.78	0.05
Mollicellin F	5.936087		5.812246	6.50286	6.391972	5.894348		5.526442	5.824124	5.582994	5.007084	5.213419				6.181818	6.994769	6.750691	5.468857	5.783238	6.562491	5.462693	4.611125		Mollicellin F	HMDB:HMDB33338	C 21H 17ClO 8	432.1	1.12	0
5,7,3',5'-Tetrahydroxy-6-methylflavanone_RT2	7.589026	7.372966	7.549974	7.535267	7.258439	7.318736	6.4146		5.587402	5.872994	7.001026	4.886926	6.990697	6.774717	7.2893	6.925842	8.474627	6.882819	5.124181		4.49862				5,7,3',5'-Tetrahydroxy-6-methylflavanone_RT2	INCHIKEY:UJGWWLIHIJYSGZ-UHFFFAOYSA-N	C 16H 14O 6	302.1	3.01	0
Cadusafos_RT3	7.09345	5.830158	5.206408	4.875343	7.117044	6.834896	6.794297	7.478437	7.030533	7.42933	7.237939	7.373375		7.056848	6.905526	6.105657	6.210011	5.87376	7.623361	7.317862	7.498797	7.214921	6.850237	6.791752	Cadusafos_RT3	CASNO:95465-99-9	C 10H 23O 2PS 2	270.1	11.25	0.14
Farnesylthiosalicylic acid	8.485299	8.38948	7.918139	7.13693	7.843535	7.18227	7.105794	7.273604	7.708558	7.947674	7.657428	7.788145	6.504354	5.943046	8.499071	8.29818	7.929909	7.882478	7.816704	7.810751	7.957934	7.22311	7.757115	7.619298	Farnesylthiosalicylic acid	CASNO:162520-00-5	C 22H 30O 2S	358.2	13.85	0.16
Safingol ( L-threo-sphinganine)_RT2	6.81109	6.744447	7.108982	4.833706	4.783201		7.319943	7.443939	7.357574	7.777019	7.557843	7.892753		6.696959	7.005716	6.742314	7.185914	6.54572	7.038705	7.225831	7.185695	7.114575	7.371613	7.291973	Safingol ( L-threo-sphinganine)_RT2	INCHIKEY:OTKJDMGTUTTYMP-ROUUACIJSA-N	C 18H 39NO 2	301.3	16.09	0
desethylamodiaquine_RT2							6.735251	6.58739	6.286504	7.1627	6.774911	6.758707	5.086686	5.614597	6.320527	4.998981	4.815459	4.784043	6.664269		6.692878	6.124316	6.371244	6.360886	desethylamodiaquine_RT2	HMDB:HMDB60977	C 18H 18ClN 3O	327.1	7.17	0
PS(8:0/8:0)_RT2												7.522405								7.44916				6.820941	PS(8:0/8:0)_RT2	INCHIKEY:TWOCGGYLNFTSJO-MOPGFXCFSA-N	C 22H 42NO 10P	511.3	7.68	0.61
Kievitone_RT1									7.171352	6.749478				5.782108					7.415881						Kievitone_RT1	HMDB:HMDB34213	C 20H 20O 6	356.1	8.33	0.69
DGTS 39:10_RT2			5.377074			5.816465	7.937722				6.673767		6.2743	6.660575	6.642191	6.420738		4.430407							DGTS 39:10_RT2	INCHIKEY:HCJJIQPXBDZZPR-UUUZNSOFSA-N	C 49H 75NO 7	789.6	15.37	0.25
Azelaic acid_RT1											6.74164	7.900656					7.022304		8.290144						Azelaic acid_RT1	CASNO:123-99-9	C 9H 16O 4	188.1	1.17	0.49
DG 38:11_RT1	4.342313								6.750334					7.500347	6.726684	6.925566	6.631722	7.19717			4.795097	6.015045	6.321423	5.982897	DG 38:11_RT1	INCHIKEY:QXFSLHORRUXURH-OZUWVWOGNA-N	C 41H 58O 5	630.4	13.4	0
Arg-Tyr-Arg_RT1	6.395631	6.285273	5.927649	5.531361	5.769794	6.511429	5.561356		5.804768	5.690206	5.441074	6.253535	5.60661			6.252396	6.122241	5.932962	5.704639	6.396625	5.914026	6.382435	7.599112	6.494002	Arg-Tyr-Arg_RT1	INCHIKEY:QMQZYILAWUOLPV-UHFFFAOYSA-N	C 21H 35N 9O 5	493.3	10.46	0.01
Propyl 1-(propylsulfinyl)propyl disulfide_RT4																			8.221877		6.824234				Propyl 1-(propylsulfinyl)propyl disulfide_RT4	HMDB:HMDB33071	C 9H 20OS 3	240.1	11.61	0.2
Cyclocalopin D							5.961436	6.446	4.902175	6.67075	6.811657	6.633706							6.683689	6.05674	5.888476	6.381088	6.419575	6.580708	Cyclocalopin D	HMDB:HMDB39813	C 23H 32O 13	516.2	12.49	0
Lamioside_RT1	7.24742	7.635933	7.629749	7.283627	8.008127	6.890395	7.384782	6.518489	7.442827	6.73712	7.321069	7.291777	6.795833		7.180483	7.381172	7.338228	7.208385	7.060639	6.862116	7.371758	7.472304	7.465992	6.911995	Lamioside_RT1	INCHIKEY:KPUSIQDGYABESP-CJHMEAONSA-N	C 18H 28O 11	420.2	9.55	0.38
5,8,11-dodecatriynoic acid_RT2	7.517923	7.306772	7.412853		6.67779	6.769713	7.37399	6.98846	6.480427		6.895204	7.454967	5.862309	7.483943		7.298998	7.67763	7.583131		7.79369		7.744256	7.206649	7.338006	5,8,11-dodecatriynoic acid_RT2	INCHIKEY:SGEFOJVMNSQUFC-UHFFFAOYSA-N	C 12H 12O 2	188.1	8.72	0.22
Bacteriorubuxanthin_RT1	7.652994	7.150725	7.342955	7.705913	7.372698	7.527387	7.645429	7.451868	7.851769	8.421962	7.943493	8.214104			4.544795	7.881237	7.820313	7.153885	7.45736	7.610092	7.809379	7.500002	7.313724	8.189335	Bacteriorubuxanthin_RT1	INCHIKEY:GAAUKUIZPJJYDM-GWHBIDJVSA-N	C 41H 58O 2	582.4	10.9	0
2-hydroxy behenic_RT4																				6.955359					2-hydroxy behenic_RT4	INCHIKEY:RPGJJWLCCOPDAZ-UHFFFAOYSA-N	C 22H 44O 3	356.3	14.31	0.47
(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid_RT2		7.597385	7.821989	6.696431	6.835761						7.892837		6.788882		7.706912		7.741169	7.740478							(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid_RT2	INCHIKEY:KGLCZTRXNNGESL-REDYYMJGSA-N	C 6H 6O 4	142	9.53	0.26
Quinoline_RT2	7.348465	7.171716	7.503278	7.160444	7.099304	7.256675	6.755139	6.841416		7.612198	7.922487	7.490326				6.607362		7.574832	7.171727		6.667806	7.971797	8.229504	7.911832	Quinoline_RT2	HMDB:HMDB33731	C 9H 7N	129.1	11.93	0
(S)-alpha-Terpineol_RT8						8.666965				8.964478	8.590901	8.726064											8.411313		(S)-alpha-Terpineol_RT8	HMDB:HMDB36086	C 10H 18O	154.1	26.94	0
6-[5]-ladderane-1-hexanol_RT18			8.467608			8.368405			7.854749											7.964042	7.646623	7.798992			6-[5]-ladderane-1-hexanol_RT18	INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N	C 18H 28O	260.2	15.2	0.75
Cer 28:0	6.237485	5.034031	6.095468	5.73713			6.933587	6.50723	6.807607	6.644135	4.81017	4.599263		4.621601	6.294947		6.04733	5.975366	6.897094	6.542423	6.516766	7.100628	6.904184	6.68484	Cer 28:0	INCHIKEY:KLBQTAJWYPPMOQ-LSFSFQITNA-N	C 28H 57NO 3	455.4	14.46	0.02
PC(2:0/18:1(9Z))_RT1			4.839701	5.903615	6.59913	6.177498								4.664968		7.016517	6.462289								PC(2:0/18:1(9Z))_RT1	INCHIKEY:QXMOMRCLDDYEGS-ZYRNGQCSSA-N	C 28H 54NO 8P	563.4	14.47	0
SQDG 27:1_RT9													6.598588			7.076032		6.679572							SQDG 27:1_RT9	INCHIKEY:MVTPKFYOULBINN-GEVGYRGUSA-N	C 36H 66O 12S	722.4	15.7	0.07
PC(P-14:0/0:0)_RT1	7.205724	7.570315	7.357618	7.452431	7.700374	7.30888	6.516275	6.778495	6.57849	6.510252	5.948246	6.200263		7.205946	7.30758	7.169704	7.670471	7.242571	6.364181	7.145044	7.394244	5.845595	6.810188	6.14339	PC(P-14:0/0:0)_RT1	INCHIKEY:AAFONNYQRYRPOU-APQDCOLYSA-N	C 22H 46NO 6P	451.3	9.87	0.02
Mangalkanyl glucoside_RT7				7.594065	7.805609			8.365073							7.625394					7.993343					Mangalkanyl glucoside_RT7	HMDB:HMDB36015	C 21H 38O 6	386.3	15.61	0.61
4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid		4.786361				5.4138			6.026352	4.460455				6.772473	6.116627	6.344458	6.64058	6.914479	5.791514	3.939399	5.05712	5.299134			4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid	CASNO:574-92-5	C 11H 6F 3NO 3	257	6.79	0.06
PE(18:2(9Z,12Z)/13:0)_RT1	5.772711	5.285043	6.01317	5.725681	5.795789	6.21711						5.160106	6.397354	7.168983	6.695729	5.681782	6.936399	7.300988							PE(18:2(9Z,12Z)/13:0)_RT1	INCHIKEY:HKVWURVNSCAVRR-VSSIUQMHSA-N	C 36H 68NO 8P	673.5	7.23	0
Amarogentin	6.308253	6.508493	6.62517	6.495655	6.236075	6.442332							6.585984	6.54353	7.260956	6.148613	6.291809	6.410422							Amarogentin	CASNO:21018-84-8	C 29H 30O 13	586.2	8.94	0
Viniferifuran_RT2	6.931873		6.668744	7.217748	6.40365	6.697059							5.737185	6.177555	6.941156		6.130638	6.23055							Viniferifuran_RT2	HMDB:HMDB33646	C 28H 20O 6	452.1	5.75	0
Inabenfide_RT1	5.145996		6.411063	6.724477			6.646368	5.911173	6.966257	6.744279	5.727821	5.839381	6.158062		5.871036	5.613847		5.725454	5.077507	4.972461		5.892233	5.665059		Inabenfide_RT1	CASNO:82211-24-3	C 19H 15ClN 2O 2	338.1	1.21	0.26
2-Hydroxy-imipramine glucuronide							5.666122		5.991338	6.715264	6.808412	5.736355										6.267965			2-Hydroxy-imipramine glucuronide	HMDB:HMDB60717	C 25H 32N 2O 7	472.2	12.85	0.01
Carbinoxamine_RT1	6.390161	6.025343	6.259493	6.558669	6.332464	6.925901	6.802368	6.631842	6.426347	5.260648			7.100002	7.148513	7.211828	6.627577	6.545099	6.759232	6.858252	6.475648	5.955844	6.335701	5.135881		Carbinoxamine_RT1	CASNO:486-16-8	C 16H 19ClN 2O	290.1	1.03	0
4-Trifluoromethylphenol_RT5		7.89584				7.720916							7.304862	7.62724				7.702016							4-Trifluoromethylphenol_RT5	INCHIKEY:BAYGVMXZJBFEMB-UHFFFAOYSA-N	C 7H 5F 3O	162	7.25	0.64
Guavin B										6.87361		6.680267													Guavin B	HMDB:HMDB33274	C 33H 26O 17	694.1	14.76	0.02
Thalicpureine_RT2	7.679682	7.485552	7.58631	7.382033	7.576719	7.597286	7.381017		6.966457	7.189011		7.465869	7.718464			7.631321	7.310234	7.615274	7.680878	7.378821	7.745962			7.298684	Thalicpureine_RT2	HMDB:HMDB33032	C 22H 27NO 5	385.2	6.46	0.06
NCGC00169946-02!2-(1,2-dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one_RT2		6.743095		6.056627	5.872543	5.494916	6.436213	5.694273	6.047038	6.274342	5.120498	5.936183	6.933456	5.773817	4.971942		6.044048	5.731429	6.925056	8.080009	6.285296		5.836492	6.135256	NCGC00169946-02!2-(1,2-dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one_RT2	INCHIKEY:YLHOHANRUSKHKO-UHFFFAOYSA-N	C 11H 18O 5	230.1	10.9	0.26
5-KETE_RT8							4.95147	7.259823												7.064661	4.648513			7.206678	5-KETE_RT8	HMDB:HMDB10217	C 20H 30O 3	318.2	13.68	0.48
25-Hydroxyvitamin D3-26,23-lactone_RT2					7.03997								7.084723	8.560419		7.117422									25-Hydroxyvitamin D3-26,23-lactone_RT2	HMDB:HMDB60126	C 27H 40O 4	428.3	9.57	0.25
Silidianin_RT2	6.35869	6.481758	5.253049	6.334651	5.082404	6.197567									5.911116	4.914377	4.21684								Silidianin_RT2	HMDB:HMDB30584	C 25H 24O 10	484.1	8.55	0
L-Hexanoylcarnitine_RT1	7.03809	6.867713	6.308374	6.692389	7.166767	6.78211	6.814282	6.800187	6.694255	7.033459	5.391427	6.675772	6.390706	6.882875	6.988706	7.004434	6.95084	6.786764	7.190859	6.572515	6.722854	6.779637	6.871974	6.598362	L-Hexanoylcarnitine_RT1	HMDB:HMDB00756	C 13H 25NO 4	259.2	6.69	0.77
PC(22:2(13Z,16Z)/13:0)_RT1	7.119521	6.691365	6.874002		7.230639	7.040941	7.113163	7.389289			5.195759					7.371804	7.071743	4.791514	7.254484		8.257162			7.277549	PC(22:2(13Z,16Z)/13:0)_RT1	INCHIKEY:WRJHYBNPVZBLFF-AEMPDOMJSA-N	C 43H 82NO 8P	771.6	16.09	0.25
2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone_RT1	7.136257	7.826489	7.453512	7.313165	8.157246	6.843072	8.767567	8.385818	8.676947	8.758608	7.904273	8.32757	7.899145	7.662532	8.08787	8.162039	6.982068	6.908504	8.452556	7.998139	8.043585	8.447279	8.090299	7.897411	2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone_RT1	HMDB:HMDB29979	C 20H 20O 8	388.1	1.21	0.02
MLS002154025-01!Iocetamic acid16034-77-8_RT1		7.32323		7.619609		8.036766	7.997399	8.232123			8.290631	7.299993	7.354327	7.693871		7.237479				7.98129			7.863983	8.11667	MLS002154025-01!Iocetamic acid16034-77-8_RT1	INCHIKEY:GSVQIUGOUKJHRC-UHFFFAOYSA-N	C 12H 13I 3N 2O 3	613.8	9.29	0.68
Phosphoribosyl formamidocarboxamide_RT2							7.375684	7.319675	6.887796	6.390321	7.119267	5.914288	6.147322						6.848979	6.579323	6.042231	5.983455	5.766993	6.082052	Phosphoribosyl formamidocarboxamide_RT2	HMDB:HMDB01439	C 10H 15N 4O 9P	366.1	5.64	0
Dibutyl adipate_RT7	7.268464			6.610808	7.423146	6.843496	7.252365	7.544934	7.336496	7.419296	7.148595	6.996533	6.426976	6.883233	7.13278	7.416707	7.112771	7.109074	7.434133	7.556852	7.2082	7.334384	7.416089	7.441175	Dibutyl adipate_RT7	CASNO:105-99-7	C 14H 26O 4	258.2	15.14	0.04
Sirohydrochlorin	5.068435	5.508189	5.955966	5.28002	6.360679	6.230714	6.228476	6.399926	6.197114	6.29223		4.85865		6.162526	6.272332	5.467638	6.12184	5.58918	6.523304	6.418274	6.525027	4.231795			Sirohydrochlorin	INCHIKEY:KWIZRXMMFRBUML-AHGFGAHVSA-N	C 42H 46N 4O 16	862.3	11.36	0.01
Isopropyl 7Z-tetradecenoate _RT4													6.683385											7.819493	Isopropyl 7Z-tetradecenoate _RT4	INCHIKEY:BYTFCQILGDNDRH-KTKRTIGZSA-N	C 17H 32O 2	268.2	11.37	0.5
2-(4-Methyl-5-thiazolyl)ethyl hexanoate	7.924039	8.144849	7.970566	8.170166	8.405998	8.178685	7.12995	7.080739	7.568167	7.503673	7.011181	7.224245	6.650864	7.617729	7.731166	8.310001	8.532452	7.876781	7.387522	7.668911	7.528966	7.299303	7.186844	6.728253	2-(4-Methyl-5-thiazolyl)ethyl hexanoate	HMDB:HMDB32421	C 12H 19NO 2S	241.1	2.47	0
3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside_RT4	8.063358						5.114254	6.386769	5.949438	6.24362						8.244667			6.961004	6.023972	6.054636	6.289823			3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside_RT4	INCHIKEY:RVPRFBGAJPXOAQ-ACQXLXOTSA-N	C 29H 34O 16	638.2	12.65	0.61
MLS002667412-01!_RT1	5.819541	5.750309	6.461762	6.498504	6.34123	5.957085		4.526591	5.745789				6.061733	6.19179	7.742767	6.586329	5.836613	6.047408	5.918247	5.394264	5.2438	4.64722			MLS002667412-01!_RT1	INCHIKEY:HHUZGDMRRLQZIQ-UHFFFAOYSA-N	C 21H 34O 3	334.3	9.7	0
Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside_RT1	5.529526		4.760664	5.305531		5.450708	5.754005	5.801751	5.995699	4.957872	6.100103	6.165566	5.352909	6.468675	5.791353	5.937676	5.648084	5.81308	5.571109	6.176145	6.363976	6.170198	6.034895	6.076085	Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside_RT1	HMDB:HMDB38346	C 45H 76O 18	904.5	9.15	0.04
3-hydroxy-cis-5-octenoylcarnitine_RT5	5.727875	6.298903	5.865588	5.157647	5.93696			5.568987		6.132855		4.561418		6.28885	6.193907	6.066673			5.856202	5.936878	6.113639	6.62202	5.589505	5.841878	3-hydroxy-cis-5-octenoylcarnitine_RT5	INCHIKEY:YVCSXKPTXFIUHA-SREVYHEPSA-N	C 15H 27NO 5	301.2	11.68	0.27
PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2	7.988933		8.606127											8.379559	8.376797	7.932512									PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2	INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N	C 27H 45O 12P	592.3	11.53	0.07
Austalide G																				6.734876	7.187129		7.424424		Austalide G	HMDB:HMDB30154	C 28H 38O 9	518.3	12.11	0.32
Kuraridinol_RT2			4.842927	5.614603	5.439318	5.99769	6.406024	5.858094	6.684535	7.620919	7.02693	7.683483		6.20745	5.674112	6.17162	4.311451			6.352121	6.493389	6.460803	6.619049	7.517541	Kuraridinol_RT2	INCHIKEY:YXLKVASXUULQJH-VQHVLOKHSA-N	C 26H 32O 7	456.2	10.13	0
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)_RT4	7.000339	7.040096	7.043774			7.281457											6.853279	6.714715	8.101254		7.963734	7.798055	7.100066	7.072811	4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)_RT4	HMDB:HMDB61000	C 21H 18ClFNO	354.1	11.21	0.02
3-keto Fusidic acid_RT2							5.581274		6.057613	5.764333	5.117404	6.183147					5.198735		4.660739	5.398553		6.56825	5.913819	6.49939	3-keto Fusidic acid_RT2	HMDB:HMDB60745	C 31H 46O 7	530.3	16.12	0
MK 571_RT3	6.903813	6.797544	6.898144	6.962597	7.16018	7.184626	5.292659		5.618166				7.140089	7.140093	7.44666	7.248713	7.934963	7.51901	5.82995	4.989098	5.240263	4.670235	5.184079		MK 571_RT3	CASNO:115104-28-4	C 26H 27ClN 2O 3S 2	514.1	8.54	0
Carbenicillin_RT2		6.748044	6.591021	5.300643	6.20589		6.783624	7.702296	7.910806	8.097504	6.949695	6.76809	6.662395	6.502559	6.568252	5.47382	5.310801	6.876824	6.155508	6.93133	6.388884	5.355539	6.321875	6.598475	Carbenicillin_RT2	CASNO:4697-36-3	C 17H 18N 2O 6S	378.1	2.82	0.03
Thiamylal	6.58986	7.018633	7.118119		6.02636	5.913682	6.964609	7.072742	7.386497	7.167037	5.845746	7.099967		4.630241	6.137162	7.147156	6.99935	7.001889	7.194015	7.20198	7.161356	6.724123	6.908557	6.932032	Thiamylal	HMDB:HMDB15285	C 12H 18N 2O 2S	254.1	15.88	0
Hydroxyvalerylcarnitine_RT1	7.356638	7.284681	7.233392	7.328863	8.490292	7.144727	7.162225	7.126629	7.172184	7.339142	7.057856	7.223589	7.207442	7.474769	7.434851	7.149406	7.486681	7.419656	7.563231	7.518438	7.430301	7.512004	7.353829	7.212517	Hydroxyvalerylcarnitine_RT1	HMDB:HMDB13132	C 12H 25NO 5	263.2	9.27	0.49
Rocuronium_RT2														6.742284											Rocuronium_RT2	HMDB:HMDB14866	C 32H 53N 2O 4	529.4	16.53	0.47
lysoPC 26:2									5.56691										6.821318						lysoPC 26:2	INCHIKEY:WZZKFQJGNKJERW-JMSBONAMNA-N	C 34H 66NO 7P	631.5	12.79	0.5
Polypodoside C_RT1					6.219372							6.580952			6.476217		6.714732	6.587113	7.038064	6.780213		7.108841			Polypodoside C_RT1	HMDB:HMDB40745	C 40H 64O 13	752.4	9.61	0.43
Tyr-Trp-Arg_RT6																6.769249			7.25949			7.15179	7.174569		Tyr-Trp-Arg_RT6	INCHIKEY:AKRHKDCELJLTMD-UHFFFAOYSA-N	C 26H 33N 7O 5	523.3	15.55	0.16
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT3																			7.19094						6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT3	HMDB:HMDB36214	C 21H 30O 12	474.2	3.26	0.47
Leucine enkephalinamide_RT2			5.220213	5.641851			6.372796	6.21838	6.378361	5.71391	6.407802	6.281615	6.356372		5.602345		5.662294	5.527977	5.653008	6.398023	6.76582	6.242559	6.485103	6.676373	Leucine enkephalinamide_RT2	CASNO:60117-24-0	C 28H 38N 6O 6	554.3	9.96	0
10E,12Z-Octadecadienoic acid_RT6							8.351189			8.335841				7.287121				7.912486	8.45909			7.983083			10E,12Z-Octadecadienoic acid_RT6	HMDB:HMDB05048	C 18H 32O 2	280.2	11.44	0.89
[2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol_RT12				9.084585		8.886343	9.13869				8.912794	9.063941	9.035992		9.192756				9.303912						[2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol_RT12	HMDB:HMDB59941	C 11H 14O 3	194.1	25.73	0.47
Cystophorene_RT6		6.905628	7.022355	7.08866					6.908182	7.21712				6.605515	6.878868		7.153242			7.452871		7.392632	6.995318	6.889898	Cystophorene_RT6	HMDB:HMDB30944	C 11H 18	150.1	16.08	0.81
2-amino-5-oxocyclohex-1-enecarbonyl-CoA	6.982831	6.55312	6.515534	6.549089	6.740345	6.546943	6.768374	4.849149	6.502434	6.224206			5.507442	6.768149	6.094757	6.482928	6.768652	6.415907	6.323345	6.472456	4.44616				2-amino-5-oxocyclohex-1-enecarbonyl-CoA	INCHIKEY:CNGNJOBQFRZLRY-TYHXJLICSA-N	C 28H 43N 8O 18P 3S	904.2	7.68	0.01
Val-Arg_RT4	6.538552	6.455503	6.409451	6.448345	6.556377	6.522936	5.663223		5.588912	6.180624	5.565581	5.208033	5.654802	6.559624	6.414896	6.643194	6.868722	6.933292	6.622096	6.438166	6.292823	6.065252	5.651775	5.097566	Val-Arg_RT4	INCHIKEY:IBIDRSSEHFLGSD-UHFFFAOYSA-N	C 11H 23N 5O 3	273.2	20.77	0
AF Toxin II_RT2			5.915879					6.471427	5.774692	6.646433	6.806138	6.728342				5.567331	5.841666	6.230035	6.304814	6.556542	6.577189	6.476006		6.62049	AF Toxin II_RT2	HMDB:HMDB33504	C 17H 24O 6	324.2	14.33	0
PA 39:5								6.328037											4.180902	6.138645	5.915917		5.395135		PA 39:5	INCHIKEY:UXLCOIWYXOGTBC-YQNDFCERNA-N	C 42H 73O 8P	736.5	14.42	0.12
Famprofazone_RT3																6.84286		7.271291	7.195473	6.807323		6.772392			Famprofazone_RT3	HMDB:HMDB41891	C 24H 31N 3O	377.2	9.4	0.1
Gln-Gln-Arg_RT1	7.772721	7.848253	7.821687	7.757665	7.899881	7.918252	5.456827	5.88847	5.322379	4.872359		4.91168	7.515091	7.455296	7.767262	7.385224	7.379872	7.710575	6.014256	6.050463	5.016902	4.497314	4.945978	5.253641	Gln-Gln-Arg_RT1	INCHIKEY:NKCZYEDZTKOFBG-UHFFFAOYSA-N	C 16H 30N 8O 6	430.2	6.29	0
PE 20:0_RT1	6.552095	6.391969	6.528868	6.701096	6.528646	6.591206		5.420274	6.328896	6.018775	6.253847	5.608785	6.746208	7.044012	6.445536	6.393183		6.515981	6.950781	6.554048	5.832468	5.946491	6.723637	5.420325	PE 20:0_RT1	INCHIKEY:KKOSJVWUOHEQKA-QWVACARCNA-N	C 25H 50NO 8P	523.3	10.87	0.15
Orcein_RT2	7.024149	7.29016	6.96576	7.047082	7.06842	6.949188	8.059078	8.217826	7.897744	5.451032		5.358368	7.520881	7.450978	7.677217	7.567564	7.559384	7.500979	8.223863	8.193924	8.324033	8.083908	8.217554	7.632748	Orcein_RT2	HMDB:HMDB39777	C 28H 24N 2O 7	500.2	7.31	0
MLS001076676-01!_RT3	8.006908	8.475925	8.428226	8.051775		8.53888										8.162065	8.579905								MLS001076676-01!_RT3	INCHIKEY:RONZAEMNMFQXRA-UHFFFAOYSA-N	C 17H 19N 3	265.2	3.26	0.02
17-tetracosenal_RT2							6.834015													6.903254					17-tetracosenal_RT2	INCHIKEY:HOBQENZEXQZHDQ-CMDGGOBGSA-N	C 24H 46O	350.4	16.23	0.56
Angiotensin III							6.554641	6.357192	6.310485	6.562607	5.029436	6.694625							6.047629	5.44825	6.178255	6.063502	6.109589	6.703415	Angiotensin III	CASNO:12687-51-3	C 46H 66N 12O 9	930.5	12.31	0
Flavone, 4'-methoxy-6-acetyloxy-_RT6								6.365482		6.419863		5.888569							7.429671	5.798037	6.222716	5.718745			Flavone, 4'-methoxy-6-acetyloxy-_RT6	CASNO:457930-02-8	C 18H 14O 5	310.1	10.66	0.05
Stenbolone_RT2	8.538566	5.786149	5.922925	5.803933	5.991193		6.347464	6.064774	5.942802	5.599617		6.516036	5.572582	6.344496	6.012528	5.934011	5.131002	5.691479	5.9138	6.650707	6.649746	6.343606	7.720483	6.399338	Stenbolone_RT2	INCHIKEY:GYBGISLVORKLBN-YNZDMMAESA-N	C 20H 30O 2	302.2	10.66	0.29
Minabeolide-2		7.224946				7.106885	7.429228	7.686475		7.072679	6.784798	7.030706					6.950105	6.789816	7.513909	7.504166	7.139828	7.341577	7.295004	6.808082	Minabeolide-2	INCHIKEY:BBBNKLKUMVVLJN-XREBIDTMSA-N	C 29H 38O 5	466.3	10.93	0.07
Gluten exorphin A5_RT4																					6.901192				Gluten exorphin A5_RT4	HMDB:HMDB59793	C 29H 38N 5O 9	600.3	13.27	0.47
3-Hydroxyphenyllactate_RT3		7.698916			5.823927	7.525546	7.347089	7.66944	7.555948	7.536117	7.615336	6.996711	7.251071	7.670769	7.860205	7.665257	6.307453	7.88341	8.169349	7.897182	7.42372	7.709564	7.814091	7.519334	3-Hydroxyphenyllactate_RT3	HMDB:HMDB29232	C 9H 10O 4	182.1	7.08	0.07
Cytochalasin Opho_RT2	7.478983	7.323279	7.664865	7.611441	7.864287	7.874794	8.145164	8.113967	8.25542	8.15604	7.68984	8.229575	7.766508	7.726144	7.851485	8.351191	7.732364	7.666185	8.192247	8.079354	8.223352	8.356887	8.321833	8.024819	Cytochalasin Opho_RT2	HMDB:HMDB35366	C 28H 37NO 4	451.3	10.06	0
MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT5			7.947278	7.799947	7.342614		7.921833		7.627919	7.810086	7.419155		7.854194		5.496481		7.672555	7.870461					7.83836		MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT5	INCHIKEY:MYUBYOVCLMEAOH-UHFFFAOYSA-N	C 11H 13ClN 2O 2	240.1	14.66	0.78
Methyl-3-ethyl-butanoate_RT4	8.363879	8.599362	8.793727	8.717323	8.702316	8.640674	8.796299	8.930971	8.914956	8.751928	8.708111	8.129054	9.168947	9.020368	9.117433	8.718937	9.155624	9.239703	9.342074	8.728226		8.751158	8.765798	8.741588	Methyl-3-ethyl-butanoate_RT4	INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M	C 7H 13O 2	129.1	10.86	0.32
MLS001139345-01!N-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-1-(oxolan-2-ylmethyl)dipyrido[1,2-d:3',4'-f]pyrimidine-3-carboxamide_RT2									7.193241										7.049175			7.062472		6.988037	MLS001139345-01!N-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-1-(oxolan-2-ylmethyl)dipyrido[1,2-d:3',4'-f]pyrimidine-3-carboxamide_RT2	INCHIKEY:DKONDWKMQBULON-UHFFFAOYSA-N	C 27H 29N 5O 5	503.2	9.42	0.34
NCGC00385319-01!4-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one_RT1	6.359246	6.796055	6.468362	6.554196	6.678555	7.022412	7.113113	7.2499	7.046399	7.307251	7.133919	7.553565	6.300798	5.665615		7.027132	7.806366	7.286374	6.989747	7.828187	7.187412	7.69358	7.847837	6.507997	NCGC00385319-01!4-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one_RT1	INCHIKEY:VCJBNRNRYLKSGX-NUTNSJPXSA-N	C 22H 26O 11	466.1	1.14	0
Jasmolone_RT5					8.259052																				Jasmolone_RT5	HMDB:HMDB30039	C 11H 16O 2	180.1	14.77	0.47
3,4-Dihydrocoumarin_RT4				8.600004									8.469896				8.657795	8.630733							3,4-Dihydrocoumarin_RT4	CASNO:119-84-6	C 9H 8O 2	148.1	25.19	0.14
15-epi-15-D2c-IsoP_RT2	6.438817	6.987914	7.257014	7.244627			6.239281	6.002024	6.769029	5.891015		4.925073	6.7944			6.774743		7.195822		6.83591	6.623165	6.951164	7.257144	7.153725	15-epi-15-D2c-IsoP_RT2	INCHIKEY:BHMBVRSPMRCCGG-DEVWMUTQSA-N	C 20H 32O 5	352.2	11.04	0.23
Berberine_RT1						5.834964			5.329943					5.176707	4.942677		4.654858	6.651927							Berberine_RT1	HMDB:HMDB03409	C 20H 18NO 4	336.1	11.69	0.52
PS(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))	6.618923	6.74555		6.616116	6.816881								6.273878	6.958124	6.633936	6.546619			5.080367						PS(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))	INCHIKEY:XQDDYQSORMZAJS-FDZDWZKOSA-N	C 44H 74NO 10P	807.5	13.64	0.02
PI(13:0/18:4(6Z,9Z,12Z,15Z))							6.012877	6.228354	5.897985	4.885343	5.571372	5.600693							5.91262	5.438142	6.318845	6.513304	6.113573	5.533324	PI(13:0/18:4(6Z,9Z,12Z,15Z))	INCHIKEY:VZMQKTBHMFCQFB-WRDNJWFVSA-N	C 40H 69O 13P	788.4	12.77	0
Subaphylline_RT2							8.943655	8.692408	8.723693	8.613145	8.880338	8.677049	7.794339	7.377945	7.77744	8.862562	8.661725	8.288153	8.925237	9.259893	8.844241	8.626822	8.730732	8.50765	Subaphylline_RT2	HMDB:HMDB33463	C 14H 20N 2O 3	264.1	11.79	0
Ethyl pentadecanoate_RT16						8.102754		8.495053				8.295697			8.281183	8.279073						8.465935	8.453878		Ethyl pentadecanoate_RT16	HMDB:HMDB59870	C 17H 34O 2	270.3	27.08	0.58
pregna-4,9(11)-diene-3,20-dione_RT2			5.801991			4.888585		7.422863		5.048395	6.278799	4.567257		6.19981	5.969529	6.288276	6.239545	6.377853	5.909879	7.293284	6.201135		4.569396	5.720107	pregna-4,9(11)-diene-3,20-dione_RT2	INCHIKEY:LCXMRSLFWMMCAS-WRJHFWDFSA-N	C 21H 28O 2	312.2	13.48	0.19
4'-O-Methylcatechin_RT2	7.498596	7.326963	7.391686	7.395001	7.407201	7.198867	7.053877	5.920423	6.222528	6.540123	6.874059	5.71464	6.576602	7.353969	7.310477	7.634722	7.488094	7.334303	4.580497	5.638816	5.129179	6.500556	6.357237	5.638979	4'-O-Methylcatechin_RT2	HMDB:HMDB30662	C 16H 16O 6	304.1	3.15	0
PG(20:2(11Z,14Z)/12:0)_RT1								6.389949					5.502987							5.775584	5.942234	4.921585	6.133084	5.216708	PG(20:2(11Z,14Z)/12:0)_RT1	INCHIKEY:FOABLTNFLFNMFL-CTHZMDPNSA-N	C 38H 71O 10P	718.5	14	0.24
DG(16:0/16:1(9Z)/0:0)_RT1	6.832005	6.712883		6.685234																					DG(16:0/16:1(9Z)/0:0)_RT1	HMDB:HMDB07099	C 35H 66O 5	566.5	9.33	0.06
PS(15:0/18:2(9Z,12Z))_RT1								5.886774				5.989986							6.86628	5.014332	6.043272	6.399763	6.767802		PS(15:0/18:2(9Z,12Z))_RT1	INCHIKEY:PQNAZHVNKDOOFJ-QBXSHKFASA-N	C 39H 72NO 10P	745.5	10.85	0.07
9,10-Epoxyoctadecane_RT5			7.73175		7.669987	7.603363		7.853619	7.731055	7.964284	7.620764	7.683708	7.371572					7.954391		8.024842		8.02409	7.957463	7.721544	9,10-Epoxyoctadecane_RT5	INCHIKEY:WAEWJBWJSRGWFY-UHFFFAOYSA-N	C 18H 36O	268.3	3.08	0.31
PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT2	7.016514													7.063807	7.098129		6.799001						7.293814		PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT2	INCHIKEY:KCWGBXXAJHVZNN-KOYQJJOGSA-N	C 25H 42NO 7P	499.3	10.44	0.36
Testosterone isocaproate_RT1	6.874533																6.808788	6.475382			6.627089				Testosterone isocaproate_RT1	CASNO:15262-86-9	C 25H 38O 3	386.3	10.87	0.37
Physalin E_RT1	5.98491	5.920888	6.172396	5.303967	6.64466	5.964568	6.585213	6.580243		6.678739			5.558192	6.413203	6.736154	6.264323	6.330665	5.884089		5.980317	5.752584	6.60549	6.430562	6.025679	Physalin E_RT1	HMDB:HMDB34330	C 28H 32O 11	544.2	7.38	0.7
PE(P-16:0/14:1(9Z))									6.695347										7.412374	4.004924					PE(P-16:0/14:1(9Z))	HMDB:HMDB11336	C 35H 68NO 7P	645.5	13.05	0.47
S-(9-hydroxy-PGA2)-glutathione_RT2	5.930566	6.861758	6.777693		6.771832	6.25267				4.768996					5.850048	7.086287	6.054399	6.078314		3.969205	4.467819				S-(9-hydroxy-PGA2)-glutathione_RT2	HMDB:HMDB13060	C 30H 49N 3O 10S	643.3	11.97	0
Demethyltorosaflavone D_RT1																		6.9253							Demethyltorosaflavone D_RT1	INCHIKEY:WDORQCNPRNPVNA-DUXPYHPUSA-N	C 18H 12O 8	356.1	0.43	0.47
Ophiobolin A_RT5		7.179811		6.448265	6.839702				7.370742			7.362589	7.144824				7.199413								Ophiobolin A_RT5	INCHIKEY:MWYYLZRWWNBROW-BDZRSQQBSA-N	C 25H 36O 4	400.3	16.46	0.93
Kaempferol 3-(2G-xylosylrutinoside)-7-glucoside				5.670025	5.361845		6.510954			6.108677	5.048323								6.12512	6.361253	5.882703		6.070676	6.609732	Kaempferol 3-(2G-xylosylrutinoside)-7-glucoside	INCHIKEY:IWAJFLCECYKROM-BYJIFJLTSA-N	C 38H 48O 24	888.3	15.72	0.08
PS(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7.843235	8.075339	8.107471					6.623542	6.063331							8.164068	7.535151			7.238057	7.320163				PS(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:PVBBVCZTXMHVIW-IJFXEMRPSA-N	C 46H 78NO 9P	819.5	14.25	0
lysoDGTS 26:0_RT2	5.113189		4.47502		5.417295	6.468727								6.449677	4.57132	6.438783	6.43924	6.194698							lysoDGTS 26:0_RT2	INCHIKEY:DOQKKKVPQMNABC-UHFFFAOYNA-N	C 36H 71NO 6	613.5	14.07	0
Oxazolam_RT1	6.673341		5.04074	4.830446	6.378856		7.430383	7.404577	7.364405	7.702899	7.372931	7.391433		7.071481	7.251375	7.401384	7.390728	5.399824	7.673414	7.609696	7.296254	7.181355	5.827332	4.701107	Oxazolam_RT1	CASNO:24143-17-7	C 18H 17ClN 2O 2	328.1	7.63	0.05
1-Octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)_RT1	7.035442				6.843688		7.332301		7.459716						7.45136			6.778023							1-Octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)_RT1	CASNO:106248-36-6	C 27H 53O 12P	600.3	9.52	0.28
(S)-malyl alpha-D-glucosaminide_RT1	6.726582	6.035718	6.095323	6.08523	6.653725	6.084872				4.959139			5.899946	6.67886	6.241255	6.569106	6.431154	6.084328	6.049591	5.682996	5.54195				(S)-malyl alpha-D-glucosaminide_RT1	INCHIKEY:DFSUVSNIIHLGAX-NKQVSKEESA-N	C 10H 17NO 9	295.1	1	0
6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside_RT4												7.47517													6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside_RT4	INCHIKEY:JSFYFXORWHHVRW-PXAHRWAASA-N	C 25H 28O 11	504.2	14.87	0.47
NCGC00179985-02![(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate_RT2	5.991644	5.272916	6.75473	5.72577	6.002816	5.524548		5.577759			5.655686	5.531725	6.558165	6.478961	6.287086	5.979987	4.857789	6.550972	6.262479	4.060736	5.628751	4.226884	5.476886	5.271889	NCGC00179985-02![(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate_RT2	INCHIKEY:CJGRGYBLAHPYOM-HOLMNUNMSA-N	C 15H 18O 7	310.1	6.9	0.12
MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT2							6.808255	4.419652				4.966926							6.808912	6.969193				4.958344	MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT2	INCHIKEY:MYUBYOVCLMEAOH-UHFFFAOYSA-N	C 11H 13ClN 2O 2	240.1	7.02	0.11
Helieianeoside C		6.161575	6.907918	6.724497	6.808737		7.418067	7.467895	7.285872	7.328219	6.963983	7.060618	6.925321	5.446343	6.676646	6.389831	6.521075	6.903677	7.117787	7.220933	7.096507	7.338492	7.27548	7.430312	Helieianeoside C	INCHIKEY:QXIJGBONMUSOEG-CEKBGSGZSA-N	C 37H 46O 24	874.2	15.61	0.04
8E,10E-Tetradecadienal_RT1						7.740492																			8E,10E-Tetradecadienal_RT1	INCHIKEY:NFBOSIATGBWEHX-YTXTXJHMSA-N	C 14H 24O	208.2	8.81	0.47
Metolachlor-ESA_RT3	7.308716	7.149234	7.007573	8.007941	7.4395	7.161117				6.88638			7.242954	7.58893	7.590563	7.411855	7.033369	7.739733						7.970393	Metolachlor-ESA_RT3	INCHIKEY:CIGKZVUEZXGYSV-UHFFFAOYSA-N	C 15H 23NO 5S	329.1	8.86	0.02
trans-delta-Viniferin_RT2								6.666831						6.812243					6.628247		6.571928		6.824189		trans-delta-Viniferin_RT2	HMDB:HMDB32657	C 28H 22O 6	454.1	7.71	0.59
Lipoxin D4			5.704308	6.406728	6.562331	4.910532	5.362299		6.968994	6.732503	7.299877	7.408566	5.798967	6.753673	6.700035	6.041259	6.580608	5.999209	7.064424	7.060744		6.968612	7.287229	7.041664	Lipoxin D4	INCHIKEY:UBZUEDFBRKNTOQ-VPZYMNCUSA-N	C 25H 40N 2O 7S	512.3	8.84	0.07
3E-Tetradecen-1-ol_RT11								8.067193									8.118964				8.198959				3E-Tetradecen-1-ol_RT11	INCHIKEY:DQELOVNSWGCVQZ-VAWYXSNFSA-N	C 14H 28O	212.2	25.18	0.65
N-Hydroxymethylphthalimide	7.687468	7.729971	7.520343	7.830592	8.122185	7.568202	7.47557	7.252934	7.506314	7.635301	6.969563	7.407022	7.346172	7.350396	7.480645	7.823373	7.938001	7.56044	7.582198	7.983763	7.427269	7.547508	7.315241	7.03307	N-Hydroxymethylphthalimide	CASNO:118-29-6	C 9H 7NO 3	177	1.19	0.06
O-Desmethylverapamil (D-703)_RT3	8.002556	7.892049	8.259891	8.33262	8.66404	8.5049	5.980468		5.050938				7.276577	8.062706	7.602034	8.260541	7.288298	7.496476	5.434053	6.233767	5.4657	4.751965			O-Desmethylverapamil (D-703)_RT3	HMDB:HMDB14246	C 26H 36N 2O 4	440.3	13.65	0
Dioctyltin isooctylthioglycolate_RT1	6.801731	6.467069	6.896559	6.980683	6.999902	6.730484	6.869829	6.226232	7.138388	6.676877	6.452632	6.389721	7.079484	7.231804	7.207266	6.568101		7.153155	6.705616	6.723647	6.740669	6.358418	6.7436	6.383473	Dioctyltin isooctylthioglycolate_RT1	HMDB:HMDB31615	C 36H 72O 4S 2Sn	752.4	9.49	0.19
5-Bromo-7-(1-piperidinylmethyl)-8-quinolinol_RT2							8.585935	8.21664		8.650446		7.750968							7.846247	7.631339					5-Bromo-7-(1-piperidinylmethyl)-8-quinolinol_RT2	CASNO:94002-93-4	C 15H 17BrN 2O	320.1	7.72	0.09
NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT5							6.93439	6.561482			5.078903	6.674433							6.485662	6.886891	4.919493	6.067253	6.159094	4.560286	NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT5	INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N	C 19H 28O 12	448.2	11.69	0.04
3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT2		5.702538					5.190664	4.780267	7.118079			5.111535		7.218626	6.518137			5.28803	7.672563	5.993418	5.611276	5.697083	5.634583	5.085487	3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT2	INCHIKEY:LCKJKDMAMQKASH-GHXRWXCRSA-N	C 36H 64O 10	656.4	10.91	0.1
Cluster of lysoDGTS 20:6_RT1		7.47451	7.24543			6.885439		6.69912		6.446916	5.355502	5.176936	7.737137		6.474972	7.548974	7.324263	8.003886	6.632658	6.152482	6.043849	6.496998	6.436098	6.488625	Cluster of lysoDGTS 20:6_RT1	INCHIKEY:FZYGCDBWFKANBR-PKOLQRTINA-N	C 30H 47NO 6	517.3	13.37	0.2
lysoDGTS 20:6_RT1		7.47451	7.24543			6.885439		6.69912		6.446916	5.355502	5.176936	7.737137		6.474972	7.548974	7.324263	8.003886	6.632658	6.152482	6.043849	6.496998	6.436098	6.488625	lysoDGTS 20:6_RT1	INCHIKEY:FZYGCDBWFKANBR-PKOLQRTINA-N	C 30H 47NO 6	517.3	13.37	0.2
Retapamulin_RT7		7.47451	7.24543			6.885439		6.69912		6.446916	5.355502	5.176936	7.627534			7.548974	6.790845	6.452719	6.632658	6.152482	6.043849	6.496998	6.436098	6.488625	Retapamulin_RT7	INCHIKEY:STZYTFJPGGDRJD-FAJFTSBPSA-N	C 30H 47NO 4S	517.3	13.29	0.55
Tryptophyl-Glutamate_RT1	5.621093			6.132563	6.502231	5.90486				6.166276	5.103446	5.4319			4.638953	6.009557	5.735841	5.930446	6.034277	5.206114	5.770427	5.753222	5.207407		Tryptophyl-Glutamate_RT1	HMDB:HMDB29082	C 16H 18N 3O 5	332.1	1.06	0
PS(12:0/18:4(6Z,9Z,12Z,15Z))	6.154811	5.675923	6.353784	5.6769	5.794827	6.027817							5.344131	5.634459	6.658637										PS(12:0/18:4(6Z,9Z,12Z,15Z))	INCHIKEY:CSIWWWUMEQKZRR-QWMSTBEHSA-N	C 36H 62NO 10P	699.4	8.79	0
Phe-Arg_RT4		7.458223	7.354873	7.217806	6.864643	6.807878	6.893727	7.309935	7.040476	7.511168	7.117962	6.774827			6.976779	7.174809								6.960119	Phe-Arg_RT4	INCHIKEY:OZILORBBPKKGRI-UHFFFAOYSA-N	C 15H 23N 5O 3	321.2	15.86	0.15
Caffeic acid_RT1	6.948615	6.431454	7.18941	6.627331	6.636613	6.436965	5.804305	6.482637	5.879322	6.400284	5.959622	5.547366	7.067689	7.015034	7.223449	6.227529	7.658283	6.204687	6.906761	6.797205	6.651175	5.909125	6.424243	6.427229	Caffeic acid_RT1	INCHIKEY:CWVRJTMFETXNAD-PCNKEKKESA-N	C 16H 18O 9	354.1	6.23	0.03
Trimethaphan_RT1	7.229534	6.759106	6.729482	6.662535	6.860592	7.358665	6.089118		6.148038	6.023639	6.42564	6.452501	5.716131	6.959002	7.374252	5.352518	6.713116	7.177228	5.956063			6.107043	6.028914	6.225877	Trimethaphan_RT1	HMDB:HMDB15248	C 22H 25N 2OS	365.2	7.22	0.04
PA(18:0/0:0)_RT3									7.513528	6.659544			6.832767												PA(18:0/0:0)_RT3	INCHIKEY:LAYXSTYJRSVXIH-HXUWFJFHSA-N	C 21H 43O 7P	438.3	13.06	0.58
Gingerglycolipid B							7.018387	6.973723	7.254411	7.06768	6.162645	6.500889			7.787617	8.036781	7.273752	7.411481	7.022074	6.717618	6.746171	6.893194	6.740824	6.673398	Gingerglycolipid B	HMDB:HMDB41094	C 33H 58O 14	678.4	12.18	0
8R-HETE_RT4			7.676928						7.788293					9.051661		8.740004	7.684831	8.219975							8R-HETE_RT4	INCHIKEY:NLUNAYAEIJYXRB-GTYUHVKWSA-N	C 20H 32O 3	320.2	11.31	0.14
Chelerythrine cation_RT2	5.91107	6.045204	5.993486	6.125378	6.177696	6.434093	6.238754	6.339838	6.313275	6.428435	6.284006		5.497717	6.354961	6.360623	6.279617	6.376327	6.606966	6.290509	5.976202	6.396338	5.967994	6.132607	5.404794	Chelerythrine cation_RT2	CASNO:34316-15-9	C 21H 18NO 4	348.1	7.78	0.5
24-Acetyl- 25-cinnamoylvulgaroside_RT1	5.071815		6.439773	5.881184	5.907341	5.763342							5.840332	4.780631	6.496339	5.157593	4.881876	5.539158							24-Acetyl- 25-cinnamoylvulgaroside_RT1	HMDB:HMDB41368	C 36H 48O 8	608.3	7.76	0.01
Suxibuzone_RT5	7.057772	6.654276	7.497326	7.137394	7.281344	7.341787	7.790267	7.666121	7.634674	7.596205	7.45752	7.203186			7.208811	7.098905	6.986073	7.186665	8.000879	8.051915	7.818189	7.846151	7.915662	7.310977	Suxibuzone_RT5	HMDB:HMDB42019	C 24H 26N 2O 6	438.2	12.13	0
Acrimarine I	6.897867	6.988571	6.953078	6.795691	6.957216	6.819627	6.970096	6.403488	6.810981	6.434374	5.846394	5.082809	6.404438	6.734374	6.52965	7.127632	7.228932		5.753151	6.011813	6.052461		5.267865		Acrimarine I	HMDB:HMDB40387	C 34H 31NO 7	565.2	7.55	0.01
8,12-dihydroxy-9-chloro-5Z,10Z,14Z,17Z-eicosatetraenoic acid_RT3																		5.023614					6.834099		8,12-dihydroxy-9-chloro-5Z,10Z,14Z,17Z-eicosatetraenoic acid_RT3	INCHIKEY:BEZAFRRJMXICCZ-NFFKABDNSA-N	C 20H 31ClO 4	370.2	8.7	0.49
PE(18:2(9Z,12Z)/12:0)_RT1	7.179995	5.766524	6.902015	7.059713	4.778141	6.810198	4.827147	6.940038	7.604712	7.142212	6.871334		5.106891	7.089579	7.749752	5.353962	6.810907	6.996765	7.866474	6.459723	7.362695			7.150492	PE(18:2(9Z,12Z)/12:0)_RT1	INCHIKEY:ZBXMPECKIUYWLS-FLUNPBKGSA-N	C 35H 66NO 8P	659.5	11.62	0.78
2-(4-Methyl-1,3-pentadienyl)anthraquinone_RT1	5.742159	5.694703	6.706724	6.58783	6.399759	6.474147	5.736004	5.858166	5.474668	5.58884	5.396589	4.924888	6.914104	6.880868	6.864814	6.808753	7.188793	7.071603	5.942156	6.689184	5.879033	4.917032	6.582283	5.960402	2-(4-Methyl-1,3-pentadienyl)anthraquinone_RT1	HMDB:HMDB40915	C 20H 16O 2	288.1	3.11	0
2-Chloromaleylacetate_RT16							8.675503	8.582297																	2-Chloromaleylacetate_RT16	HMDB:HMDB60347	C 6H 5ClO 5	192	27.84	0.01
(S)-carnitinyl-CoA betaine_RT1									8.480507									8.209262							(S)-carnitinyl-CoA betaine_RT1	INCHIKEY:BBRISSLDTUHWKG-ZORKKWTOSA-N	C 28H 49N 8O 18P 3S	910.2	15.3	0.54
PE(22:2(13Z,16Z)/19:1(9Z))_RT1																			6.495465						PE(22:2(13Z,16Z)/19:1(9Z))_RT1	INCHIKEY:ZEMUKPRFJINTMM-FPKLAGQKSA-N	C 46H 86NO 8P	811.6	15.59	0.47
PA(17:0/0:0)_RT2								5.040153								5.600574			5.525225	6.594375	6.648719	6.127325	6.705419		PA(17:0/0:0)_RT2	INCHIKEY:AXKVUJMUBAXXKG-LJQANCHMSA-N	C 20H 41O 7P	424.3	10.69	0
myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)-_RT2	7.749242				6.824386	7.671874				7.965228															myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)-_RT2	CASNO:2582-79-8	C 24H 60O 6Si 6	612.3	9.94	0.55
8-Prenylquercetin 7,4'-dimethyl ether 3-rhamnosyl-(1->4)-rhamnoside_RT1	4.293347													5.331478	6.745051	6.553592				4.010119					8-Prenylquercetin 7,4'-dimethyl ether 3-rhamnosyl-(1->4)-rhamnoside_RT1	INCHIKEY:NSBMHMYRKNRGCQ-VZVOGRHGSA-N	C 34H 42O 15	690.3	13.83	0.21
PTH-methionine_RT3							7.02388	7.208465	6.740807	7.138373	7.206166	6.789				6.130337	6.318795	5.85356	6.970145	6.648266	6.761905	7.413147	7.447363	7.577245	PTH-methionine_RT3	CASNO:4370-90-5	C 12H 14N 2OS 2	266.1	6.56	0
MLS001074110-01!_RT4		7.532074	7.466879	7.251138	7.305382	7.240635	7.514015	7.424943	7.4731	7.77149	7.222569	7.252925		7.182563	7.165623	7.46814		7.581964	7.561926	7.556886	7.466284	7.456567	7.532705	7.364588	MLS001074110-01!_RT4	INCHIKEY:VNJHUUNVDMYCRH-UHFFFAOYSA-N	C 21H 29NO 4S	391.2	15.96	0.34
7-Ethyl-4E-dodecen-6-one_RT5		7.932004			8.023668	7.622301		8.035972		8.064104	7.677749	7.76925	7.522602		7.971148				8.228472		8.200133			7.905356	7-Ethyl-4E-dodecen-6-one_RT5	INCHIKEY:OSINZOMCCVVWFZ-ZRDIBKRKSA-N	C 14H 26O	210.2	25.07	0.52
Vitamin C_RT2								7.179843		7.172677								6.79511			6.939743		7.005298	7.068649	Vitamin C_RT2	CASNO:50-81-7	C 6H 8O 6	176	9.3	0.57
Pronestyl_RT1							7.164363	6.822636											7.294037	7.449612	6.560194	7.361247	6.92761	6.700637	Pronestyl_RT1	INCHIKEY:REQCZEXYDRLIBE-UHFFFAOYSA-N	C 13H 21N 3O	235.2	5.37	0
Ragaglitazar_RT3							6.59027			6.919689	6.620194		6.582646		6.7369		6.640547	6.751835		6.603991	6.765999				Ragaglitazar_RT3	CASNO:222834-30-2	C 25H 25NO 5	419.2	10.84	0.22
L-beta-aspartyl-L-serine _RT6		5.045564				5.373277													6.322544						L-beta-aspartyl-L-serine _RT6	HMDB:HMDB11168	C 7H 12N 2O 6	220.1	12.14	0.57
Farnesylthiosalicylic acid amide_RT3	6.661813	6.804444	6.450023	6.751523	6.71406	6.27907			5.442692				6.523604	6.807972	6.477986	6.641211	6.695127	6.906192	5.689968	5.635043	4.786863		4.918115		Farnesylthiosalicylic acid amide_RT3	CASNO:1092521-74-8	C 22H 31NOS	357.2	9.49	0
Gancaonin F_RT2													7.079771	7.191994			6.014437								Gancaonin F_RT2	INCHIKEY:YURHIASRSSMERJ-UHFFFAOYSA-N	C 21H 16O 6	364.1	7.94	0.01
Argenteane_RT1									6.998773										6.768881		6.971166				Argenteane_RT1	HMDB:HMDB39454	C 40H 46O 8	654.3	9.42	0.18
PI(13:0/13:0)_RT1							6.722003												6.846292						PI(13:0/13:0)_RT1	INCHIKEY:DQOHNDIQNIVWFQ-MFABATAQSA-N	C 35H 67O 13P	726.4	12.79	0.55
PI 26:0							6.722003	8.557098		8.272407			7.19549	6.700593			4.55351		6.846292	8.781958					PI 26:0	INCHIKEY:MYTQNSGNHRDDQP-ZXSJSSQNNA-N	C 35H 67O 13P	726.4	13.11	0.22
Halaminol A_RT6	7.989596																								Halaminol A_RT6	INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N	C 14H 29NO	227.2	22.93	0.47
Isodesmosine_RT2	7.287487	7.247554	6.470162	6.108225		5.473171	6.726495	6.866357	6.817732	4.501387	5.827788	5.835164	6.611581	6.451202	6.207815	6.935214	6.33014	6.131738	6.531232	5.705578	5.88393	6.413374	6.608845	6.383991	Isodesmosine_RT2	HMDB:HMDB00739	C 24H 40N 5O 8	526.3	11.13	0.01
Acidissiminol_RT7	6.677853	6.554855	6.564491	6.431446	6.538921	6.57197	6.468378	6.518821	6.383273	6.592023	6.532636	6.418295		6.40106	6.374423	6.593026			6.603745	6.52981	6.6208	6.632506	6.518118		Acidissiminol_RT7	HMDB:HMDB38618	C 25H 31NO 3	393.2	13.36	0.17
MLS001142816-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid		6.712432	7.02779	6.600688										6.995814		6.777742		6.904668				6.797896	6.661646		MLS001142816-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid	INCHIKEY:BUKIYBRHWQNVOV-GOTSBHOMSA-N	C 26H 33N 3O 6S	515.2	9.11	0.3
Tsugarioside B				6.113211			7.000206	6.621746	5.725501						7.306423			6.263631	6.142838	7.489273	7.918858	7.198433	7.186631	6.966942	Tsugarioside B	HMDB:HMDB35509	C 37H 60O 7	616.4	16.24	0.01
PI(16:0/19:1(9Z))_RT2							7.195792	6.870949	6.289073	6.164168		4.973266				7.323844			7.986641	7.723323	7.917309	8.050102	7.397891	7.18338	PI(16:0/19:1(9Z))_RT2	INCHIKEY:PDGLZWPDSVMVGS-UGGSEQNZSA-N	C 44H 83O 13P	850.6	14.14	0
Kurilensoside G_RT1		6.567697			6.85303		6.828413	7.21853	6.674643	7.111571	7.395341	7.266243		7.065981		6.63703				6.726264	6.914282	7.228703	7.423069	7.159885	Kurilensoside G_RT1	INCHIKEY:BAPIUISJCSENCQ-IMMOWDRRSA-N	C 32H 54O 10	598.4	14.75	0
12-Hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate	7.015944	6.505358	6.909838	6.173379	6.029492	5.227791	6.63141	6.686852	6.652615	6.242989	5.149596	5.310182	6.908547	6.853055	6.885443	6.645517	5.989338	5.765843	6.741032	5.967408	6.309666	6.330997	6.223701		12-Hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate	HMDB:HMDB60118	C 24H 42O 10	490.3	10.81	0.02
PI 30:5_RT2							5.621745													5.544371	6.13471	6.525127		4.875514	PI 30:5_RT2	INCHIKEY:JAVSXOVTLFGEMZ-AQPAIFHUNA-N	C 39H 65O 13P	772.4	14.15	0.23
L-Phosphoarginine_RT1	6.189775	6.719933	6.371978	6.440265	6.115936	6.399016								5.467256	5.688425	5.541164	6.747469	6.112046		3.938938					L-Phosphoarginine_RT1	HMDB:HMDB29438	C 6H 15N 4O 5P	254.1	7.11	0
4-Acetamidoantipyrin							6.061446	5.932849		5.536294	6.445667	5.149491					5.485336		8.709786			6.591377	8.498849	6.205728	4-Acetamidoantipyrin	INCHIKEY:OIAGWXKSCXPNNZ-UHFFFAOYSA-N	C 13H 15N 3O 2	245.1	6.47	0.11
(S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran_RT4	6.297616	5.912601	6.294223	5.775624	6.312131	5.210305	5.984846	6.435005	6.383578	6.744812	6.286273	6.353607	5.080321	6.224786	6.408216	6.069748	6.100661	5.561236		6.06735	6.400826	6.266541	4.948309		(S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran_RT4	HMDB:HMDB30486	C 13H 14O 4	234.1	8.99	0.36
N-(1-Deoxy-1-fructosyl)threonine_RT1	6.452412	6.48981	6.735565	6.365632	7.052048	6.541627	6.688522	6.479626	6.522992	6.26187	6.012754	5.53329		6.246343	6.790748	7.305585	7.166986	6.828993	7.529482	6.72644	6.651569	6.699875	5.976522		N-(1-Deoxy-1-fructosyl)threonine_RT1	HMDB:HMDB37843	C 10H 19NO 8	281.1	1.07	0.05
Dukunolide A_RT2							5.770076		5.144214										7.245474	5.629663	5.581135	5.828865	5.565875	4.707932	Dukunolide A_RT2	HMDB:HMDB35683	C 26H 26O 9	482.2	11.94	0
Eriodictyol 5,3'-di-O-glucoside_RT5	6.894541	6.753685	6.799496	7.320217	6.938357	5.8214	6.80456	5.820809	6.536663	6.0971		5.303479	6.200128		6.596852	6.624698	5.67973	5.318134	6.40348	5.46457					Eriodictyol 5,3'-di-O-glucoside_RT5	INCHIKEY:HKQQKSZMCFFSJH-VCHUQILVSA-N	C 27H 32O 16	612.2	7.54	0.02
2,4-Dihydroxyacetophenone 5-sulfate_RT1	7.60919	7.460665	7.688542	6.919726	7.254999	7.312595	7.719197	8.051904	7.743094	7.54359	6.879006	7.37693		4.800433		6.849267	7.379255	7.507074	6.614437	7.857054	7.646633	6.944827	7.671902	7.323296	2,4-Dihydroxyacetophenone 5-sulfate_RT1	HMDB:HMDB41646	C 8H 8O 6S	232	0.91	0
N-Methylcalystegine C1_RT3							7.222376									7.75451							7.365401		N-Methylcalystegine C1_RT3	HMDB:HMDB36394	C 8H 15NO 5	205.1	2.2	0.61
Methyclothiazide	4.684282	6.045388	5.537655		6.676816		6.760859	5.400429	6.754354	6.074936		5.199865	5.826838	5.296695	6.188989	6.438286			6.058852		4.67317	5.773288			Methyclothiazide	HMDB:HMDB14377	C 9H 11Cl 2N 3O 4S 2	359	1.22	0.58
Carbamimidothioic acid_RT2		7.363987														7.623279									Carbamimidothioic acid_RT2	INCHIKEY:LTHWZZOUNJCHES-UHFFFAOYSA-N	C 3H 8N 2O 3S 2	184	2.21	0.54
3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone_RT1	6.543671	6.313997		5.459214	4.764233		7.269727	7.698103	7.011739		7.738925	7.150373		6.244096	6.260033	4.67617			6.701192	4.341683	5.452253	4.687574		4.689276	3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone_RT1	INCHIKEY:OPTNSSIVXUBMMA-CAOOACKPSA-N	C 26H 32O 6	440.2	7.94	0.06
Paromomycin_RT1						7.019909																			Paromomycin_RT1	HMDB:HMDB15490	C 23H 45N 5O 14	615.3	8.63	0.47
2-Aminomuconic acid semialdehyde_RT2							6.690467	7.519079	6.720141		7.972347		7.18827	7.116741	6.922651		6.787415	6.902574	7.543267					7.820299	2-Aminomuconic acid semialdehyde_RT2	HMDB:HMDB01280	C 6H 7NO 3	141	1.35	0.67
Isovitexin 7-O-sulfate_RT10				7.645531									7.111331		7.536397										Isovitexin 7-O-sulfate_RT10	INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N	C 21H 20O 13S	512.1	7.33	0.28
Simmondsin 2'-ferulate_RT2	7.020655	6.948456	6.820727	6.704601	6.800333			5.101886				4.700686	6.428807	6.911558	7.262215	6.805159	6.509375	6.578501	4.680741	5.763234	4.588316	5.406205	6.026663		Simmondsin 2'-ferulate_RT2	HMDB:HMDB35475	C 26H 33NO 12	551.2	9.04	0
Anandamide (20:l, n-9)_RT1	6.740205	6.650703	6.867384	5.96231	6.387698	6.40648	6.559016	7.29756	6.909954	6.91635	6.850344		6.162583			7.125423	7.20404	7.299875	6.933631	7.084053		7.156406	6.904121	7.160846	Anandamide (20:l, n-9)_RT1	INCHIKEY:YDKRGMXLBRWZJR-KTKRTIGZSA-N	C 22H 43NO 2	353.3	16.86	0.02
2-Acetylpyrrolidine_RT4															9.104692										2-Acetylpyrrolidine_RT4	HMDB:HMDB37293	C 6H 11NO	113.1	21.06	0.47
alpha-Ionol O-[arabinosyl-(1->6)-glucoside]_RT1			5.777673										6.863775												alpha-Ionol O-[arabinosyl-(1->6)-glucoside]_RT1	HMDB:HMDB38732	C 24H 40O 10	488.3	12.87	0.5
IPC 18:0;3/18:0;1_RT1	6.881442	6.504737	7.656528	6.454751	6.598965	6.705557	4.971754	4.811667		6.226433			7.114933	6.721777	7.07643	6.90949	7.110986	6.895287	6.856784	4.369552	5.860543		4.605008		IPC 18:0;3/18:0;1_RT1	INCHIKEY:BLSFXPNXZBTRNZ-PRTUSHCASA-N	C 42H 84NO 13P	841.6	14.4	0
(+)-4-Carene_RT6								7.204266																	(+)-4-Carene_RT6	HMDB:HMDB59726	C 10H 16	136.1	17.83	0.47
1-Octadecanoyl-sn-glycero-3-phosphocholine_RT3				6.84026														6.833984							1-Octadecanoyl-sn-glycero-3-phosphocholine_RT3	INCHIKEY:IHNKQIMGVNPMTC-UHFFFAOYSA-N	C 26H 54NO 7P	523.4	14.22	0.56
PE(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT3		5.555142	5.236011					5.020865					7.191012	5.484306	7.110938				5.549189	6.025898	5.234174				PE(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT3	HMDB:HMDB09566	C 47H 80NO 8P	817.6	19.76	0
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide	6.763501	7.011449	7.054895	6.824481	6.938653	6.687263							5.63644	6.022761	6.402509	5.946467	6.051264	6.172575		4.713885					4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide	HMDB:HMDB59971	C 17H 22O 11	402.1	1.19	0
MLS001142766-01!(2S)-2-[[1-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid							7.015502	6.926998	6.696497	7.285325	7.135026	7.142378							6.989228	6.813869	6.947306	6.772682	6.574893	6.841498	MLS001142766-01!(2S)-2-[[1-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid	INCHIKEY:LVPYCCYRBXQBCX-LOSJGSFVSA-N	C 28H 37N 3O 6S	543.2	10.25	0
1-Tridecanoyl-sn-glycero-3-phosphoserine_RT1	6.685884						7.392887	7.137878	7.587514	7.353042	7.727298	7.649914	7.213629			6.993405		6.919851	6.862518	7.168739	6.989088		6.419981	5.672666	1-Tridecanoyl-sn-glycero-3-phosphoserine_RT1	CASNO:1246341-65-0	C 19H 38NO 9P	455.2	7.69	0
Panaxydol linoleate	5.738437	5.235585	6.18126	6.310305	5.832654	5.595477	6.114001	5.893463	6.293267	6.518104	5.755068	6.182127	5.954477	6.011445	6.356168	6.483297	6.464333	6.344566	5.988092	6.091369	6.055105	6.536338	6.275584	6.241967	Panaxydol linoleate	HMDB:HMDB41205	C 35H 54O 3	522.4	11.55	0.12
Litcubinine_RT3			7.264214		6.715576	7.09608	6.995525	7.597501	7.465499		7.176353	7.288868				7.409282	7.148481	7.444432		7.245943		7.077441	7.136499	7.102739	Litcubinine_RT3	HMDB:HMDB32650	C 18H 20NO 4	314.1	15.7	0.04
Cyclohexasiloxane, dodecamethyl-_RT4						7.26883			7.499437																Cyclohexasiloxane, dodecamethyl-_RT4	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	15.24	0.54
Delavirdine_RT2	7.597773		7.192887														6.695211	6.991937							Delavirdine_RT2	HMDB:HMDB14843	C 22H 28N 6O 3S	456.2	6.92	0.03
N-Desmethyl Clarithromycin		5.045089					6.534982													8.150794			5.290403		N-Desmethyl Clarithromycin	INCHIKEY:CIJTVUQEURKBDL-UHFFFAOYSA-N	C 37H 67NO 13	733.5	16.13	0.6
gamma-sanshool		5.248688	5.759528	5.947555	5.802802		6.294998	6.016444	6.466002	6.326002	6.093322	6.203649	6.03188	6.189835		5.665978	5.831047	5.930907	6.364514	7.022061	6.750526	6.622499	6.885953	6.677504	gamma-sanshool	INCHIKEY:KVUKDCFEXVWYBN-JDXPBYPHSA-N	C 18H 27NO	273.2	10.57	0
Histidinal_RT13	8.773154	8.674983	8.598025	8.687808	8.629045	8.426111	7.947176	8.219552		8.047528	8.377314	7.915755	8.868394	8.985665	8.904388	8.639154	8.593438	7.842434	7.997485	8.668965	8.043574	8.684155	8.017329	8.004084	Histidinal_RT13	HMDB:HMDB12234	C 6H 9N 3O	139.1	20.58	0.01
PC(18:3(9Z,12Z,15Z)/20:1(11Z))																					7.500569	6.676489			PC(18:3(9Z,12Z,15Z)/20:1(11Z))	HMDB:HMDB08209	C 46H 84NO 8P	809.6	16.12	0.51
3,5,7,2',4',5'-Hexamethoxyflavone_RT1	5.134325	6.695489	6.483161	5.957152	7.106218		8.067527	7.897538	8.014321	7.885906	7.539059	7.495224	6.993217	6.335877	7.081315	7.224075			8.054376	7.892092	7.858529	8.871658	7.220666	7.120255	3,5,7,2',4',5'-Hexamethoxyflavone_RT1	INCHIKEY:HWMGTYHXLRBKSP-UHFFFAOYSA-N	C 21H 22O 8	402.1	1.22	0.01
Amitraz_RT3		7.203259	7.172588	7.169254	7.131475	7.065889	7.092762	7.025641	6.981843	7.183986	6.968043	6.96369	6.878297	7.333086	7.150428	7.142849	7.406867	7.265931	7.246006	7.479043	7.146772	7.642768	7.17242	6.975903	Amitraz_RT3	INCHIKEY:QXAITBQSYVNQDR-UHFFFAOYSA-N	C 19H 23N 3	293.2	12.71	0.49
MLS001401378-01!NELFINAVIR MESYLATE	6.543176	6.067111	6.106046	5.945296	6.213693	6.129332	6.107239	6.400487	6.215127	6.369436	6.157656	6.197507	5.545255	5.584352	6.085169	6.042547	6.096528	4.696737	6.134977	4.41852	6.111226		6.021032		MLS001401378-01!NELFINAVIR MESYLATE	INCHIKEY:NQHXCOAXSHGTIA-MJSGRRQOSA-N	C 33H 49N 3O 7S 2	663.3	10.04	0.1
Rhamnetin 3-O-sulfate_RT1	6.99508	7.008503	6.902756	7.008556	6.346645	7.038229	7.468984	7.631488	7.199935	7.479805	7.717991	7.510746	6.606585	6.9153	7.03141	6.622215	6.849489	6.394751	7.407327	7.39973	7.252622	6.081775	6.695386	7.752871	Rhamnetin 3-O-sulfate_RT1	INCHIKEY:ZSMARJBHMMLACO-UHFFFAOYSA-N	C 16H 12O 10S	396	2.75	0.04
O-Methylsomniferine_RT2	7.183092	7.215261	6.84575		7.16247				5.193528	5.982458					7.176856	6.934248	7.678278		7.965455		7.186457	6.755675	4.868241		O-Methylsomniferine_RT2	HMDB:HMDB38586	C 37H 38N 2O 7	622.3	16.03	0.33
m-Cymene_RT8						7.728943	8.039096																		m-Cymene_RT8	HMDB:HMDB13806	C 12H 18	162.1	24.52	0.54
MLS002153475-01!SU 6656_RT2	6.139571	7.092122	6.603735	6.364189	6.294942		5.903985	5.622058	5.779099	6.085112	6.532555	6.870575			4.931947	5.315566	7.005452	5.817502	6.26538	5.313618	4.814978	5.621235	5.848109		MLS002153475-01!SU 6656_RT2	INCHIKEY:LOGJQOUIVKBFGH-YBEGLDIGSA-N	C 19H 21N 3O 3S	371.1	16	0.04
PC 35:10_RT3																					6.47279		7.427154		PC 35:10_RT3	INCHIKEY:MAQUOWFEZMGGGN-VYQTWAKINA-N	C 43H 66NO 8P	755.5	12.69	0.51
Methyl 6,7-dimethoxycoumarin-4-acetate_RT1			5.267622	5.169756	6.202993					4.405953			6.583632	6.50099	6.870959	6.777053	6.159185	6.021711	5.316485						Methyl 6,7-dimethoxycoumarin-4-acetate_RT1	CASNO:88404-16-4	C 14H 14O 6	278.1	0.96	0
Epimedoside E							7.064682	7.530079	7.236883	7.471667	6.979275	7.264512	5.309856						7.12673	7.355959	7.198411	6.974667	6.843338	6.823657	Epimedoside E	INCHIKEY:XDBZJWHRPCMWOO-CLLDRPRKSA-N	C 37H 46O 19	794.3	8.9	0
Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT10			7.833173	8.211053	8.092553									8.063698				7.904672				8.131896			Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT10	HMDB:HMDB40336	C 9H 19NS 2	205.1	20.1	0.39
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one_RT5									5.437242	5.414254		4.561035		4.899021		5.520123	5.72478	4.463449	5.574047	3.939702	4.841467	6.629747	6.129373		1-Acetoxy-2-hydroxy-16-heptadecyn-4-one_RT5	INCHIKEY:HZHSVQVECJXVRP-UHFFFAOYSA-N	C 19H 32O 4	324.2	13.17	0.15
Xeniasterol-b_RT3	5.426119	5.42349	6.266415	5.134915	6.567721		5.755129	5.918555	6.022557	6.401737	5.84329	6.586029	6.597043	6.949013	6.563569	5.431004	6.274152	5.333412	4.599977	5.61289	5.780731	6.414789	5.88747	5.801557	Xeniasterol-b_RT3	INCHIKEY:YQEBNQBWFBVVNB-WFRMYLOFSA-N	C 30H 50O 5	490.4	17.18	0.11
4,8-Dimethyl-1,3E,7-nonatriene_RT12				7.763166																					4,8-Dimethyl-1,3E,7-nonatriene_RT12	INCHIKEY:LUKZREJJLWEWQM-YRNVUSSQSA-N	C 11H 18	150.1	29.46	0.47
Amiphenazole	7.144814	6.622073		7.027202	7.496591	6.942452	7.671688		7.527684			7.37832				6.728699	6.786037	6.479235	6.35741	6.481107			6.963614		Amiphenazole	CASNO:490-55-1	C 9H 9N 3S	191.1	1.23	0.2
Hydrocinnamic acid_RT4					7.744335		7.190605	6.706665		6.759402	6.994822	6.601585	6.595468		5.290473		6.07929	5.493113	8.072803	8.204489	6.660988		7.77877	6.770309	Hydrocinnamic acid_RT4	CASNO:501-52-0	C 9H 10O 2	150.1	13.72	0.09
PS(15:1(9Z)/0:0)_RT3	6.708838						7.907501					8.027039		7.596193			7.134999					7.832394			PS(15:1(9Z)/0:0)_RT3	INCHIKEY:OOFVILSDFIYUCR-MGBKSAOESA-N	C 21H 40NO 9P	481.2	8.02	0.88
MLS001141331-01!(2S)-2-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid_RT2	5.151464	5.019791	5.4364			4.907959	6.533418	6.580141	6.698465	6.622717	6.637187	6.340614		4.584731	5.594301				6.614543	6.709295	6.512185	6.60066	6.500338	6.688188	MLS001141331-01!(2S)-2-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid_RT2	INCHIKEY:XKWILXCQJFNUJH-DEOSSOPVSA-N	C 29H 27NO 6	485.2	5.77	0
lysoDGTS 18:5_RT1	7.343116	7.300917	7.439671			7.480629		6.90518	7.506073	6.732373		6.699173		6.903438	7.181722	7.700722	7.745029	7.512546	7.031972	7.319593	6.973426	6.979066	6.994425	6.789984	lysoDGTS 18:5_RT1	INCHIKEY:DPBQZDIEKPOYIG-WEZXSMQGNA-N	C 28H 45NO 6	491.3	11.33	0.04
Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)													6.265132	6.747064	6.654224			5.89757		3.965601					Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)	INCHIKEY:VOLQPULSOMKKEF-NEEQTPNSSA-N	C 31H 28O 16	656.1	2.9	0
PyroGlu-Trp-Lys	6.049699	5.64218	6.113774	6.242773	6.458269	6.433547	5.834668	5.612416	5.463305	5.769457	5.909436	5.852361	6.122193	6.166576	6.703435	5.845544	6.227416	6.490932	5.832593	6.376678	5.334741	5.316628	5.819592	5.902006	PyroGlu-Trp-Lys	INCHIKEY:GMGGWUMZJHUWKG-UHFFFAOYSA-N	C 22H 29N 5O 5	443.2	8.38	0.04
PE 32:6																			6.925892						PE 32:6	INCHIKEY:VOPNSQYDSBARQN-MRTRXQSWNA-N	C 37H 62NO 8P	679.4	11.14	0.47
PS(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))	8.172601	8.456062	8.466297	8.15167		8.41844	7.529737		7.295703		5.451872	6.925353		8.403057	8.474895	7.99696	7.916714	8.065767							PS(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))	INCHIKEY:BLVCYLFOBFRSDN-NYNDEQJMSA-N	C 48H 76NO 10P	857.5	13.73	0.01
_130133_RT2	7.275688	7.935485			6.892493		7.343212	7.556732			6.795286				6.519385	7.289805	7.441669	7.227441	7.576214	7.590411	7.18809		7.001729	6.853097	_130133_RT2	INCHIKEY:JYCYCQGMUFHEDI-WDQMFPLDSA-N	C 14H 24O 4	256.2	15.68	0.05
Berberrubine_RT3		6.514139	4.832692	5.461494	6.148973	5.469539	7.46048		7.395267		7.494591		6.633536	5.649632	5.24472	5.68648	5.093836	7.223912		7.632451	7.338066	6.631286	7.889696	7.51921	Berberrubine_RT3	HMDB:HMDB30266	C 19H 16NO 4	322.1	10.71	0.55
Alpha-Tetrasaccharide_RT2																5.140085				6.341282					Alpha-Tetrasaccharide_RT2	HMDB:HMDB00445	C 26H 45NO 20	691.3	14.69	0.5
N-(2-fluro-ethyl) 2-methyl-arachidonoyl amine_RT1	6.831001	6.422868	6.91287	6.526965	7.025044	7.354925							6.209378	6.127892	6.047709	7.26148	6.685624	7.22606	5.658595	5.067129	5.399262		5.892574		N-(2-fluro-ethyl) 2-methyl-arachidonoyl amine_RT1	INCHIKEY:HMMNZALKMVCHHZ-ZKWNWVNESA-N	C 23H 38FNO	363.3	14	0
5-Dodecenoic acid_RT4	9.214136																9.467559			9.64926					5-Dodecenoic acid_RT4	HMDB:HMDB00529	C 12H 22O 2	198.2	4.91	0.63
.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT5								7.85497	7.432589	7.554269		7.067781								7.894922			7.43834		.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT5	CASNO:959266-89-8	C 20H 44O 3Si 2	388.3	17.51	0.35
Isopentenyladenine-9-N-glucoside_RT2	7.298579				6.669641	6.655594													7.263479						Isopentenyladenine-9-N-glucoside_RT2	HMDB:HMDB12240	C 17H 25N 5O 4	363.2	15.51	0.57
SQDG 43:3_RT1																				7.367207					SQDG 43:3_RT1	INCHIKEY:OGCAPDIDAKLQDK-VSVDKUNDSA-N	C 52H 94O 12S	942.6	14.76	0.47
NCGC00384965-01!4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol_RT2										6.745936															NCGC00384965-01!4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol_RT2	INCHIKEY:QKHJBWUGXMKHAK-UHFFFAOYSA-N	C 19H 24O 4	316.2	12.89	0.47
NCGC00347686-02!N-[3-[5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide	6.806417	6.808408	6.583969	6.434196	6.664755	6.583761			5.362284				5.326416	7.217415	6.749357	7.135655	6.407031	5.600029							NCGC00347686-02!N-[3-[5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide	INCHIKEY:JXJRJDNSPWNZOK-UHFFFAOYSA-N	C 28H 47N 9O 13	717.3	12.33	0
Cys-Cys_RT3																		7.862535							Cys-Cys_RT3	INCHIKEY:OABOXRPGTFRBFZ-UHFFFAOYSA-N	C 6H 12N 2O 3S 2	224	12.63	0.47
4-Carboxyphenylglycine_RT1	7.920963	8.00256	7.904617	8.089303	8.426712	7.733809	8.266906	8.128114	8.098083	8.427935	7.184474	8.166704	7.703628	7.648985	7.874838	8.074521	8.255004	7.862086	8.273554	8.412562	7.983423	8.197967	7.899504	7.78715	4-Carboxyphenylglycine_RT1	HMDB:HMDB02016	C 9H 9NO 4	195.1	1.23	0.61
Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside					5.337163	5.355004								5.882452	5.753561		6.586343	6.335411		4.690653	5.062466		4.938822		Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside	INCHIKEY:QBXRXORKIXERDE-GLVOJIAGSA-N	C 42H 46O 25	950.2	10.82	0.07
NCGC00347722-02!(2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid_RT1	6.859652		6.937131	6.498035	6.551844	6.77402		6.842335					5.720139		6.568463		6.916223			6.748794	6.900181			6.651608	NCGC00347722-02!(2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid_RT1	INCHIKEY:NNPPLRJHBQPBAQ-UKRBZAIKSA-N	C 23H 40O 5	396.3	15.2	0.49
1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3_RT2	7.574766				8.021712			7.627564			7.68349		7.491749	8.293109	8.263292	7.043076	7.739528			7.438574			7.262976	7.384777	1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3_RT2	INCHIKEY:VSOWXEHVBCDXAY-HUFDJAIPSA-N	C 32H 44F 6O 4	606.3	9.53	0.3
7-Oxotetradecanoic acid_RT4	5.867107	6.082891	6.03866	6.738566	5.9946	5.811655	6.635348	6.834715	6.405987	5.594588		5.49621	6.565142	5.682695	6.172493	6.152903	6.298392	6.577663	6.936615		6.122858	6.684943	6.755931	6.593004	7-Oxotetradecanoic acid_RT4	INCHIKEY:CDYSHNKYPKNGES-UHFFFAOYSA-N	C 14H 26O 3	242.2	11	0.04
PG 43:6	6.672604	6.890944	6.699774	6.545299	6.611205	6.630826								6.752917	6.641098	6.824558	6.672476		6.875055	6.129109		6.269054	5.819521		PG 43:6	INCHIKEY:YABRAUMPWWEKAJ-BFXFBKFPNA-N	C 49H 85O 10P	864.6	14.88	0.03
PS(22:4(7Z,10Z,13Z,16Z)/0:0)_RT2	6.891945	7.059431	6.437063		7.739915	7.091234	6.824126	4.856368	6.992421		7.220935	7.217671	5.923279	6.969529	7.276252	6.817009	7.116552	7.117337	6.761716	6.876146	6.12751				PS(22:4(7Z,10Z,13Z,16Z)/0:0)_RT2	INCHIKEY:JTHCCKGEGXLBGO-BIVCQWAISA-N	C 28H 48NO 9P	573.3	8.92	0.14
Lyciumoside VIII_RT1							5.707918	5.036259					5.664269	6.073041	6.590254										Lyciumoside VIII_RT1	HMDB:HMDB33210	C 32H 54O 13	646.4	11.74	0
6,14-dimethyl-hexadecanoic acid_RT13									7.754647					7.795263											6,14-dimethyl-hexadecanoic acid_RT13	INCHIKEY:RYLGKLLOKWKKRY-UHFFFAOYSA-N	C 18H 36O 2	284.3	28.98	0.56
Thiethylperazine	9.114456	9.248955	9.31993	9.409793	7.375001	9.055585	6.291259	5.30529	5.903994	5.532369	5.690235	5.653249	5.786837	9.019806	6.87453	9.458085	9.47369	9.271352	6.127824	4.59724	5.421015	6.253385	4.941869		Thiethylperazine	CASNO:1420-55-9	C 22H 29N 3S 2	399.2	1.2	0
TiaprideMet_RT2	7.434219	7.690366	7.083893	7.238922			7.144775			7.280873				4.790354	6.89905		7.231066		7.674457	7.263837	6.949717				TiaprideMet_RT2	CASNO:98517-73-8	C 14H 22N 2O 4S	314.1	15.7	0.1
8Z,10E-Dodecadienal_RT9								8.327122	8.18646																8Z,10E-Dodecadienal_RT9	INCHIKEY:TYICDYOLAPJHGA-IAROGAJJSA-N	C 12H 20O	180.2	28.14	0.02
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:1(9Z))_RT1		6.143797		6.189967	6.325473								7.026728	5.74075	6.284367		6.080263	5.993629							PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:1(9Z))_RT1	INCHIKEY:ABWJFWPNNHPFQC-ZDKCYFNUSA-N	C 40H 65O 8P	704.4	11.94	0.04
Luteone 7-glucoside_RT1		6.343839	6.593332	6.174366	7.289793		7.000122	6.293775	7.149244	6.96935	6.098644	6.912166	5.557181	6.046144	6.920885	7.295172			6.522921	6.493181	6.985202	6.898564	6.723215	6.04825	Luteone 7-glucoside_RT1	HMDB:HMDB39316	C 26H 28O 11	516.2	1.22	0.74
3-Hydroxy-5Z-octenyl acetate_RT7											7.496997														3-Hydroxy-5Z-octenyl acetate_RT7	HMDB:HMDB30369	C 10H 18O 3	186.1	15.59	0.47
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT6								6.961311							8.171666	8.392895				7.466871	8.239775	8.22911			3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT6	INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N	C 21H 20O 13S	512.1	6.62	0.62
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)			4.481887				6.018605	6.427518		6.967927	4.805918	6.790459							5.272328	6.146271	6.559253	7.326965	6.648118	6.942441	PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)	HMDB:HMDB09625	C 47H 84NO 8P	821.6	15.16	0
Kamahine C_RT1	7.399125		7.526718		7.186372		7.241103	7.530172			7.038728						7.571653					7.170814		7.509143	Kamahine C_RT1	HMDB:HMDB38935	C 14H 20O 5	268.1	15.65	0.4
SM 26:1_RT1	6.125646	7.144068	7.357395	6.420441	7.114095	7.245391	6.106878	5.71465	7.074204	5.368662	5.849433	6.372752	6.59105	7.174945	7.13926	7.050812	7.434766	7.512587	6.024724	4.915834	6.346081	6.575513		6.078909	SM 26:1_RT1	INCHIKEY:FWQVSKLAFQGBQG-SVJXYSMXNA-N	C 31H 63N 2O 6P	590.4	10.73	0.03
4,7-Didehydroneophysalin B_RT2							6.833094	6.709698	6.406081	6.499605	6.788171	6.640706	5.743994						6.609015	6.881288	6.755725	6.604297	6.543787	6.474963	4,7-Didehydroneophysalin B_RT2	HMDB:HMDB39695	C 28H 28O 9	508.2	7.11	0
4-Epiisoinuviscolide_RT2	6.376006	7.198641	7.097716	7.057175		7.155768			5.604003	5.110184	5.149337	6.227617	7.115439	8.23413	7.125996	6.985864	8.701818	7.190568	6.87859	6.447367	6.578275	5.492971	4.959357	5.020355	4-Epiisoinuviscolide_RT2	HMDB:HMDB31378	C 15H 20O 3	248.1	7.86	0
Palmidin A_RT3							7.770166	7.753866		7.352371			6.806111						6.93883	7.796141	6.807772		6.919013	7.706083	Palmidin A_RT3	HMDB:HMDB34038	C 30H 22O 8	510.1	14.21	0.14
Famprofazone_RT1	7.170269		7.468355	7.595129		7.187029				7.249372	6.737856	7.242584	7.708953	7.865343	7.693506		7.76522	7.469397			7.296113		7.415307	6.967033	Famprofazone_RT1	HMDB:HMDB41891	C 24H 31N 3O	377.2	7.86	0.11
PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))							4.661763	5.961822											5.299603	6.15306	4.61628	4.91143	5.64445		PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:RTHPACPSVPHLAN-FHCBXFGQSA-N	C 43H 73O 7P	732.5	14.35	0.07
(E)-Squamosamide_RT1	8.010938							8.411545		8.611765						7.90103				8.552173	8.451706				(E)-Squamosamide_RT1	HMDB:HMDB41088	C 26H 27NO 7	465.2	6.66	0.37
Ptelatoside A_RT2			5.324812					6.713746												5.836889					Ptelatoside A_RT2	HMDB:HMDB32600	C 19H 26O 10	414.2	16.2	0.58
PS(13:0/14:1(9Z))	7.641112	7.903771	7.883004	7.304351	7.062147	7.542265								6.049766		7.02744	6.855815	6.517316							PS(13:0/14:1(9Z))	INCHIKEY:AFMVAKLCGPNMFB-GURFRJLFSA-N	C 33H 62NO 10P	663.4	16.1	0
28:2(5Z,9Z)(6Br)_RT3						5.648269										6.587368	6.191933	6.800445							28:2(5Z,9Z)(6Br)_RT3	INCHIKEY:BLOVQWMQQANCQG-PLHFINIGSA-N	C 28H 51BrO 2	498.3	13.47	0
Methyl 1-(1-propenylthio)propyl disulfide							6.742391	7.508585		6.973773	7.227966	6.821911	7.207653		4.895967		6.726384	6.84882	7.486359		7.391569	7.509081	7.610569	7.643384	Methyl 1-(1-propenylthio)propyl disulfide	HMDB:HMDB33043	C 7H 14S 3	194	1.56	0.03
Tubocurarine_RT3											7.046079								6.523783		6.825161	6.668806	6.704069		Tubocurarine_RT3	HMDB:HMDB15330	C 37H 41N 2O 6	609.3	10.52	0.26
(E)-1-Propenyl 2-propenyl disulfide_RT6																			7.206835			6.847653			(E)-1-Propenyl 2-propenyl disulfide_RT6	HMDB:HMDB41393	C 6H 10S 2	146	17.03	0.54
Grifolin_RT3	6.652308	6.684188	6.531217	6.734351	6.682546	6.194903	6.573448	6.773172	6.655985	6.262859	6.349787	6.746677	6.1109	6.208943	6.644626	6.766946	6.735426	6.825525	6.957183	6.829283	6.796608	6.616525	6.749625	6.949034	Grifolin_RT3	HMDB:HMDB30446	C 22H 32O 2	328.2	11.18	0.05
Lymecycline_RT2	6.543224	6.504579	6.459047	6.434588	6.821408	6.540025	7.032309		6.989195				5.361265			6.501704	6.237428	5.391415	7.085189				6.709188	6.642999	Lymecycline_RT2	HMDB:HMDB14401	C 29H 38N 4O 10	602.3	11.13	0.1
NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid_RT1	5.751291		6.987926	6.334825		7.348374								6.547318	7.119014		7.570122	7.271396	6.47353		4.91772				NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid_RT1	INCHIKEY:CYKDMNNWBMLNSF-UHFFFAOYSA-N	C 30H 53NO 10	587.4	12.57	0.2
PS(20:0/0:0)_RT1	6.873396	7.055414	7.118026	6.964462	6.817516	7.000062							7.004886	7.094167	7.221197	6.183959	6.008854	6.256393							PS(20:0/0:0)_RT1	INCHIKEY:JRLGKCGUDLONSO-RPWUZVMVSA-N	C 26H 52NO 9P	553.3	8.28	0
Azaspiracid 2_RT2	7.953294	8.075373	8.360967	8.005048	8.171486	8.132422		7.014622					8.386878	8.128296	8.436185	7.741088	7.572117	7.77289	6.815887				6.874769		Azaspiracid 2_RT2	HMDB:HMDB38234	C 48H 73NO 12	855.5	13.54	0
PS(13:0/0:0)_RT2	7.34794	7.29807	6.917906	7.016053	7.121656	7.191526	6.477828			4.959605	7.398297	6.498143		7.265018	6.997767		6.504356		6.572595						PS(13:0/0:0)_RT2	INCHIKEY:JHFVXCSIKSVHNN-SJORKVTESA-N	C 19H 38NO 9P	455.2	8.76	0.03
Etamiphyllin_RT3										6.512953				6.634282				6.899508	6.705127	6.666682					Etamiphyllin_RT3	CASNO:314-35-2	C 13H 21N 5O 2	279.2	9.46	0.4
PE(6:0/6:0)_RT1	8.431051	8.425171	8.12549	8.276783	8.271293	8.199043			7.441882		7.076036		7.51753	7.067117	7.787258	7.588992	7.347127	7.490327	6.709256			6.975015	6.901989	7.325318	PE(6:0/6:0)_RT1	INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N	C 17H 34NO 8P	411.2	7.4	0
(22Z)-1beta-hydroxy-22,23-didehydrovitamin D3 / (22Z)-1beta-hydroxy-22,23-didehydrocholecalciferol_RT2										6.818861						6.918129							7.090284	6.706637	(22Z)-1beta-hydroxy-22,23-didehydrovitamin D3 / (22Z)-1beta-hydroxy-22,23-didehydrocholecalciferol_RT2	INCHIKEY:ZSUIJCISCOHNAH-TYPXUNACSA-N	C 27H 42O 2	398.3	10.53	0.28
MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT10							7.679075												7.748448						MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9_RT10	INCHIKEY:ZQAWQVWCKYGMNE-CVIBNLPVSA-N	C 23H 26ClF 3N 2OS	470.1	14.33	0.56
14-hydroxy-E4-neuroprostane	5.440437	5.895807	6.295338		6.894801	6.439499					5.161433			7.027607	6.055908			4.829298							14-hydroxy-E4-neuroprostane	HMDB:HMDB12580	C 22H 32O 5	376.2	18.02	0.03
Ethyl 2-pyrrolecarboxylate_RT2	6.760931	5.309476	7.109594	6.627625	6.455898	6.333751	7.13416	7.998909	7.126971	7.417888	8.09503	7.689544	7.728171	7.701702	7.562127	7.024912	7.633492	7.541172	7.90379	7.762695	7.91632	7.979914	8.296522	8.361786	Ethyl 2-pyrrolecarboxylate_RT2	HMDB:HMDB59856	C 7H 9NO 2	139.1	1.38	0
PE(16:0/17:2(9Z,12Z))_RT2		6.852553	6.487429												6.672988				7.822894				6.849204		PE(16:0/17:2(9Z,12Z))_RT2	INCHIKEY:PKSYKNQBTGEXDW-IHQGFMLUSA-N	C 38H 72NO 8P	701.5	14.9	0.61
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT2	7.338437		7.405975	6.937241	6.772549	6.824778	7.549537		7.445539	7.472262	7.011368		6.80831	6.324047	7.201521	7.529236	7.498523	7.478214	6.675949			7.537101			1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT2	HMDB:HMDB29704	C 16H 24O	232.2	12.04	0.43
Thioetheramide-PC_RT2	6.749386	7.536655	7.588014	6.930538	7.460801	7.277191		7.60058		7.664757	7.007001	6.756336						7.315141	7.420593	7.759889				7.535303	Thioetheramide-PC_RT2	CASNO:116457-99-9	C 40H 83N 2O 5PS	734.6	15.85	0.44
Tryptophan_RT6	7.903549	8.256939	7.898355	8.189618	7.715857		8.722733	8.719286	8.820558		8.739599	8.688996		8.264756	8.415485	8.139842	8.379561	8.332507			8.421406				Tryptophan_RT6	INCHIKEY:QIVBCDIJIAJPQS-VIFPVBQESA-N	C 11H 12N 2O 2	204.1	16.17	0.04
Indacaterol-8-O-glucuronide							7.121635	7.429127					7.196355	7.19653		7.363814	6.673231						7.07691		Indacaterol-8-O-glucuronide	HMDB:HMDB61152	C 30H 36N 2O 9	568.2	8.88	0.16
Janthitrem B	6.580518	6.010084	6.639094	7.011169	7.324583	7.102494								6.364226	4.658557	7.602827	6.6388	5.834321							Janthitrem B	HMDB:HMDB30528	C 37H 47NO 5	585.3	13.73	0
3-Hydroxy-9Z-octadecenoylcarnitine	6.859099		6.300546	7.276567	6.068453	6.204486	6.908879		6.819053	6.676656			6.452781	6.400691	5.015999	6.952499	7.015352	7.306641	6.941004	6.504354	6.712436	6.615833	6.492453	6.887404	3-Hydroxy-9Z-octadecenoylcarnitine	HMDB:HMDB13340	C 25H 47NO 5	441.3	10.88	0.28
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene_RT1															8.646934										2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene_RT1	HMDB:HMDB30007	C 11H 16O 2	180.1	9.72	0.47
Cincassiol B_RT1	7.72797	7.623296	7.703732	7.372933	7.619232	7.59834	7.614807	7.434005	7.418289	7.630734	7.39961	7.732657	7.64835	7.860186	7.770592	7.42339	7.644684	7.552864	7.132182	7.406382	7.357696	7.764542	7.644959	7.595934	Cincassiol B_RT1	HMDB:HMDB36855	C 20H 32O 8	400.2	1.79	0.01
Centellasapogenol A_RT3							6.940925	7.136005	6.702755	7.424021	5.0415	6.909773	6.713695					6.403601	7.124504	7.572828		7.187212	6.812907	6.893841	Centellasapogenol A_RT3	HMDB:HMDB36311	C 30H 48O 5	488.4	16.06	0.02
Sulfometuron-methyl_RT2											6.856051														Sulfometuron-methyl_RT2	CASNO:74222-97-2	C 15H 16N 4O 5S	364.1	7.01	0.47
6-Methoxychromone_RT4		9.167951	9.244274		9.221786	9.031154	9.312554						8.918561	8.921503	9.077428			9.207702	9.340982	9.371699	9.355122	9.332998	9.331306	9.307079	6-Methoxychromone_RT4	CASNO:59887-88-6	C 10H 8O 3	176	12.85	0.03
N-Acetylaspartic acid, dibutyl ester_RT2	7.449584		6.901245	6.500179	6.51972										7.180593				6.595183	7.283322	6.521685	6.604228			N-Acetylaspartic acid, dibutyl ester_RT2	CASNO:2361-90-2	C 14H 25NO 5	287.2	12.75	0.17
Furcelleran_RT10					6.672765	7.327661	7.5969	7.925882	7.348672	7.661566	7.596515	7.775873	7.315164						7.948112		7.625063	8.019785	7.623539	7.824869	Furcelleran_RT10	HMDB:HMDB37510	C 31H 27NO 4	477.2	11.77	0
N-Stearoyltaurine_RT5	9.028825	9.103052		9.108046	9.14842			9.30732	9.123426	9.349567	8.987909	9.178007	9.004246	8.993072	9.146421			9.140665	9.331827	9.387037	9.398547	9.360433			N-Stearoyltaurine_RT5	CASNO:63155-80-6	C 20H 41NO 4S	391.3	14.85	0.26
PS 31:6_RT1	5.120645		6.776516	5.13458	6.653055	6.049605							6.561253	6.59533	6.439659	6.78774									PS 31:6_RT1	INCHIKEY:DSTCBUMIVSTDMG-PCZXPXEFSA-N	C 37H 60NO 10P	709.4	10.94	0.02
lysoDGTS 26:1_RT1	6.310178	6.071233	6.032224	6.164879	6.100341	6.150982	6.119387	5.681334	7.40698					5.901039		6.842085	7.269694	7.086609	5.965223	5.856293	5.918437	5.866621	5.938595		lysoDGTS 26:1_RT1	INCHIKEY:DXQBRUGGIVHIQV-VHEBQXMUNA-N	C 36H 69NO 6	611.5	11.32	0
Osmundalin_RT1	5.29648	6.321616	7.307314	6.771055	6.776848	6.57875		6.715314	6.0279	5.911341	6.097491	5.594556	7.473698	7.354433		6.337559	6.593576	7.004284	4.2837	6.975712	5.964897	4.581403	6.477334	6.575408	Osmundalin_RT1	HMDB:HMDB31304	C 12H 18O 8	290.1	1.34	0.88
6'-Hydroxyenterolactone_RT3			7.13574		7.178632	7.431728						7.416359		7.610772	7.384716	7.23373	7.573865								6'-Hydroxyenterolactone_RT3	HMDB:HMDB41697	C 18H 18O 5	314.1	10.82	0.24
Benzyl beta-primeveroside_RT5		7.366081			7.316089		7.075608		6.928789				7.106365		7.584573	7.399449	7.215602	7.336356			7.405689	7.335742	7.475331		Benzyl beta-primeveroside_RT5	HMDB:HMDB41190	C 18H 26O 10	402.2	9.82	0.42
Acrimarine J	7.695342	7.184062	7.299297	7.344954	7.110145	7.122746		7.16311	6.72259	6.728881	7.230159	7.140533	7.292252	6.549801	7.415136	6.773865	6.357002	6.267841	6.717248	6.495955	7.422884	6.046295	6.813847	6.926226	Acrimarine J	HMDB:HMDB40386	C 35H 33NO 8	595.2	9.77	0.14
PI 30:7_RT2							5.656827			6.44664	6.916587	6.330629										5.002853		5.843649	PI 30:7_RT2	INCHIKEY:PBKSLNRYGAQXHF-LQSNRVIZSA-N	C 39H 61O 13P	768.4	13.61	0
MLS001160388-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid_RT1								6.256123			6.115	5.92666									5.044366	4.799192	5.347611	6.817988	MLS001160388-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid_RT1	INCHIKEY:KRHCKPJTSLTKIS-RBUKOAKNSA-N	C 24H 27N 5O 4S	481.2	1.27	0.14
PC(O-16:0/O-18:0)	6.584741	6.555968	6.213416	5.699821	5.833207	5.984533	6.046437	5.962657	5.680988	5.369031		5.682729		6.844221	6.725644	6.566192	6.1527	6.069541	6.099908	5.394249	5.930119	5.841894	5.121443		PC(O-16:0/O-18:0)	INCHIKEY:VPUQYZQVLVBSPT-HUESYALOSA-N	C 42H 88NO 6P	733.6	17.5	0.1
PI 43:5_RT1	6.790852	6.11267											6.576984	6.133834			4.989281	6.038976							PI 43:5_RT1	INCHIKEY:PXCBZCDYPMAZPV-CMXCVKDANA-N	C 52H 91O 13P	954.6	13.08	0.06
Kaempferol 3-O-[2''-(4'''-acetyl-rhamnosyl)-6''-glucosyl] glucoside	7.671749	7.619615	7.530332	7.400269	7.152035	7.785347							7.489153		7.149264	7.162841	6.487483	7.157628							Kaempferol 3-O-[2''-(4'''-acetyl-rhamnosyl)-6''-glucosyl] glucoside	INCHIKEY:GLBNIGIHMJUSCH-RKVKXVENSA-N	C 35H 42O 21	798.2	8.64	0
Lepadin D_RT7				7.885071		8.002509								7.133374											Lepadin D_RT7	INCHIKEY:LNSIIDDYOVTXHK-YQZYXFPUSA-N	C 18H 35NO 2	297.3	14.95	0.02
[2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol_RT11					9.073597									8.95309		8.997645		9.152696							[2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol_RT11	HMDB:HMDB59941	C 11H 14O 3	194.1	23.02	0.19
(-)-1-Methylpropyl 1-propenyl disulfide_RT5	8.458076													8.718151											(-)-1-Methylpropyl 1-propenyl disulfide_RT5	HMDB:HMDB34426	C 7H 14S 2	162.1	20.44	0.54
1,2,4,5,7-Pentathiocane_RT6	6.812333	6.600562	6.622585	6.610938	6.364329	6.236581	7.179151	6.965367	6.84743	7.282718	6.870533	7.04325				7.166593	7.029409	6.744197	4.231995	6.466734	6.786474	7.144838	7.180668	7.371719	1,2,4,5,7-Pentathiocane_RT6	HMDB:HMDB39431	C 3H 6S 5	201.9	21.38	0
2,8-dimethyl-tetradecanoic acid_RT11	8.215591								8.31169					8.207217											2,8-dimethyl-tetradecanoic acid_RT11	INCHIKEY:HLHAXDABLHWXIR-UHFFFAOYSA-N	C 16H 32O 2	256.2	28.85	0.66
Sanguiin H7							6.697358													7.390337					Sanguiin H7	HMDB:HMDB39261	C 34H 26O 23	802.1	9.99	0.52
(23S)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT7				7.608724			8.023007	9.186003	8.245256				7.296794						8.069389				8.578839		(23S)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT7	INCHIKEY:SAODSJHDCZTVAT-CZADFQNYSA-N	C 27H 38O 4	426.3	15.2	0.02
(R)-(+)-Citronellic acid_RT11	8.825154							9.071049													9.737768				(R)-(+)-Citronellic acid_RT11	CASNO:18951-85-4	C 10H 18O 2	170.1	25.2	0.59
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol_RT1	7.020645	6.922914	7.130166	6.634132	6.709045	7.088453							6.919919	7.263766	6.853323	6.901457	7.079996		5.689027	4.346983	4.80468				3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol_RT1	INCHIKEY:SISDWSWQMNJRHZ-FLYLZWCYSA-N	C 25H 42O 6	438.3	13.33	0
N2,N2-Dimethylguanosine_RT4			6.845641												6.519047										N2,N2-Dimethylguanosine_RT4	HMDB:HMDB04824	C 12H 17N 5O 5	311.1	9.24	0.54
PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT2	6.89499	7.017783			6.943171								6.907535	7.405233	7.409368	7.304877	7.137488	6.916923							PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT2	HMDB:HMDB09170	C 43H 70NO 8P	759.5	12.51	0
Propyl 1-(propylthio)propyl disulfide_RT3	7.616576					6.7861		7.417182	7.248015	7.582514							7.630048	7.581382	7.603222	7.356738	7.366384				Propyl 1-(propylthio)propyl disulfide_RT3	HMDB:HMDB33040	C 9H 20S 3	224.1	10	0.13
SQDG 35:4_RT1			6.126293	6.35984	5.91038								6.619674	5.870641	6.463886										SQDG 35:4_RT1	INCHIKEY:XGFLQJCLLIWFMA-NTBOHWBSSA-N	C 44H 76O 12S	828.5	13.84	0.01
PG(20:0/0:0)_RT1	6.544802	6.682531	6.675489	6.43736	6.542333	5.839444							5.861797	6.50087	6.8098		4.6105	4.941111							PG(20:0/0:0)_RT1	INCHIKEY:YZDPOFSXUGXIOV-LOSJGSFVSA-N	C 26H 53O 9P	540.3	7.91	0
gamma-Glutamyl-beta-cyanoalanine_RT2	7.344144	7.135734		7.2106	7.178636	7.0052								6.922694	6.602852		7.846391	7.295679	7.512778						gamma-Glutamyl-beta-cyanoalanine_RT2	HMDB:HMDB60478	C 9H 13N 3O 5	243.1	2.74	0.11
2-O-Methylcytosine_RT7					8.79781						8.395145		8.994066				8.64023							8.683107	2-O-Methylcytosine_RT7	HMDB:HMDB04339	C 5H 7N 3O	125.1	17.93	0.82
Dihydronootkatone_RT8																							8.106407		Dihydronootkatone_RT8	HMDB:HMDB32220	C 15H 24O	220.2	25.99	0.47
Gamma-glutamyl-Glutamate_RT3			5.564235					4.906696						6.552934	6.34329		5.396048	5.369135	4.998511	4.794677	4.834196		4.895925	5.045153	Gamma-glutamyl-Glutamate_RT3	HMDB:HMDB29148	C 10H 16N 3O 6	274.1	4.01	0.11
5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT1	5.462137		5.447299	5.659912	6.217088		6.915207	6.491238	6.131093	6.770772	6.174722	6.597888	6.548693		5.459546	7.063388	6.765325	6.66431	7.15608	6.823474	6.323779	6.578975	6.368814	5.995851	5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT1	INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N	C 18H 16O 10	392.1	1.11	0
3.beta.-14,16.beta.-Trihydroxy-5.beta.-bufa-20,22-dienolide							5.506129	5.325111				5.154972							5.578841	5.616088	5.029263	6.377894	4.603921	5.141167	3.beta.-14,16.beta.-Trihydroxy-5.beta.-bufa-20,22-dienolide	CASNO:471-95-4	C 26H 36O 6	444.3	18.06	0.01
Sulfabenzamide_RT2				8.372804																					Sulfabenzamide_RT2	CASNO:127-71-9	C 13H 12N 2O 3S	276.1	2.73	0.47
PS(18:2(9Z,12Z)/0:0)_RT1	7.26835	7.109218	7.07483	7.120283	6.531255	6.912557						5.443419	6.54896	6.625749	7.183617	7.058102	6.865987	6.601732							PS(18:2(9Z,12Z)/0:0)_RT1	INCHIKEY:HLISFLFEEBTXRV-FRZHUQNDSA-N	C 24H 44NO 9P	521.3	8.03	0
Verapamil_RT2	6.536371	6.481171	6.301273	6.211773	6.753128	7.072972		4.807912	6.149167					6.48698	5.33441	6.373302	6.63765	6.723988	4.207142	5.457442			5.396566		Verapamil_RT2	CASNO:52-53-9	C 27H 38N 2O 4	454.3	15.13	0
O-Trimethylsilyl 2,2,5,7,8-pentamethyl-6-chromanol_RT1	6.752138	6.734925	6.579036	6.732067	6.568507		6.552948	6.367238	6.524801	6.691318				6.841983		6.585327	6.923168	6.807015	6.871668	6.984077		7.045897	6.949767	6.475955	O-Trimethylsilyl 2,2,5,7,8-pentamethyl-6-chromanol_RT1	CASNO:959076-15-4	C 17H 28O 2Si	292.2	0.61	0.37
Ceftriaxone								7.252352	6.52533	6.82444	6.580005	6.229659	6.939039	5.74233	7.069844	5.456459			7.579472	7.36659	7.305972	6.627234	7.236937	7.091355	Ceftriaxone	CASNO:73384-59-5	C 18H 18N 8O 7S 3	554	1.43	0
1-O-Galloylglycerol_RT2	6.175232	6.042556	6.241329	6.107409	5.459275	5.622871	5.990993	5.96406	5.876189	6.41433	5.683112	5.540003			5.483891	6.199239	6.353294	6.358052	6.155516	6.385253	5.878246	6.439899	5.770882	5.293625	1-O-Galloylglycerol_RT2	HMDB:HMDB39177	C 10H 12O 7	244.1	15.75	0.02
PyroGlu-Leu-Arg_RT1	7.07006	7.141123	6.637657	6.447126	7.072226	6.445382	6.877958	7.036852	6.670215	7.021964	6.108062	7.60978	6.623563	6.547677	5.757261	6.623969	6.550054	6.434802	7.304065	8.967377	7.449309	6.580629	7.708353	6.726242	PyroGlu-Leu-Arg_RT1	INCHIKEY:ZPVCQUTUUDRQFL-UHFFFAOYSA-N	C 17H 30N 6O 5	398.2	10.76	0.07
5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol_RT5											7.444257			6.835754	7.134554								7.175142		5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol_RT5	HMDB:HMDB39020	C 27H 38O 3	410.3	13.27	0.48
12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one_RT2		6.406828	6.240724			4.910476	6.123909	7.116851	6.577332	7.113438	7.146765	6.990042	6.083102	4.586933	6.228475	7.003202	6.931072	7.277631	7.094924	7.073307	6.768321	7.345009	6.823909	7.035119	12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one_RT2	INCHIKEY:XMEFQALTQIECQX-YIEBSULKSA-N	C 26H 38O 2	382.3	15.62	0
Ethyladipic acid_RT3	8.409091	8.39817	8.40883	8.468841	8.445666	8.263168	8.401648	8.494201	8.279329	8.580583	8.352527	8.381292	8.251738	8.416429	8.49716	8.36795	8.565493	8.510721	8.50978	8.608139	8.630227	8.650658	8.436431	8.440216	Ethyladipic acid_RT3	HMDB:HMDB02023	C 8H 14O 4	174.1	10.79	0.27
SQDG 30:5_RT2		6.716656	6.245758	6.64502	6.487687	5.499895	5.033689								5.521756		4.833878	5.942332	6.758329	6.339589	6.309885	6.565192	4.903382		SQDG 30:5_RT2	INCHIKEY:NNDPEKZLYPQDDK-MIHVNFKGSA-N	C 39H 64O 12S	756.4	14.04	0.03
Linamarin_RT1	6.878757	6.847639	6.915086	8.417102	7.16818	6.858214	7.287663	6.178002	6.468648	7.074583	5.772659	5.271512	6.744686	6.906056	7.061088	7.354513	6.979985	7.14238	7.096805	6.761065	7.230605	7.093306	7.06758	6.226037	Linamarin_RT1	HMDB:HMDB33699	C 10H 17NO 6	247.1	1.15	0.14
Nona-2,4,6-trienal_RT1							7.950886	7.926197		7.728662		7.474716	7.412493						8.062468	8.10469	7.774	8.070122	7.831321	7.834318	Nona-2,4,6-trienal_RT1	HMDB:HMDB32441	C 9H 12O	136.1	3.43	0
2-glyceryl-PGE2_RT3							7.063548		8.195298	8.229703	6.847131				6.516729	8.34694	7.982725	7.822209	8.154525	7.96208	7.365258	7.310203		7.882546	2-glyceryl-PGE2_RT3	INCHIKEY:HJWDPZIOTMUWRW-CXZSOYKBSA-N	C 23H 38O 7	426.3	15.75	0.01
O-Methylsomniferine_RT1						7.261951																			O-Methylsomniferine_RT1	HMDB:HMDB38586	C 37H 38N 2O 7	622.3	15.3	0.47
1,17-dihydroxy-androstan-3-one_RT5	6.366308	7.429431	7.14126	5.450799		5.837994		7.336064	7.039404	6.775077		6.297191	5.613381	6.570391	6.027956	7.162129	6.85044	6.689545	6.699492	7.123219	7.064242	6.848815	6.93196	6.571631	1,17-dihydroxy-androstan-3-one_RT5	INCHIKEY:MFLXKQKZFDLMMZ-KBLLDUHYSA-N	C 19H 30O 3	306.2	16.65	0.06
(6E,8E)-4,6,8-Megastigmatriene_RT12	8.041853																								(6E,8E)-4,6,8-Megastigmatriene_RT12	HMDB:HMDB35180	C 13H 20	176.2	29.65	0.47
11-Octadecen-1-ol_RT3		7.645619																	7.963893						11-Octadecen-1-ol_RT3	INCHIKEY:XMLQWXUVTXCDDL-BQYQJAHWSA-N	C 18H 36O	268.3	2.96	0.54
Abruquinone C_RT1		4.790652			5.077068		6.464298	6.60754	6.386752	6.285235	5.978259	5.278618		4.576264	5.351684	5.827156	5.601115	5.503542	6.673116	5.212175	6.212444	5.733935	5.341347	5.041216	Abruquinone C_RT1	INCHIKEY:JUJPNIDLVJQYEY-UHFFFAOYSA-N	C 19H 20O 8	376.1	6.69	0
PA(20:2(11Z,14Z)/17:2(9Z,12Z))		6.026645		5.189555	5.068104		7.2577	7.553142	6.566658				6.065728						7.747453	7.173889	6.750249	6.91394	6.220119	4.962292	PA(20:2(11Z,14Z)/17:2(9Z,12Z))	INCHIKEY:WNVYTMCMMLKEIS-SUDOMLRGSA-N	C 40H 71O 8P	710.5	15.1	0
Gingerglycolipid C	7.295441	7.739703	7.344953	7.747604	7.882515	7.473744	7.469872	7.205187	7.598834	7.21979	6.245713	6.774778	7.435972		7.592003		6.997753	7.036976	7.143526	7.167359	7.117928	7.166605	7.00741	6.920026	Gingerglycolipid C	HMDB:HMDB41095	C 33H 60O 14	680.4	12.71	0.13
6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT2									7.193153			4.572667				6.718759				3.900084					6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT2	INCHIKEY:HJERPRJJPPOOLZ-UKRWHDPRSA-N	C 33H 38O 18	722.2	2.23	0.63
cis,trans-hepta-2,4,6-trienoic acid_RT3	8.382575	8.429418	8.46012	8.434225	8.46984	8.301964	8.492512	8.536793	8.379901	8.558658			7.455389	8.299324	8.453336	8.393365	8.534768	8.486236		8.578794	8.582593	8.570085	8.520543	8.435716	cis,trans-hepta-2,4,6-trienoic acid_RT3	INCHIKEY:FUCUVXOXNOUYJN-ICWBMWKASA-N	C 7H 8O 2	124.1	9.58	0.28
Tri-N-acetylchitotriose_RT1		5.24565		4.863283	6.148046	5.449121	7.446682	7.325601	7.333481	7.089576	7.081548	7.056194	6.123711	6.257164	6.256369	5.924154	6.444454	6.783319	7.78569	7.278282	7.248682	7.14318	7.202681	7.010346	Tri-N-acetylchitotriose_RT1	HMDB:HMDB06698	C 24H 41N 3O 16	627.2	7.12	0
Pimelylcarnitine_RT5		7.236993	6.627325	6.751291		6.704606	7.019359	6.905107	6.900685	7.206939	6.265646	7.00809		6.570709	6.830962	7.221751		7.065969		7.257707	7.198793		6.959001	6.868619	Pimelylcarnitine_RT5	HMDB:HMDB13328	C 14H 25NO 6	303.2	15.81	0.94
N2-Fructopyranosylarginine_RT2	6.545761	6.490739			6.78646	6.467377								6.533361			5.087342			4.827708					N2-Fructopyranosylarginine_RT2	HMDB:HMDB41541	C 12H 24N 4O 7	336.2	2.08	0.12
Gluten exorphin A5_RT2								7.524325				8.2697	7.529808						7.282505						Gluten exorphin A5_RT2	HMDB:HMDB59793	C 29H 38N 5O 9	600.3	9.48	0.67
Oolongtheanin_RT2	7.822363	7.759974	7.943227	7.580634	7.471234	7.677275							7.159605	7.155406	7.09096	7.31148	7.085575	7.073936		4.499743					Oolongtheanin_RT2	HMDB:HMDB38858	C 36H 28O 17	732.1	8.9	0
3'-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside]_RT1	5.142601				5.082348	5.191702	6.148638	6.090036	6.199059	5.707728			5.640072	6.246322	5.794358	5.635048	5.695948	5.620959	6.49533	7.057392	6.875639	5.872559	5.873648		3'-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside]_RT1	HMDB:HMDB34634	C 32H 38O 14	646.2	9.16	0
Phenol glucuronide	6.293571	6.833443	6.388869	6.141821	7.130251	5.538263	7.252815	6.607921	7.22855	6.779119	5.499996	6.455018	6.255426	6.109563	6.918261	6.910565	5.365877	5.759292	6.871786	6.222804	6.282343	6.653446	5.215194	5.247443	Phenol glucuronide	HMDB:HMDB60014	C 12H 14O 7	270.1	1.21	0.35
1,2,3-Benzenetriol_RT4				7.135877																					1,2,3-Benzenetriol_RT4	CASNO:87-66-1	C 6H 6O 3	126	7.57	0.47
PS 48:7	6.620457	6.824421	6.965693		6.477211	6.935976								4.263161	4.196565	6.88131	6.811654	6.645523	6.603421						PS 48:7	INCHIKEY:PFCIQLGHLFUUGD-VXWMEGCHNA-N	C 54H 92NO 10P	945.6	13.9	0
Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-_RT6	5.855565	7.202361	6.468863					6.585497	5.356281	6.7804		6.094641		4.563914	5.019197	5.141748	5.911211	6.20622	6.222934	6.693974	6.971022	6.48714			Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-_RT6	CASNO:3248-93-9	C 20H 19N 3	301.2	16	0.03
PC(18:3(6Z,9Z,12Z)/16:1(9Z))														6.279293	5.92311										PC(18:3(6Z,9Z,12Z)/16:1(9Z))	INCHIKEY:LPHXBROJEZXFQN-RRHRGVEJSA-N	C 42H 76NO 8P	753.5	19.3	0.04
Oleyl stearate	6.527135	6.317142	6.540533	6.088149	6.206266	6.538446								5.930261	5.565471	6.489593	6.059945	6.700815							Oleyl stearate	INCHIKEY:YYDZACXIVKPEAI-ZPHPHTNESA-N	C 36H 70O 2	534.5	12.45	0
NCGC00380651-01!5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione_RT1	5.987944	6.055145	6.580941		5.942503							5.409378		4.954592									4.961817		NCGC00380651-01!5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione_RT1	INCHIKEY:GTNPVPDWWGQDMU-BZLMCRGRSA-N	C 31H 36O 18S	728.2	1.25	0
1,2,4,5,7-Pentathiocane_RT4							6.051427										6.470152		5.913768		5.811132			5.937467	1,2,4,5,7-Pentathiocane_RT4	HMDB:HMDB39431	C 3H 6S 5	201.9	10.91	0.62
Leupeptin Pr-LL_RT1	7.652382	7.669879		7.107065	7.176956	7.384694							6.894839		7.014122	7.318991	7.23181	7.126071							Leupeptin Pr-LL_RT1	INCHIKEY:BFUKWVVFVGUARP-GTPINHCMSA-N	C 21H 40N 6O 4	440.3	12.26	0
CerP 34:0							5.542609	6.8588						4.288271					5.744533	7.051179	6.714576	6.495022	7.064402	6.209825	CerP 34:0	INCHIKEY:ILHPMPAVRAZOJB-JHOUSYSJSA-N	C 34H 70NO 6P	619.5	13.58	0
Apigenin 7-glucuronide-4'-(6''-malonylglucoside)			5.51103				7.124249	7.463615	6.53032	6.668897	7.958745	6.92156					4.819999		7.291623	7.446323	7.023575		5.848431	6.499141	Apigenin 7-glucuronide-4'-(6''-malonylglucoside)	INCHIKEY:KWPZKEPPMDOLFK-DULDZXOESA-N	C 30H 30O 19	694.1	2.76	0
2-Naphthalenol 2-aminobenzoate_RT1	6.61739	7.035115	7.055801	6.979196	7.133618	6.735414	7.010655	5.440532		7.0885	7.339153	6.156114	5.134351	6.08338	4.267269	6.63891	6.526617	6.916652	7.042631		6.770698	6.747425	6.108119	6.585296	2-Naphthalenol 2-aminobenzoate_RT1	HMDB:HMDB39873	C 17H 13NO 2	263.1	14.49	0.17
Clopenthixol_RT5								6.721644												5.045788					Clopenthixol_RT5	CASNO:982-24-1	C 22H 25ClN 2OS	400.1	15.87	0.49
DAUNORUBICIN HYDROCHLORIDE_RT2								7.06666			7.196114	6.827492							7.144476				6.847393		DAUNORUBICIN HYDROCHLORIDE_RT2	INCHIKEY:STQGQHZAVUOBTE-JYZNYWJRSA-N	C 27H 29NO 10	527.2	7.32	0.47
NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid_RT2					6.644842																				NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid_RT2	INCHIKEY:CYKDMNNWBMLNSF-UHFFFAOYSA-N	C 30H 53NO 10	587.4	14.02	0.47
Myricetin 3-(6''-galloylgalactoside)_RT3	4.687285	4.79038	5.002234		5.950609	6.432645							6.082711	6.604821	5.974466	5.740639	6.596445	5.968604							Myricetin 3-(6''-galloylgalactoside)_RT3	INCHIKEY:FOMYLMGOSTVYEE-WXIHOVKHSA-N	C 28H 24O 17	632.1	7.76	0
Metolachlor-ESA_RT2							7.629822	7.778976	7.027279	7.122862	7.210618	7.100506							7.263391	7.30267	7.823508	7.007913	7.157638		Metolachlor-ESA_RT2	INCHIKEY:CIGKZVUEZXGYSV-UHFFFAOYSA-N	C 15H 23NO 5S	329.1	7.11	0
6E,11Z-hexadecadien-1-ol_RT2	7.568373	7.463345	7.560704	7.513881	7.371368	7.238575	7.589725	7.528255	7.430202		7.416862	7.306678		7.504196		7.428319	7.794221	7.743889	7.746023	7.832644	7.731915	7.790405	7.641199	7.496497	6E,11Z-hexadecadien-1-ol_RT2	INCHIKEY:WMRACIRVMYLKCN-GWZUCBFCSA-N	C 16H 30O	238.2	4.09	0.01
6-Ethoxy-4-methylcoumarin_RT8		8.279237																							6-Ethoxy-4-methylcoumarin_RT8	CASNO:262591-13-9	C 12H 12O 3	204.1	24.46	0.47
PA 30:8_RT6																							7.14735		PA 30:8_RT6	INCHIKEY:LEXDHQUPWHHEDR-KQLQYZLYNA-N	C 33H 49O 8P	604.3	16.12	0.47
Syringetin 3-galactoside_RT1	6.734258	6.920527	6.788833	6.86798	7.209814	6.99264							6.684808	6.679065	6.73877	6.868176	7.166799	6.896468							Syringetin 3-galactoside_RT1	INCHIKEY:DPROLROHQRPDHW-VVMGJFNFSA-N	C 24H 26O 12	506.1	8.53	0
PC(20:3(8Z,11Z,14Z)/18:0)_RT2							6.369333	5.67883														7.131185	6.56656	7.008239	PC(20:3(8Z,11Z,14Z)/18:0)_RT2	INCHIKEY:UTVPIFAQLMVRBR-USYZEHPZSA-N	C 46H 86NO 8P	811.6	16.33	0
4,5-epoxy-17R-HDHA_RT3									7.608233		7.302822			7.371084		7.393332					7.849556	7.573439			4,5-epoxy-17R-HDHA_RT3	INCHIKEY:HYQCQILXVIDNOI-NZAMOUBZSA-N	C 25H 34O 4	398.2	15.66	0.9
Harpagoside_RT2				6.583637	7.325347										6.787486				7.138893	6.665363					Harpagoside_RT2	INCHIKEY:KVRQGMOSZKPBNS-FMHLWDFHSA-N	C 24H 30O 11	494.2	7.71	0.19
R-cucujolide V_RT11									8.002212																R-cucujolide V_RT11	INCHIKEY:JSZKXZJGTWVDOI-LPFHBXDTSA-N	C 14H 22O 2	222.2	20.89	0.47
Isocytosine_RT5	5.390687	8.206049	8.23166	5.782094	8.408322	6.121897	6.214718	5.767087	5.677605	8.192869	7.989841	5.716574		8.477233	8.566401	8.133876	8.195809	6.335615	6.21376	8.30225	6.482202	5.98645	8.264545	5.547313	Isocytosine_RT5	CASNO:108-53-2	C 4H 5N 3O	111	20.47	0.84
p-Hydroxyfelbamate_RT1							6.495655	6.476258		5.634271	6.349254	5.57803							6.843061	5.647618		6.94874	6.705563	6.553566	p-Hydroxyfelbamate_RT1	HMDB:HMDB60669	C 11H 14N 2O 5	254.1	6.45	0
Dodecaethylene glycol_RT2							6.627479	6.490424	6.02537	6.717728		6.445051	6.464142						5.946011	6.229411	4.646928	6.564063	6.386962	7.012588	Dodecaethylene glycol_RT2	CASNO:6790-09-6	C 24H 50O 13	546.3	15.53	0
Porric acid C							5.00486	6.012374		6.469889		5.597785	5.8564						5.727309	6.193448	5.562562				Porric acid C	HMDB:HMDB31898	C 14H 10O 5	258.1	10.63	0.05
Butalamine_RT2							7.103593	7.155892	6.707969	4.51365		5.911325							6.515792	6.719971		7.142644		6.591553	Butalamine_RT2	CASNO:22131-35-7	C 18H 28N 4O	316.2	16.84	0
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol_RT1	10.21021	10.30572	10.3152	10.42245	10.64099									9.713157	9.969044	10.39166	10.42366	10.13771	10.12158		5.942748				2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol_RT1	CASNO:3864-99-1	C 20H 24ClN 3O	357.2	1.22	0
N-Carbamoylsarcosine_RT2		8.16496				8.306862								8.612832											N-Carbamoylsarcosine_RT2	HMDB:HMDB12265	C 4H 8N 2O 3	132.1	9.02	0.62
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline_RT2	7.937325	7.483123		7.576075	7.821774	7.002879	7.299703	6.739923	6.526301		7.582348		7.354638	7.574671	7.722463	7.288902	7.768975		7.537175		7.368351		7.810925	7.934794	2-Amino-3,4-dimethylimidazo[4,5-f]quinoline_RT2	HMDB:HMDB29707	C 12H 12N 4	212.1	8.72	0.78
PS(15:1(9Z)/0:0)_RT7																7.330019									PS(15:1(9Z)/0:0)_RT7	INCHIKEY:OOFVILSDFIYUCR-MGBKSAOESA-N	C 21H 40NO 9P	481.2	12.94	0.47
CGP71422_RT2	5.973992	6.182675	7.473992		7.19838	6.687228	6.762731	7.98105	6.721671	7.878535	7.237698	7.549894	6.57672	6.069338	7.082456	6.671106	6.866416	6.233846	6.707586	7.315302	7.267916	7.14138	7.442188	6.731668	CGP71422_RT2	HMDB:HMDB13864	C 29H 31N 7O 2	509.3	7.87	0.25
Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside	7.683595	7.559729	7.308065	7.210926	7.744634	7.551763	6.586355	4.832597	6.047458	5.706636		4.890685	6.990596	7.657201	7.577964	7.443146	6.992346	6.913275	5.119153			4.614475			Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside	HMDB:HMDB39184	C 28H 26O 18	650.1	2.92	0
SM(d18:0/14:1(9Z)(OH))							6.53897	5.002603				5.183707								4.884553		6.519237			SM(d18:0/14:1(9Z)(OH))	HMDB:HMDB13462	C 37H 73N 2O 7P	688.5	16.03	0.47
NCGC00380609-01!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one_RT2		7.98016												7.608463											NCGC00380609-01!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one_RT2	INCHIKEY:MJPSOCVCUXUXLP-UHFFFAOYSA-N	C 11H 12O 5	224.1	9.01	0.53
MGDG 30:5						5.215873	5.123194		6.226814	6.519114		5.634179			5.61519				7.15993	5.985904	6.099987	6.846443	6.052817	5.821966	MGDG 30:5	INCHIKEY:DJFHCODUJORFFG-KBOUCAMSSA-N	C 39H 64O 10	692.4	11.06	0.01
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)	7.680827	7.972462	8.172185	8.041952	7.978768	7.895726	7.05928	7.518775	6.579902	6.406894	4.848801	5.505269	8.071287	7.909211	8.159359	7.542185	7.416896	7.800272	8.00927	7.915644	8.16416	7.64444	7.551133	7.094602	PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)	INCHIKEY:JNNQVGBQCBFXRU-ZZTWLFPRSA-N	C 47H 80NO 10P	849.6	13.79	0
14-Methylheptadecanoic acid_RT2	7.608787	7.534369																		7.923518					14-Methylheptadecanoic acid_RT2	INCHIKEY:FSFWPQJOSZVBMA-UHFFFAOYSA-N	C 18H 36O 2	284.3	3.4	0.29
Hypolaetin 7-sulfate-8-glucoside_RT2	6.045785	6.174181	6.496949	6.091823	5.79417	6.095945							6.010686	5.720701	6.453507			5.412013							Hypolaetin 7-sulfate-8-glucoside_RT2	INCHIKEY:BGJRYMMLTZVTMS-SYJRICELSA-N	C 21H 20O 15S	544.1	6.88	0
sec-Butyltriphenylphosphonium cation_RT3								6.62253														8.114179			sec-Butyltriphenylphosphonium cation_RT3	CASNO:47251-41-2	C 22H 24P	319.2	17.4	0.5
Mevastatin_RT1	6.329597		7.198535	6.557743	6.430399	5.696009	5.694164	6.389469	7.094157		5.493804		7.378858	6.636967			6.899034	6.723967		7.366427			6.665091	6.327316	Mevastatin_RT1	CASNO:73573-88-3	C 23H 34O 5	390.2	13.28	0.8
MLS001335956-01!Naringin10236-47-2_RT1	6.695282	7.006776	6.927917	6.213393	7.199996	5.733897	6.832303	6.23072	6.831932	6.512539		5.85271	5.965495	6.503289	6.725173	6.96271	6.447018	5.664227	7.349989	5.342896	5.914567	5.897855	5.489153		MLS001335956-01!Naringin10236-47-2_RT1	INCHIKEY:DFPMSGMNTNDNHN-JJLSSNRUSA-N	C 27H 32O 14	580.2	1.19	0.22
NCGC00385244-01!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one_RT1	6.621706	6.555591	6.652699	6.681859	6.757582	6.768801			6.525682				6.906923	7.149311		6.788807	6.871334	6.928465	5.350266	4.81001	4.898027	5.097517	5.013347		NCGC00385244-01!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one_RT1	INCHIKEY:AVGVCMDFODSDCK-ODWZBEOQSA-N	C 25H 33NO 3	395.2	7.38	0
Proparacaine HCl_RT3							7.380057			7.606494												7.377981			Proparacaine HCl_RT3	INCHIKEY:BFUUJUGQJUTPAF-UHFFFAOYSA-N	C 16H 27ClN 2O 3	330.2	16.16	0.64
(-)-1-Methylpropyl 1-propenyl disulfide_RT2													7.405079											7.240184	(-)-1-Methylpropyl 1-propenyl disulfide_RT2	HMDB:HMDB34426	C 7H 14S 2	162.1	9.49	0.55
5E,7Z-Dodecadien-1-ol_RT6						7.866301																			5E,7Z-Dodecadien-1-ol_RT6	INCHIKEY:JUDKGQZMLJXRJX-IGTJQSIKSA-N	C 12H 22O	182.2	8.81	0.47
PE 36:10_RT2				7.42397					7.179875					7.64141					6.775114						PE 36:10_RT2	INCHIKEY:ALLLPIZDKYFJFC-YRVRKCBTNA-N	C 41H 62NO 8P	727.4	13.11	0.71
Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT8									6.730761			7.622505										7.484695			Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT8	HMDB:HMDB40336	C 9H 19NS 2	205.1	16.89	0.61
5-keto stearic acid_RT17																						6.598165			5-keto stearic acid_RT17	INCHIKEY:UIROXHXJKJUFSV-UHFFFAOYSA-N	C 18H 34O 3	298.3	20.95	0.47
3-Mercaptolactate-cysteine disulfide			5.964672	5.157288			5.729391	6.709156	6.28714	6.496353	7.286575	5.713799	5.49948	6.429282	6.702069	6.483943	6.760561	6.817324	6.986892	4.769937		7.223279	7.251545	7.138246	3-Mercaptolactate-cysteine disulfide	HMDB:HMDB06512	C 6H 11NO 5S 2	241	2.25	0.01
Propyl 1-(propylthio)propyl disulfide_RT1		8.259591	8.462534	8.364883	8.41606	7.3141	7.727412				6.524267		7.55988		7.960303	8.330269			6.637893	6.51021				7.729579	Propyl 1-(propylthio)propyl disulfide_RT1	HMDB:HMDB33040	C 9H 20S 3	224.1	7.73	0.26
N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate_RT2																6.839608			7.230053		7.565521			6.636539	N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate_RT2	INCHIKEY:FPTGOQRFJXQGQS-SAWZVONUSA-N	C 34H 65NO 5S	599.5	14.63	0.04
12-chloro-dodecanoic acid_RT1	5.784741	6.079847	5.93844	6.430962	5.598272		7.381285	7.240089	7.465024	7.101878	7.933621	7.327481	5.065653		5.987126	6.896224	6.808475	6.322983	7.559536	7.352895	6.779314	7.779324	7.738842	7.359712	12-chloro-dodecanoic acid_RT1	INCHIKEY:CSQLFBKZQRLUFP-UHFFFAOYSA-N	C 12H 23ClO 2	234.1	11.47	0
1-(9Z-Octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1	5.159132	5.910574	6.015399	5.816158	6.646068	6.715109							6.267547	5.952335	6.404099	6.588306	6.401688	6.330558							1-(9Z-Octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1	CASNO:125715-20-0	C 24H 47O 9P	510.3	6.5	0
1,2,4,5,7-Pentathiocane_RT2	6.618277	6.490664	7.68927		6.812606	7.086717	7.698895	8.203443	7.565929			7.704269				6.920938		7.689601		7.828742	7.967913	7.931173	8.058919	8.159695	1,2,4,5,7-Pentathiocane_RT2	HMDB:HMDB39431	C 3H 6S 5	201.9	2.77	0.03
Apo-8'-lycopenal_RT2	7.732018		7.78615	7.563924	7.858693	7.764427		8.008659	8.117708	7.912137	7.011507		7.746314			8.350389		7.893738	8.041819	7.492321	7.872433	8.054869			Apo-8'-lycopenal_RT2	HMDB:HMDB39016	C 30H 40O	416.3	16.31	0.73
NCGC00180841-02!(2S,3R)-3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one_RT6		6.428707	7.172556	6.501912	6.353329	6.629911			5.699176				6.303003	6.446288				6.362236	6.140527		6.070095		4.614642		NCGC00180841-02!(2S,3R)-3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one_RT6	INCHIKEY:VJCNEDVMYQCMBK-SMDDNHRTSA-N	C 14H 16O 4	248.1	10.33	0.1
Chlormequat_RT5															8.269013										Chlormequat_RT5	CASNO:999-81-5	C 5H 13ClN	122.1	26.81	0.47
trans-2-oleic acid_RT1			6.643002	6.718466	6.687667	4.885163				6.772023	6.136003	6.557762	5.56621	6.756957									6.788862	6.458634	trans-2-oleic acid_RT1	INCHIKEY:LKOVPWSSZFDYPG-WUKNDPDISA-N	C 18H 34O 2	282.3	0.64	0.05
Methadone-d3_RT19		7.9293	7.51252							6.751915						6.630141									Methadone-d3_RT19	CASNO:60263-63-0	C 21H 27NO	312.2	16.24	0.03
Cluster of 9S-hydroxy-decanoic acid_RT4			5.298535		5.719706		7.602374		5.331666	7.518044	6.885441	7.367807	5.292585				6.660452	6.461394		8.029063	7.833059		7.851039	7.760438	Cluster of 9S-hydroxy-decanoic acid_RT4	INCHIKEY:UOQXHXSPGSKEGI-VIFPVBQESA-N	C 10H 20O 3	188.1	12.17	0.1
9S-hydroxy-decanoic acid_RT4			5.298535		5.719706		7.602374		5.331666	7.518044	6.885441	7.367807	5.292585				6.660452	6.461394		8.029063	7.833059		7.851039	7.760438	9S-hydroxy-decanoic acid_RT4	INCHIKEY:UOQXHXSPGSKEGI-VIFPVBQESA-N	C 10H 20O 3	188.1	12.17	0.1
2,6-Dimethyl-7-octene-2,3,6-triol_RT3			5.298535		5.719706		7.602374		5.331666	7.518044		7.367807	5.292585				6.660452	6.461394		8.029063	7.833059		7.851039	7.760438	2,6-Dimethyl-7-octene-2,3,6-triol_RT3	HMDB:HMDB38186	C 10H 20O 3	188.1	13.19	0.28
cis-beta-D-Glucosyl-2-hydroxycinnamate_RT3							5.896105	6.1759	6.103888	5.79827	5.766585	6.080495	5.606748						6.305409	6.672358	6.240286	5.028659	6.1128	5.739759	cis-beta-D-Glucosyl-2-hydroxycinnamate_RT3	HMDB:HMDB60077	C 15H 18O 8	326.1	10.17	0
Acrimarine N_RT1			6.581451		6.544128							6.2389							6.268816						Acrimarine N_RT1	HMDB:HMDB40791	C 32H 31NO 8	557.2	7.77	0.73
Dimoracin_RT1	5.409326	5.459628	5.872046		5.892466	6.11013	6.813274				6.822381		5.08299	5.467791	4.61973	5.628165	6.430207						6.398197		Dimoracin_RT1	HMDB:HMDB30068	C 38H 32O 8	616.2	7.95	0.84
Lysine_RT1	7.932359	7.952518	7.905236	8.018629	8.030593	7.91439	7.852455	7.829749	7.774446	7.720849	8.346353	7.461925	7.856548	8.120704	8.112912	7.999237	8.329538	8.301915	8.269687	7.882393	7.674655	8.09309	8.048199	7.921956	Lysine_RT1	INCHIKEY:KDXKERNSBIXSRK-YFKPBYRVSA-N	C 6H 14N 2O 2	146.1	1.5	0.48
PI(17:1(9Z)/17:2(9Z,12Z))_RT2	7.00784		7.312041		7.258558			6.323247					6.667142	5.442039	5.518446		6.939423		6.870484	7.294947	6.990357	7.158234	7.095152	6.947476	PI(17:1(9Z)/17:2(9Z,12Z))_RT2	INCHIKEY:NBDSOXWOFBTEQK-MQJNGRHASA-N	C 43H 77O 13P	832.5	13.46	0.07
5'-Fluoro-2'-hydroxy-4-methylchalcone_RT4	7.799576	7.789787	7.70012	7.636756	7.520538	7.644294	7.766976	7.477925	7.458359	7.267835	7.418956	7.410082	7.586678	7.816469	7.810241	7.666159	7.580635	7.673383	7.621141	7.677825	7.497795	7.644922			5'-Fluoro-2'-hydroxy-4-methylchalcone_RT4	CASNO:498535-04-9	C 16H 13FO 2	256.1	9.99	0.01
Kurilensoside G_RT2		7.095394	7.791035	6.901933		7.605134		7.066363		7.018801	7.408948	7.256688	7.485806	6.450517		7.562946	7.201541	7.344288	6.828133	6.438472	6.710167			7.159543	Kurilensoside G_RT2	INCHIKEY:BAPIUISJCSENCQ-IMMOWDRRSA-N	C 32H 54O 10	598.4	15.64	0.4
NCGC00179920-02![(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-4-yl] (E)-3-phenylprop-2-enoate_RT1				4.820253		5.38587							6.612544	6.588259	6.349697								5.295765		NCGC00179920-02![(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-4-yl] (E)-3-phenylprop-2-enoate_RT1	INCHIKEY:OQXBCMJIIDQITC-GJFLDCLTSA-N	C 39H 44O 16	768.3	5.46	0
2-Hydroxyestrone sulfate_RT4	6.564453	7.091289	6.793698			6.881409							7.515232				7.388696	6.907077		7.81867	8.05667				2-Hydroxyestrone sulfate_RT4	HMDB:HMDB12622	C 18H 21O 6S	365.1	13.63	0.14
DHA (d5)_RT2							7.346843					6.328773					7.641489	7.773799							DHA (d5)_RT2	INCHIKEY:MBMBGCFOFBJSGT-RPBOKJFVSA-N	C 22H 32O 2	333.3	16.46	0.06
Kiwiionoside_RT3	6.426802	6.600964	6.442917	5.636971	5.094198		6.828321	6.711741	6.523507	6.668503	5.953279	6.758135			5.554496	6.173483	6.335003	5.809903	6.000751	6.843598	6.54372	6.965501	6.260928	6.402686	Kiwiionoside_RT3	HMDB:HMDB38691	C 19H 34O 9	406.2	16.18	0
Geosmin_RT1						7.140918																	8.397859		Geosmin_RT1	HMDB:HMDB36461	C 12H 22O	182.2	0.31	0.5
Chrysosplenol C 6,4'-diglucoside_RT1	6.442766	6.487626	6.446419	6.450907	6.183457	6.77353							6.629097	7.06132	6.598507	6.093454	6.471199	6.231892							Chrysosplenol C 6,4'-diglucoside_RT1	INCHIKEY:FDCFULFSCKUVRP-QGTODHSKSA-N	C 30H 36O 18	684.2	10.23	0
PA(20:1(11Z)/15:1(9Z))	5.864558	6.963678	6.228399	6.602125	6.289025		7.533322	7.689599	7.476018				6.673003	6.448853	6.446451	6.5007			8.081983	7.421911	7.178273	7.27822	6.712798	6.478529	PA(20:1(11Z)/15:1(9Z))	INCHIKEY:OSJLLXADDQYOQM-GDVOPVSPSA-N	C 38H 71O 8P	686.5	15.32	0
Cytochalasin Opho_RT1					6.040845	5.358973								6.631248	6.197659	5.932246	5.79225								Cytochalasin Opho_RT1	HMDB:HMDB35366	C 28H 37NO 4	451.3	8.54	0.06
Carbadox	5.455264	6.190762	6.500552	6.324842	6.531751	6.432549	5.816619	8.666377	6.36845	6.896258	8.33259	8.467825	8.939567	8.796438	9.107396	6.448737	6.750025	7.028594	6.614777	7.202939	7.329853	8.812862	8.500257	7.024765	Carbadox	INCHIKEY:BPMVRAQIQQEBLN-UHFFFAOYSA-N	C 11H 10N 4O 4	262.1	1.33	0
9-hydroxy-10-chloro-hexadecanoic acid_RT2		5.387239	6.988503				7.226237	7.787516	5.898117					7.0034	6.964323				7.99153	8.234039	8.197605				9-hydroxy-10-chloro-hexadecanoic acid_RT2	INCHIKEY:ZVJSWTPSSQCNAZ-UHFFFAOYSA-N	C 16H 31ClO 3	306.2	15.59	0
2-Thioacetyl MAGE_RT3	5.304582	6.448211	6.525384		5.860025	6.795076		4.858038	6.823221	6.073367			7.178967	6.372331	6.912571		6.841175	7.410827	4.605035	5.999579	6.637783		5.640017		2-Thioacetyl MAGE_RT3	CASNO:112014-15-0	C 21H 42O 3S	374.3	14.57	0.35
4,8 Dimethylnonanoyl carnitine_RT8		7.333654													7.313338				6.829944						4,8 Dimethylnonanoyl carnitine_RT8	HMDB:HMDB06202	C 18H 35NO 4	329.3	11.92	0.62
4-Methoxybenzyl O-(2-sulfoglucoside)_RT2		7.340532			7.822819			7.982985							7.495319	7.984106			7.52481	7.01656	6.531011	8.217258	7.617918	7.739373	4-Methoxybenzyl O-(2-sulfoglucoside)_RT2	HMDB:HMDB34754	C 14H 20O 10S	380.1	2	0.33
2-Octenoylcarnitine_RT2	7.762345	7.619223	7.517444	7.502905	7.445912	7.566855	6.884517	6.620028	6.933199	6.873451	6.703682	7.123943	7.122844		7.213961	7.5674	7.68397	7.603225	7.402759	7.230481	7.223423		7.251482	6.508289	2-Octenoylcarnitine_RT2	HMDB:HMDB13324	C 15H 27NO 4	285.2	10.56	0
(4E,8E,9Me-d19:2)sphingosine_RT2	6.200176	5.932834	6.634076	5.932647	5.109663	5.745905		5.248483	6.373122	5.086503			6.158283	6.070605	5.462249	6.362091	6.592126	6.443183	6.177764	5.398316	5.750525	4.62184	5.397737		(4E,8E,9Me-d19:2)sphingosine_RT2	INCHIKEY:QCUHPIBMMDIRKL-JWBJMZHVSA-N	C 19H 37NO 2	311.3	11.38	0
MGDG 30:2	5.52433	6.806009	6.867831	5.414295	5.962631	5.714219	6.870381	6.522342	6.765809	6.62927	6.338488	6.821928	6.63851	6.511745	6.406524	6.206697	6.228814	6.599251	5.390265	5.545197	6.453762	7.065226	6.728414	6.814243	MGDG 30:2	INCHIKEY:ZYNXDBKMZFEKNG-SGRFSTLSSA-N	C 39H 70O 10	698.5	16.15	0.02
Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside)	6.798325	6.582291	6.76361	6.912277	6.991378	6.941873							6.519672	6.69374	6.492761	6.994425	6.937218	6.74725							Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside)	INCHIKEY:DFZHDDNFAQXALN-OTKBJROVSA-N	C 40H 38O 16	774.2	8.33	0
beta-D-Glucopyranosyl anthranilate	4.989956	5.778131	6.20471	6.33717	6.150037	4.93293	7.550226	7.252491	7.09383	7.160586	7.245677	7.080991				6.773099	6.856863	6.546645	6.74211	6.203753	6.96517	7.344283	7.376546	7.090592	beta-D-Glucopyranosyl anthranilate	HMDB:HMDB41517	C 13H 17NO 7	299.1	1.14	0
(-)-Fusicoplagin A_RT4	7.11979		7.022432	6.7767	6.899961	7.376352										7.247656	6.974957	6.889151			5.397326				(-)-Fusicoplagin A_RT4	INCHIKEY:AMBIXBPMZZPLEH-RITQMIIASA-N	C 24H 38O 7	438.3	13.77	0
LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))_RT2									6.959482					6.802207	6.993143	7.099957									LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))_RT2	HMDB:HMDB11493	C 27H 48NO 7P	529.3	15.2	0.37
MLS001401387-01!Donepezil_RT1	4.632723		6.482951											6.580817	6.594567										MLS001401387-01!Donepezil_RT1	INCHIKEY:XWAIAVWHZJNZQQ-UHFFFAOYSA-N	C 24H 30ClNO 3	415.2	7.47	0.06
5-Methylthioribose 1-phosphate							6.69872	6.888962	6.721331	6.972258	6.410164	6.807664	5.058777						7.121306	6.995968	6.740298	6.773585	6.294845	6.13167	5-Methylthioribose 1-phosphate	HMDB:HMDB00963	C 6H 13O 7PS	260	0.89	0
Methyl 2-furoate_RT10		8.531712					8.784078	8.892731	8.746428										8.807252			8.815625			Methyl 2-furoate_RT10	HMDB:HMDB29750	C 6H 6O 3	126	22.2	0.02
3,4-Dihydrocoumarin_RT5															8.587612										3,4-Dihydrocoumarin_RT5	CASNO:119-84-6	C 9H 8O 2	148.1	26.76	0.47
Valyl-Hydroxyproline_RT1	4.856986	5.281395	6.559052	5.897398	5.954387	5.551478		4.473626	5.164251				8.182254	6.974139	7.071027	5.51468	6.400688	6.439813	5.782696	5.898322		5.54467	5.190172		Valyl-Hydroxyproline_RT1	HMDB:HMDB29128	C 10H 18N 2O 4	230.1	1.21	0
3-Pentadecenal_RT8					7.709064																				3-Pentadecenal_RT8	HMDB:HMDB40377	C 15H 28O	224.2	23.67	0.47
Cyanidin 3-(6''-malonyl-2''-glucuronosylglucoside)							6.392632	5.965479	5.797853	5.880593	6.862034	5.664469							5.221673	5.327851					Cyanidin 3-(6''-malonyl-2''-glucuronosylglucoside)	INCHIKEY:QOHDMYMGZLODBT-IGYGGTPISA-O	C 30H 31O 20	711.1	2.78	0
22-Acetylpriverogenin B_RT1																	5.571882			7.112861					22-Acetylpriverogenin B_RT1	HMDB:HMDB34645	C 32H 52O 5	516.4	14.06	0.49
Acrimarine H_RT3									7.133471								7.660116							6.977852	Acrimarine H_RT3	HMDB:HMDB38599	C 30H 27NO 7	513.2	8.1	0.6
NCGC00386025-01!hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate_RT6						9.006973																			NCGC00386025-01!hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate_RT6	INCHIKEY:ZISDTRGMDDVTKY-CZIZESTLSA-N	C 26H 42O 4	418.3	10.54	0.47
Dihydrozeatin-7-N-dihydrozeatin_RT1	6.222572	6.414314	8.614022	8.886356	6.778921	6.162776							6.114296	6.283774	8.343148	6.049906	6.194179	6.236262		5.158325			5.434742		Dihydrozeatin-7-N-dihydrozeatin_RT1	HMDB:HMDB12211	C 16H 25N 5O 6	383.2	1.2	0
Isovitexin_RT7																	7.944759								Isovitexin_RT7	INCHIKEY:MYXNWGACZJSMBT-AKCZXNEISA-N	C 21H 20O 10	432.1	12.08	0.47
Di-2-propenyl heptasulfide	6.836731	6.916161	7.711193	7.332374	7.202866	7.461529	7.076869	7.20418	7.042336	7.202485	6.812174	7.364718	7.515744	7.800902	7.704782	7.274747	7.718652	7.731761	7.025764	7.059275	6.551954	7.523631	7.185009	6.850918	Di-2-propenyl heptasulfide	HMDB:HMDB39458	C 6H 10S 7	305.9	1.85	0.05
NCGC00380595-01!(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde_RT2			5.793447		5.895637			6.608205	6.424625	6.402241	6.398143			4.238549	4.550541	6.254026		6.151622	6.549739	6.054292	6.595454	6.18754	5.794756		NCGC00380595-01!(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde_RT2	INCHIKEY:QVMUHZHZYCDMAI-RYUDHWBXSA-N	C 12H 12O 5	236.1	11.82	0.35
11-beta-hydroxyandrosterone-3-glucuronide_RT2			5.48463		5.699787	6.495272								6.270823				5.003244							11-beta-hydroxyandrosterone-3-glucuronide_RT2	INCHIKEY:BRPLOVMHAFXVOQ-FCDCEIOTSA-N	C 25H 38O 9	482.3	14.3	0.24
5-O-Desmethyldonepezil_RT2		6.945149	7.605612	6.886368	7.025615		6.859354	7.6196	6.833414	7.619356	7.189713	7.330409	6.995368	7.287013	7.662074	6.848705	6.918108	7.071452	7.370073	6.988458	7.282811	6.996836	7.334171	5.911731	5-O-Desmethyldonepezil_RT2	HMDB:HMDB13958	C 23H 27NO 3	365.2	7.17	0.53
p-tert-Octylphenol octaglycol ether			6.315727	4.853117	5.045554	6.042196	6.922895	6.975336	6.865429	6.814924	6.863105	6.653033	5.516378	6.68486	6.649521	6.922744	6.144618	6.553845	7.2307	6.616231	6.756763	6.75572	6.601364	6.829521	p-tert-Octylphenol octaglycol ether	CASNO:2638-43-9	C 30H 54O 9	558.4	15.68	0
3-ethyl-3-methyl-tridecanoic acid_RT10						8.101841				8.447424	8.157596				8.291439	8.269278							8.438452		3-ethyl-3-methyl-tridecanoic acid_RT10	INCHIKEY:JZQUUIPHTDDVNQ-UHFFFAOYSA-N	C 16H 32O 2	256.2	26.94	0.59
Trichocarposide_RT3	6.939678	6.616916	6.149608	6.229159	6.405047	6.615621								5.852013	5.874064	5.291462	4.864908	4.757905							Trichocarposide_RT3	HMDB:HMDB31723	C 22H 24O 9	432.1	7.18	0
Melibiose_RT3											6.902513														Melibiose_RT3	CASNO:585-99-9	C 12H 22O 11	342.1	6.99	0.47
(24R)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxacholecalciferol_RT3					9.21997																				(24R)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxacholecalciferol_RT3	INCHIKEY:QBLPQGCPHVNTFS-KJWIQCNYSA-N	C 26H 42O 4	418.3	3.68	0.47
Phosphodimethylethanolamine_RT5	6.589831	6.907641		6.640413	7.705147	6.850479	7.337412	6.987453	7.71989	7.220842	6.938787	7.653528	7.447781	7.315681	7.14848		7.310885	7.530668	7.36833	7.036198	7.163665	6.069103	6.762357	6.912106	Phosphodimethylethanolamine_RT5	HMDB:HMDB60244	C 4H 12NO 4P	169.1	8.87	0.27
Oxeladin_RT4																								7.412435	Oxeladin_RT4	CASNO:468-61-1	C 20H 33NO 3	335.2	12.76	0.47
.alpha.-Methyl-m-tyrosine, butyl ester_RT5					7.781146	7.336181	7.785662	7.872509			7.653983	7.788654	7.589934		7.947683	7.811068					8.103602	8.104378	7.913101	7.705714	.alpha.-Methyl-m-tyrosine, butyl ester_RT5	CASNO:959267-21-1	C 14H 21NO 3	251.2	26.27	0.41
2,3-bis(Acetyloxy)propyl icosanoate_RT1											6.874578								6.44692			6.696887			2,3-bis(Acetyloxy)propyl icosanoate_RT1	HMDB:HMDB59930	C 27H 50O 6	470.4	10.25	0.63
2,8-Dihydroxyquinoline-beta-D-glucuronide _RT3	6.072938	6.657572	5.902512	6.37927	5.090544		7.36356		6.84096	6.730604		6.677363			4.555459				6.732997	6.432304	6.762205			6.779449	2,8-Dihydroxyquinoline-beta-D-glucuronide _RT3	HMDB:HMDB11658	C 15H 15NO 8	337.1	5.28	0.08
1-Hexanol, 6-amino-_RT1	6.377288	6.498386	7.462872				4.797437	6.019394	6.087143	6.723732		6.604472		5.83623	6.418582		6.829256	6.780124	6.262967	6.974432	6.579301	6.56383	6.730483	7.092124	1-Hexanol, 6-amino-_RT1	CASNO:4048-33-3	C 6H 15NO	117.1	16.04	0.05
(E)-10-Oxo-8-decenoic acid_RT3		7.357217							6.971571												7.876202				(E)-10-Oxo-8-decenoic acid_RT3	HMDB:HMDB40883	C 10H 16O 3	184.1	11.03	0.6
12-Oxo-20-hydroxy-leukotriene B4_RT2														7.359045				6.50522				7.568583	7.576929		12-Oxo-20-hydroxy-leukotriene B4_RT2	HMDB:HMDB12552	C 20H 30O 5	350.2	8.31	0.08
DGTS 46:8							7.110153													7.093689				7.083947	DGTS 46:8	INCHIKEY:HOYRMRRGJJZEHQ-VLICUMEXSA-N	C 56H 93NO 7	891.7	16.14	0.66
14alpha-Hydroxy-4beta-deoxypaxilline_RT1	6.601799	6.335879	6.444591	6.41257	6.494767	6.455029							6.330981	6.620371	6.737816	5.763122	6.413352	6.349055	4.266117						14alpha-Hydroxy-4beta-deoxypaxilline_RT1	HMDB:HMDB40979	C 27H 33NO 4	435.2	7.36	0
NCGC00380368-01!methyl 3,15,21-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoate_RT3		5.125405	5.693905	5.088618	6.0324			8.533171					6.682686	6.51598		5.218545	6.151351	5.776224	6.775888	7.290533	8.273349			6.899918	NCGC00380368-01!methyl 3,15,21-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoate_RT3	INCHIKEY:BKEFKSNTAPNAHR-UHFFFAOYSA-N	C 41H 76O 20	888.5	12.46	0.16
N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT8	8.136571	8.152486										8.050628					8.287418	8.332722		8.421722					N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT8	HMDB:HMDB41142	C 18H 25NO 2	287.2	21	0.22
Sciadopitysin_RT4	7.038973		6.944923			4.897907								6.615489			4.919053								Sciadopitysin_RT4	INCHIKEY:YCXRBCHEOFVYEN-UHFFFAOYSA-N	C 33H 24O 10	580.1	11.03	0.08
Pro-Val-Lys_RT2		5.285388	5.487959	5.338806	5.415764								5.546978			5.862394	5.796397	5.786397					6.838322		Pro-Val-Lys_RT2	INCHIKEY:IIRBTQHFVNGPMQ-UHFFFAOYSA-N	C 16H 30N 4O 4	342.2	10.51	0.19
Heptadecanoyl carnitine_RT2			4.8202				6.563452	7.031481	6.466213	6.395029		5.656631							6.965765	6.892989	6.70628	6.662626	7.010238	7.15436	Heptadecanoyl carnitine_RT2	HMDB:HMDB06210	C 24H 47NO 4	413.4	12.75	0
Phthalic anhydride_RT3								9.464478												9.444741					Phthalic anhydride_RT3	CASNO:85-44-9	C 8H 4O 3	148	16.06	0.56
PE(17:2(9Z,12Z)/12:0)	5.550394					5.015681		5.091377	5.95703						5.7782	4.889687	4.927192	5.784275	7.013167	6.411647	5.017555	5.29797	4.888864		PE(17:2(9Z,12Z)/12:0)	INCHIKEY:CYBOSPWHXHLHKS-GWYTUMAFSA-N	C 34H 64NO 8P	645.4	10.65	0.12
Cluster of SQDG 34:4_RT1	6.64286	7.397471	7.054904	7.036417	7.231252	7.132946							7.255149	7.572675	7.384553	6.21757	5.347808	7.081423							Cluster of SQDG 34:4_RT1	INCHIKEY:ZLSHWNGVIDFDNR-QRQMYUAJSA-N	C 43H 74O 12S	814.5	13.98	0
SQDG 34:4_RT1	6.610031	7.265216		6.540266	6.798668	6.75947								7.28659				6.752981							SQDG 34:4_RT1	INCHIKEY:ZLSHWNGVIDFDNR-QRQMYUAJSA-N	C 43H 74O 12S	814.5	13.98	0.25
PI(P-16:0/18:4(6Z,9Z,12Z,15Z))_RT1	6.64286	7.397471	7.054904	7.036417	7.231252	7.132946							7.255149	7.572675	7.384553	6.21757	5.347808	7.081423							PI(P-16:0/18:4(6Z,9Z,12Z,15Z))_RT1	INCHIKEY:OKFMVIHDFQLDAQ-KHEZOUMZSA-N	C 43H 75O 12P	814.5	13.78	0
(E)-1-Propenyl 1-(propylthio)propyl disulfide_RT5				8.087922																					(E)-1-Propenyl 1-(propylthio)propyl disulfide_RT5	HMDB:HMDB33072	C 9H 18S 3	222.1	11.45	0.47
Kynurenic acid_RT2														4.30002	6.293872										Kynurenic acid_RT2	CASNO:492-27-3	C 10H 7NO 3	189	4.23	0.26
1,5-Dibutyl methyl hydroxycitrate_RT2							6.06372	6.017067		5.523138		5.596167	6.442044						6.151753	6.170251	5.99824	6.073216	5.63204	6.049404	1,5-Dibutyl methyl hydroxycitrate_RT2	HMDB:HMDB40461	C 15H 26O 8	334.2	9.95	0.02
MLS002154114-01!Alcuronium chloride15180-03-7	7.696493			7.475721			6.552966	6.598264	6.943674	7.212135	6.271466		7.265166		7.336513		7.254079		5.739396	6.176907	5.801274	6.237494	6.259583	6.060739	MLS002154114-01!Alcuronium chloride15180-03-7	INCHIKEY:ALHAPFWKPNJDLW-FCDINTFISA-M	C 44H 50ClN 4O 2	701.4	12.32	0.94
Pectenotoxin 2_RT2																		6.440535							Pectenotoxin 2_RT2	HMDB:HMDB33491	C 47H 70O 14	858.5	14.6	0.47
Stearidonic acid_RT6	9.182127	8.642527	8.962357	9.408483		8.967244	7.730369	8.096553	8.0439	8.629761				8.64975									8.84697		Stearidonic acid_RT6	CASNO:20290-75-9	C 18H 28O 2	276.2	10.57	0.07
phenyl [1-(N-succinylamino)pentyl]phosphonate_RT5								8.653228	8.723536	8.849073	8.112294	8.591019		6.824481			5.344049							8.439811	phenyl [1-(N-succinylamino)pentyl]phosphonate_RT5	INCHIKEY:FJQWWGCHPFSERW-CQSZACIVSA-N	C 15H 22NO 6P	343.1	14.23	0.01
Kaempferol 7-(6''-galloylglucoside)_RT1	7.532438	7.469649	7.497423	7.52164	7.518939	7.388167	8.597606	7.570678	7.377457	7.223872	6.68563	6.652666	7.505428	7.577959	7.709324	7.348682	7.80165	7.645138	7.754216	7.672636	7.345876			4.691775	Kaempferol 7-(6''-galloylglucoside)_RT1	INCHIKEY:PJGFYRIIZPHDJQ-AGNSAZIMSA-N	C 28H 24O 15	600.1	7.48	0
Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT5	8.250174	8.164462	8.184407		8.400289							8.108669						8.189088					8.286128		Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT5	HMDB:HMDB32499	C 8H 15NS 2	189.1	20.32	0.22
9-hydroxy-10-chloro-octadecanoic acid		5.29559	5.027448				6.596154	7.305023						6.696385	6.401602				7.359623	7.749224	7.711817				9-hydroxy-10-chloro-octadecanoic acid	INCHIKEY:JNXUGCXVWKKTJV-UHFFFAOYSA-N	C 18H 35ClO 3	334.2	16.29	0
Didodecyl thiobispropanoate_RT1							7.271126						7.629891	7.347859	7.348214	6.480409				7.168715	7.785888				Didodecyl thiobispropanoate_RT1	HMDB:HMDB40172	C 30H 58O 4S	514.4	15.11	0
His-Ile-Arg_RT1				7.151421									6.975427	6.664596			6.069776	6.424141							His-Ile-Arg_RT1	INCHIKEY:JJHWJUYYTWYXPL-UHFFFAOYSA-N	C 18H 32N 8O 4	424.3	6.45	0.21
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT3																					6.939493		6.701355		1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT3	HMDB:HMDB29704	C 16H 24O	232.2	13.76	0.54
(S)-Verimol F_RT2																				6.584156					(S)-Verimol F_RT2	HMDB:HMDB36558	C 17H 20O 3	272.1	1.7	0.47
2,3-Dinor-TXB1_RT1	6.373691	7.635768	6.77929	7.416438	7.328233	6.809276	7.133004	7.211569	6.795659		5.58795	6.041077	6.268497	7.055009	6.994456	7.44071	7.408906	7.452374	7.251835	7.232559	7.239433	7.099498	7.032147	7.051622	2,3-Dinor-TXB1_RT1	INCHIKEY:URVGHNOQCRQJTD-MELXFHLESA-N	C 19H 34O 5	342.2	10.91	0
Cer 25:0_RT1																		6.709897		6.640793				6.237389	Cer 25:0_RT1	INCHIKEY:ABGQHQLWSOKRJG-UIYJTSPENA-N	C 25H 51NO 3	413.4	12.81	0.63
16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT3	8.479691	7.23205	8.14133	7.513529		7.303019	6.893483		7.438331	7.883008	7.188561	7.958667	7.710106	8.306834	8.421388	7.276595	7.287292	7.307263	8.061312	8.451941	7.197361	7.211526	7.713014	7.431671	16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT3	INCHIKEY:CZGFLAQOJPXVRV-FLVROIOLSA-M	C 24H 31O 9	463.2	7.66	0.05
N5-(1-Iminoethyl)-L-ornithine_RT4		6.402748	6.807452	6.133677	7.202659		7.297578	6.971806		6.8564	6.723521	6.791904	6.562052		5.332563	7.275948	6.784186	5.787964	7.516988		6.622957	7.373603	7.143535	7.148584	N5-(1-Iminoethyl)-L-ornithine_RT4	CASNO:36889-13-1	C 7H 15N 3O 2	173.1	15.73	0.55
m-Cymene_RT4			8.376949											7.693569	8.297243	7.148081									m-Cymene_RT4	HMDB:HMDB13806	C 12H 18	162.1	15.65	0.21
2-Hydroxy-22-methyltetracosanoic acid																			6.342151						2-Hydroxy-22-methyltetracosanoic acid	INCHIKEY:IJYLBYZUFMZUOS-UHFFFAOYSA-N	C 25H 50O 3	398.4	14.68	0.47
MG(0:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)_RT2			7.577406		6.51399																			7.577758	MG(0:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)_RT2	HMDB:HMDB11556	C 25H 40O 4	404.3	16.05	0.6
19'-Hexanoyloxymytiloxanthin_RT1																					7.499373			7.270746	19'-Hexanoyloxymytiloxanthin_RT1	HMDB:HMDB37045	C 46H 64O 6	712.5	15.18	0.55
Lirioresinol A_RT4	7.211181		6.207257	5.314791	5.610305	6.225171	6.125098	6.127764			6.049975	5.943621													Lirioresinol A_RT4	HMDB:HMDB38928	C 22H 26O 8	418.2	13.07	0.08
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT3	5.653831	5.128223	5.539658	5.462914	6.181287	5.775732	6.817623	7.303326	7.17128				6.405632	6.691942	6.680155	6.435008	7.06977	6.437556	7.008966	7.009542	7.540935	7.05707	7.089491		N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT3	HMDB:HMDB38667	C 19H 32N 4O 10S 2	540.2	6.82	0
N-Arachidonoyl-3-hydroxy-.gamma.-aminobutyric Acid_RT2													6.556049												N-Arachidonoyl-3-hydroxy-.gamma.-aminobutyric Acid_RT2	CASNO:959761-62-7	C 24H 39NO 4	405.3	13.38	0.47
1'-Acetoxyeugenol acetate_RT4	7.63121	7.689775	7.208262	7.834094	7.746735	7.704786	7.916636	7.751271	7.837057	8.102892	7.957231	7.925195	7.860904	7.668521	7.440783	7.750536	7.905526	7.846439	7.816266	7.732489	7.488519	8.015869	8.001785	8.008197	1'-Acetoxyeugenol acetate_RT4	HMDB:HMDB36544	C 14H 16O 5	264.1	9.12	0.01
Carbamimidothioic acid_RT3	7.56473		7.746495	7.659558	7.801828	6.96764								7.463871	7.557738		7.520097	7.284222							Carbamimidothioic acid_RT3	INCHIKEY:LTHWZZOUNJCHES-UHFFFAOYSA-N	C 3H 8N 2O 3S 2	184	3.52	0.03
2-Phenylethyl hexanoate_RT11			9.124789			8.887431					9.463419	9.104463			9.187727	9.08208									2-Phenylethyl hexanoate_RT11	HMDB:HMDB37718	C 14H 20O 2	220.1	27	0.4
Quinacrine_RT3	6.110852	6.00545	6.132565	6.446024	6.339125	5.978189			4.818901				6.124442	7.032963	6.067198	5.737806	5.616336	5.926246	5.498114	5.07069	4.995239	4.698107	4.639173		Quinacrine_RT3	CASNO:83-89-6	C 23H 30ClN 3O	399.2	10.99	0
Penitrem A	6.561683	6.774709	6.722895		6.498724	5.726329										6.411146	5.833722								Penitrem A	CASNO:12627-35-9	C 37H 44ClNO 6	633.3	12.07	0
Hydromorphone-3-glucoside_RT1	5.906105	5.996769	6.501	5.960612	6.050109	6.09234	6.653131	7.147911	7.208161				5.340378	5.693782	6.244887		6.417586	6.2679	6.787923	6.716852	6.198106	6.242309	6.452428	5.892603	Hydromorphone-3-glucoside_RT1	HMDB:HMDB61144	C 23H 29NO 8	447.2	3.12	0
9,13-octadecadiynoic acid_RT2													7.917714			8.863669									9,13-octadecadiynoic acid_RT2	INCHIKEY:HWLHUMZSJBFKMO-UHFFFAOYSA-N	C 18H 28O 2	276.2	8.65	0.51
NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT3	7.034419	7.190032	7.34927	7.210943	7.648506	7.147188	9.036115	9.165425	8.818992	9.012064	8.974598	9.000723	8.127012	7.573379	7.915331	7.706607	7.748041	7.816713	9.108394	9.033745	9.088681	8.931741	8.807512	8.791059	NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT3	INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N	C 19H 28O 12	448.2	7.11	0
PA(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))_RT2	4.391418	5.814623														5.02498	6.685788	5.730595	4.25019	7.164908	6.973029	6.948515	7.356949		PA(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))_RT2	INCHIKEY:VAIFDUMBLVALCZ-QRLVDYCISA-N	C 41H 67O 8P	718.5	15.2	0.02
Abacavir	5.909399	6.696745	6.621207	5.528589	5.111028	5.879253	5.407333	5.735111	6.031872	5.953968	6.078151	6.091331	6.085925	6.264516	6.535275	5.389335	6.343676	6.305072	6.197562	5.89582	6.613721	5.92144	5.599617	5.690308	Abacavir	HMDB:HMDB15182	C 14H 18N 6O	286.2	16.04	0.06
3,3'-Bis(4''-hydroxyanigorufone)_RT2											7.249652									8.263916					3,3'-Bis(4''-hydroxyanigorufone)_RT2	HMDB:HMDB31234	C 38H 22O 6	574.1	17.46	0.51
Eriodictyol 7-(6-galloylglucoside)_RT1	5.788404	6.389115	6.759439	6.162322	6.800254	6.394839	6.743758	7.364018	7.073864	7.146361	7.136148	7.169389	7.505597	7.571734	7.561553	6.649405	6.60627	6.232079	7.260156	7.684733	7.614007	7.189254	7.405376	7.284432	Eriodictyol 7-(6-galloylglucoside)_RT1	HMDB:HMDB39921	C 28H 26O 15	602.1	1.36	0
SUCROSE_RT4											7.556457														SUCROSE_RT4	INCHIKEY:CZMRCDWAGMRECN-UHFFFAOYSA-N	C 12H 22O 11	342.1	7.17	0.47
Celecoxib_RT2							7.650329	4.98101	7.165737	7.158597															Celecoxib_RT2	CASNO:169590-42-5	C 17H 14F 3N 3O 2S	381.1	1.89	0.04
1alpha-hydroxy-18-(5-hydroxy-5-methyl-3-hexynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(5-hydroxy-5-methyl-3-hexynyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT2										6.814325	6.764206									6.779573					1alpha-hydroxy-18-(5-hydroxy-5-methyl-3-hexynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(5-hydroxy-5-methyl-3-hexynyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT2	INCHIKEY:HFSILROUTYIQKM-LTNBWTJJSA-N	C 29H 44O 4	456.3	15.18	0.09
N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT1					6.690105			7.143048	6.770151						6.918972	6.677252	6.48022	6.764718	6.825436		7.364193				N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT1	CASNO:17791-52-5	C 11H 17N 3O 4	255.1	1.21	0.17
Thymol blue_RT3																			7.653472						Thymol blue_RT3	CASNO:76-61-9	C 27H 30O 5S	466.2	12.8	0.47
Chlormequat_RT3				8.287967										8.216837		8.300386			8.499252						Chlormequat_RT3	CASNO:999-81-5	C 5H 13ClN	122.1	23.78	0.74
Viscumneoside V							6.953036	6.63826	6.913163	7.131243		6.59854	6.073143		4.905287				6.73649	6.230268	6.075191	6.64875	6.448962	5.473595	Viscumneoside V	INCHIKEY:HUBUCUOTSSVULF-WPWLPRNLSA-N	C 32H 40O 19	728.2	1.31	0
Ptelatoside A_RT1								7.081939			5.14827									6.22676					Ptelatoside A_RT1	HMDB:HMDB32600	C 19H 26O 10	414.2	15.28	0.58
4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT4	6.340959	6.518698	6.580606	6.382109	6.413388	6.597753		5.853841	6.523876				6.350875	6.292574		6.384271	6.458488	6.764492						5.828713	4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT4	HMDB:HMDB38779	C 22H 22O 14S	542.1	7.94	0
Erogorgiaene_RT3			4.862743	4.850062			6.089364		5.616766	6.237135	6.116358	6.051035		5.278851	5.042362	5.583928						6.427291			Erogorgiaene_RT3	INCHIKEY:JWQVCYABIGUFIY-JENIJYKNSA-N	C 20H 30	270.2	13.82	0.04
Ethyl aconitate_RT5									7.715991		6.750477			8.394547											Ethyl aconitate_RT5	HMDB:HMDB40275	C 8H 10O 6	202	11.68	0.58
Azacridone A_RT9							6.13189	7.745548		4.503948		4.956376							5.833188	5.956739	6.312631	6.457222	6.188267	5.600154	Azacridone A_RT9	HMDB:HMDB40367	C 18H 16N 2O 3	308.1	12.76	0
Furaltadone_RT3														6.996454						7.411458					Furaltadone_RT3	CASNO:139-91-3	C 13H 16N 4O 6	324.1	3.39	0.53
Tributyl phosphate_RT3								7.589509											7.461438	8.081837					Tributyl phosphate_RT3	CASNO:126-73-8	C 12H 27O 4P	266.2	13.54	0.15
1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorcholecalciferol_RT2																			6.431792						1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1alpha,25-dihydroxy-25,25-diphenyl-26,27-dinorcholecalciferol_RT2	INCHIKEY:OXXBKFFJWAXMCY-CORMLKSPSA-N	C 37H 48O 3	540.4	11.29	0.47
alpha-Ionol O-[arabinosyl-(1->6)-glucoside]_RT2	5.943367	5.821047	7.144029	6.73025	7.446772	7.175828									5.268631	6.968615	5.184159								alpha-Ionol O-[arabinosyl-(1->6)-glucoside]_RT2	HMDB:HMDB38732	C 24H 40O 10	488.3	13.63	0
PC(P-16:0/20:4(8Z,11Z,14Z,17Z))							7.208171	7.060029	6.890964	6.283628		5.640542	6.598828				6.229303		7.821416					6.774227	PC(P-16:0/20:4(8Z,11Z,14Z,17Z))	HMDB:HMDB11221	C 44H 80NO 7P	765.6	15.25	0.13
PA(20:0/18:1(9Z))_RT4	7.515368		7.909117	7.031289		7.487656	7.719141		7.816114	7.690728		7.710971	7.724367		7.660374	7.962217	7.641589	7.483991	8.110836	7.73214	7.768929	7.423875	7.300595	7.965864	PA(20:0/18:1(9Z))_RT4	INCHIKEY:CHEVROLFHYXCIJ-PIIKPTFNSA-N	C 41H 79O 8P	730.6	15.67	0.6
Talaromycin A_RT3		5.683694	5.803442	6.115522	5.988879		6.481863	6.120156	5.955785	6.087537	5.028692	5.565829	5.991036		5.536637		5.838903	5.792562	6.32651	8.608296	6.237514	7.985296	6.387196	5.95918	Talaromycin A_RT3	HMDB:HMDB30143	C 12H 22O 4	230.2	9.25	0.11
Baicalein trimethyl ether_RT5								6.541347			6.072915	5.308806							4.202044	6.373075	5.589937	4.615214			Baicalein trimethyl ether_RT5	CASNO:973-67-1	C 18H 16O 5	312.1	14.55	0.14
Mollicellin E_RT1							5.873668	6.175432	5.564532	6.718924	6.4097	6.651093	6.293874							6.195389	6.0175	6.527875	6.523505	6.815237	Mollicellin E_RT1	HMDB:HMDB33342	C 22H 19ClO 8	446.1	1.28	0
C17 sphingosine-1-phosphocholine_RT3							6.787811	6.984619	6.635437	6.448952	5.04137	6.067495					5.728774		5.933111	6.996826	6.771126	6.381502	6.609453		C17 sphingosine-1-phosphocholine_RT3	INCHIKEY:AAERQLSYRRXFMA-FYBNUODKSA-N	C 22H 47N 2O 5P	450.3	17.51	0
W493A_130005			6.614553																						W493A_130005	INCHIKEY:HTPODFYRHLWACU-UHFFFAOYSA-N	C 45H 73N 7O 11	887.5	14.24	0.47
Cinepazide maleate_RT3	6.289384	6.220552	6.011455	5.753923	6.342577	6.157902	6.199768	6.626289	6.394635	6.588346	6.078834	6.416139	6.148027	6.211361	6.342667	6.24333	6.307818	6.334367	6.626317	6.378144	6.782896	6.158856	5.839259		Cinepazide maleate_RT3	INCHIKEY:XSTJTOKYCAJVMJ-GVTSEVKNSA-N	C 26H 35N 3O 9	533.2	8.39	0.02
N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide	7.511013	7.37772	7.468388	7.418594	7.814528	7.488385	7.322512	7.261082	7.339413	7.443967	7.223559	7.215869	7.764994	7.748318	7.598737	7.164114	7.501104	7.405019	7.518392	7.339483	7.656553	7.39055	7.217974	7.047562	N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide	HMDB:HMDB39633	C 20H 23NO 3	325.2	9.87	0.01
MLS002154065-01!Thonzonium bromide553-08-2_RT1	6.829278	6.672247		7.095544	7.317217	7.035991	6.676451	6.907735	7.014752	7.017185	6.665312	6.644111	7.242663	7.106856	7.256742	6.50538	6.92665	7.081254	7.032589	6.72861	7.078926			6.653248	MLS002154065-01!Thonzonium bromide553-08-2_RT1	INCHIKEY:WBWDWFZTSDZAIG-UHFFFAOYSA-M	C 32H 55BrN 4O	590.4	9.68	0
Protorifamycin I_RT4								8.280419																	Protorifamycin I_RT4	INCHIKEY:DWSNNJANRGBGNU-WVBZPEKPSA-N	C 35H 45NO 10	639.3	15.57	0.47
captopril disulfide metabolite (putative)_RT2	5.495544	5.464004	5.03563	5.12812	5.623315	5.449429	5.696864	7.454407	5.758166	5.98173		5.634574	5.676005	5.772746	5.458456	5.156664	5.830429	5.835735	6.455634	5.265314	5.44931	6.189983	5.829067	6.349469	captopril disulfide metabolite (putative)_RT2	INCHIKEY:ZWKRXBCJAUKDCI-UHFFFAOYSA-N	C 18H 28N 2O 6S 2	432.1	6.51	0.31
1-Pentyl-3-(4-methoxynaphthoyl)indole_RT2	6.119762	5.730972		6.569006			7.093809	6.306222	6.182554	7.437501	6.319725		7.296246		6.304663	5.949888	6.16962	6.327452			7.47933	7.159407	7.297196	7.478914	1-Pentyl-3-(4-methoxynaphthoyl)indole_RT2	CASNO:210179-46-7	C 25H 25NO 2	371.2	10.73	0.28
FR901465_RT3			6.807037			7.414428	7.876548	7.7596	6.946656			6.83013						7.593418	6.922752	7.242422		6.529912			FR901465_RT3	INCHIKEY:DQTXAXNYLWRTPB-NTVXLVODSA-N	C 27H 41NO 9	523.3	12.14	0.1
Acidissiminol epoxide_RT1	6.991888	6.846206	6.76616	6.957967	7.206274	7.158399	4.807106		6.140509			4.567163	7.062683	7.257409	6.95964	7.449091	7.116358	7.231171	5.33564	6.736354	5.889271	5.079606	5.274012		Acidissiminol epoxide_RT1	HMDB:HMDB40793	C 25H 31NO 4	409.2	7.53	0
Pinocembrin 7-O-neohesperidoside 3'''-O-acetate_RT5	7.089474		7.187653		7.703658	7.106977	7.581488	7.501343	7.420536		7.167629	7.767399			7.630518	7.610555	6.861451		7.330256	7.44314	7.343829	7.849483	7.621939		Pinocembrin 7-O-neohesperidoside 3'''-O-acetate_RT5	INCHIKEY:WNCCOUHWSQKGPO-UHFFFAOYSA-N	C 29H 34O 14	606.2	11.17	0.77
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoserine_RT3			6.678599			7.106637																			1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoserine_RT3	CASNO:89319-60-8	C 24H 46NO 9P	523.3	13.81	0.53
S-Propyl-L-cysteine_RT3	7.037696			7.055569									7.020251												S-Propyl-L-cysteine_RT3	HMDB:HMDB34324	C 6H 13NO 2S	163.1	2.75	0.66
GalCer(d18:2/16:0)							4.990846	5.881637											6.567583	6.276315	6.213835	6.569566	5.320643	4.883622	GalCer(d18:2/16:0)	INCHIKEY:KTZGIAJJBLPJEF-XEAQHXMMSA-N	C 40H 75NO 8	697.5	18.22	0
PE(15:1(9Z)/17:2(9Z,12Z))			5.180494						6.273241										7.061188						PE(15:1(9Z)/17:2(9Z,12Z))	INCHIKEY:WSPJTGKOYNVEPC-QKXMIXIJSA-N	C 37H 68NO 8P	685.5	13.48	0.58
MLS000860079-01!L-741,626_RT10					5.851917			7.435966		6.666232	7.078336				4.787395			7.001589		6.982503	6.864337				MLS000860079-01!L-741,626_RT10	INCHIKEY:LLBLNMUONVVVPG-UHFFFAOYSA-N	C 20H 21ClN 2O	340.1	15.02	0.39
PE-NMe2(O-14:0/O-14:0)																5.543744						6.099463	7.01635	4.981256	PE-NMe2(O-14:0/O-14:0)	INCHIKEY:OXZFVNNIZKCOLD-PGUFJCEWSA-N	C 35H 74NO 6P	635.5	15.66	0.01
5-(2-hydroxyethyl)isolongifol-5-ene_RT6	6.17044																6.8631		6.530072						5-(2-hydroxyethyl)isolongifol-5-ene_RT6	INCHIKEY:NFXJQOBAEPGJFX-GUYCJALGSA-N	C 17H 28O	248.2	11.19	0.61
Demethyloleuropein_RT2								5.364427		4.741187				5.786008	5.189597					6.71794			6.261525		Demethyloleuropein_RT2	HMDB:HMDB36121	C 24H 30O 13	526.2	11.65	0.65
11Z-Octadecenal_RT1	7.133349	6.989804			6.853889		7.156343	7.202199		7.137026		6.997881						7.352299						7.223527	11Z-Octadecenal_RT1	INCHIKEY:YSSVMXHKWSNHLH-FPLPWBNLSA-N	C 18H 34O	266.3	16.21	0.55
(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol_RT1	7.115736	6.962055	7.002979	7.119984	7.183285	7.087327	6.707501	6.632964	6.720064	6.821516	6.5776	6.688921	6.520308	6.964987	6.938097	7.061237	7.398638	7.458859	6.977074	6.969096	6.843655	7.037729	6.745903	6.884733	(E,E)-1,7-Diphenyl-4,6-heptadien-3-ol_RT1	HMDB:HMDB40893	C 19H 20O	264.2	6.47	0
2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT2	7.951588	7.34765	7.76943	7.506815	6.94182	7.787847	6.967077	7.28259	7.156026	7.127676	6.838672	6.712195	8.276739	7.574305	7.699533	6.53545	6.93376	7.284738	7.225282	6.993677	6.838907	6.220728	6.7237	7.780435	2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT2	HMDB:HMDB32423	C 14H 23NO 2S	269.1	2.75	0.05
PA(14:0/20:3(8Z,11Z,14Z))_RT1								6.021208	7.288751			4.602491	9.35581		5.228188			5.802824	7.975373	8.360103	5.623184	5.58307	5.291224		PA(14:0/20:3(8Z,11Z,14Z))_RT1	INCHIKEY:DXBFNSRTGBROPM-WAWAFNTHSA-N	C 37H 67O 8P	670.5	11.05	0.08
Leu-Lys_RT1	5.649488	5.235684	4.895178	5.663223	5.87738	5.544987	5.685089		6.053703	6.200506	4.851323	5.300586			5.789853	6.690163	6.709909	5.945521	5.156729	5.188236	5.346073	4.950631	5.109536	5.404827	Leu-Lys_RT1	INCHIKEY:OTXBNHIUIHNGAO-UHFFFAOYSA-N	C 12H 25N 3O 3	259.2	3.13	0.06
(E)-2-Hydroxy-N-desmethyldoxepin_RT5	6.896619			7.021943	7.397899	7.945809	6.868297		6.940152	7.357636			6.952864		7.187855		7.405703		7.034489	6.82357	7.438575	7.243221	7.203959		(E)-2-Hydroxy-N-desmethyldoxepin_RT5	HMDB:HMDB60699	C 18H 19NO 2	281.1	9.55	0.32
Oxybenzone_RT4	5.039569		5.061807					4.469635	6.074374	6.180836		4.585099		5.60191	5.894749	5.814749	6.289948		5.148226	5.585663	4.441837	5.86977	5.974665	6.045914	Oxybenzone_RT4	HMDB:HMDB15497	C 14H 12O 3	228.1	16.88	0.3
Prosogerin D_RT3	4.308934			5.487463	5.902906		6.034883	6.146187	6.080825	6.610591	6.378521	6.459656		5.49659	5.167807	4.979179	5.421463	5.57655	6.123652	5.674978	6.094515	5.862399	5.936236	6.106326	Prosogerin D_RT3	INCHIKEY:PCRJTYUZBUQMQK-UHFFFAOYSA-N	C 19H 18O 7	358.1	9.6	0
Tri(2-chloroethyl) phosphate_RT2	7.691844	7.602469	7.652966	7.678493	7.611529	7.434856	7.655614	7.697387	7.521625		7.444463	7.37777		7.458583		7.615508	7.883298	7.876561	7.689846	7.762175	7.623074	7.647802	7.603596	7.593166	Tri(2-chloroethyl) phosphate_RT2	CASNO:115-96-8	C 6H 12Cl 3O 4P	284	4.2	0
Harderoporphyrinogen_RT3							6.50002		5.307395	6.098186	4.82264	5.826791	5.520128	5.379505	6.051858				4.226591	6.500972	6.795609	4.274006	4.611897		Harderoporphyrinogen_RT3	HMDB:HMDB02160	C 35H 42N 4O 6	614.3	14	0.01
Pomolic acid_RT5			7.252498								7.386351	7.183383	6.955956												Pomolic acid_RT5	INCHIKEY:ZZTYPLSBNNGEIS-RKUPTNFASA-N	C 30H 48O 4	472.4	16.12	0.14
PC(16:1(9Z)/20:1(11Z))_RT1																					7.674116				PC(16:1(9Z)/20:1(11Z))_RT1	HMDB:HMDB08011	C 44H 84NO 8P	785.6	14.02	0.47
MLS001160411-01!_RT3	4.854856	4.777872	4.808669		5.58664	5.229095	5.290442	5.889834		5.989233	6.49704	5.960352		5.060235	5.076968	5.159554	5.13855	5.602102	5.914178	4.631141	5.298183	6.36914	4.573281	6.011481	MLS001160411-01!_RT3	INCHIKEY:PJCORWSIALCXOS-CVEARBPZSA-N	C 26H 25ClN 2O 5	480.1	14.68	0.17
Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-_RT11	8.676199							9.42639									9.588911								Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-_RT11	CASNO:5703-15-1	C 12H 20O 4	228.1	25.34	0.61
Luteolin 7-(6''-malonylneohesperidoside)_RT4				6.609298																					Luteolin 7-(6''-malonylneohesperidoside)_RT4	INCHIKEY:UUKXVBWTTCUSCK-AGINHGFHSA-N	C 30H 32O 18	680.2	4.02	0.47
7-lauroleic acid_RT8										6.723612		6.79224									6.829885		6.833501		7-lauroleic acid_RT8	INCHIKEY:MZNHSVOKYCWLPQ-AATRIKPKSA-N	C 12H 22O 2	198.2	16.1	0.32
Fenamifos sulfoxide_RT1				5.263337	6.110614	5.943097	6.106465	5.516301	5.785366	6.265871	6.254591	6.444678		4.79944	5.207151	6.260963	6.362331	6.312622	6.300429	6.135236	5.893347	6.440786	5.887336	5.560498	Fenamifos sulfoxide_RT1	CASNO:31972-43-7	C 13H 22NO 4PS	319.1	1	0
PE(14:0/18:4(6Z,9Z,12Z,15Z))	6.607097	6.326578	6.782725	6.28842	6.384657	6.908413																			PE(14:0/18:4(6Z,9Z,12Z,15Z))	HMDB:HMDB08832	C 37H 66NO 8P	683.5	13.52	0
TG 60:7	7.406622	5.506479	6.064898	7.756456	7.266952	5.759638		6.416698						7.490525	7.521895	6.391665	5.135989		6.952918	7.367207	5.826221	6.636137	5.58398	4.890736	TG 60:7	INCHIKEY:ZFZCGWGQPKNCSV-NRFHVAERNA-N	C 63H 90O 6	942.7	15.46	0.12
Cefalexin	6.989159	6.850238	6.700142	7.05667	6.90811	6.7799	6.94832	6.698895	6.658749	6.531997	5.839389	6.333452	6.06664	6.674007	6.844349	6.694214	6.479309	6.41538	6.372389	6.458731	6.086141				Cefalexin	INCHIKEY:ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	C 16H 17N 3O 4S	347.1	7.56	0
Cluster of Sarothranol_RT1	7.826114	7.696783	6.632181		7.945734	7.686852	7.562022	7.324719	7.533788	7.752502	7.13028	7.439136	7.090115	6.587832	7.115941	6.47154	6.655882	6.500126	7.310067	7.195709	7.083506	7.485511	7.2965	7.150772	Cluster of Sarothranol_RT1	INCHIKEY:PKBDGQRRPFRWSU-UHFFFAOYSA-N	C 21H 18O 7	382.1	1.34	0.25
Sarothranol_RT1	7.826114	7.682243	6.462285		7.880766	7.686852	5.056545							5.604773			6.58538	6.39332	5.513782	6.727412	5.876101				Sarothranol_RT1	INCHIKEY:PKBDGQRRPFRWSU-UHFFFAOYSA-N	C 21H 18O 7	382.1	1.34	0.01
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside	7.822958	7.695363	6.142398		7.937441	7.666999	7.562022	7.324719	7.533788	7.752502	7.13028	7.439136	7.090115	6.540151	7.115941	6.47154	5.831526	5.838631	7.303068	7.015138	7.055696	7.485511	7.2965	7.150772	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside	HMDB:HMDB36377	C 17H 18O 10	382.1	1.24	0.19
Tridihexethyl_RT2								7.335536												5.855014	6.218509		6.665973		Tridihexethyl_RT2	HMDB:HMDB14648	C 21H 36NO	318.3	13.69	0.57
Dibenzyl disulfide_RT2	5.678236	6.208812	7.642085	6.056366	7.283267		7.824432	7.661899	7.761111	8.168113	7.651498	7.563883	7.941517	7.646164	8.023736	7.43081	7.431772	6.980623		7.597465	7.856613			7.874166	Dibenzyl disulfide_RT2	HMDB:HMDB32077	C 14H 14S 2	246.1	2.75	0.13
PS 27:4		5.080018	6.539471		5.292019									6.396299			4.20521								PS 27:4	INCHIKEY:SJPDCFPNTQVLLV-IBIIXASGSA-N	C 33H 56NO 10P	657.4	11.09	0.33
NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT2					6.670355					7.205002		7.078504					6.511192			7.557331	7.119808		6.993715	6.885504	NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT2	INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N	C 19H 28O 12	448.2	6.42	0.09
LysoPC(22:4(7Z,10Z,13Z,16Z))_RT2							6.267716	6.13899	6.125958	5.481239		6.509949	5.365885						6.133657	5.921944	5.326888	6.344199	6.421356	6.772763	LysoPC(22:4(7Z,10Z,13Z,16Z))_RT2	HMDB:HMDB10401	C 30H 54NO 7P	571.4	13.35	0
plasmenyl-PE 32:1_RT2																			6.373823						plasmenyl-PE 32:1_RT2	INCHIKEY:SDGASXMUFWBKKB-XBWYUIHRNA-N	C 37H 72NO 7P	673.5	13.54	0.47
Cyaniden 3-rutinoside-5,3'-diglucoside							7.038661		6.619615		7.611932	7.39735													Cyaniden 3-rutinoside-5,3'-diglucoside	INCHIKEY:YQJZOOPKXKKTGM-CCVGIRBFSA-O	C 39H 51O 25	919.3	7.11	0.02
Phentolamine_RT4				7.103886	6.955193		6.770009		6.689978									7.094097							Phentolamine_RT4	CASNO:50-60-2	C 17H 19N 3O	281.2	9.32	0.14
Pinocembrin 7-O-neohesperidoside 4'''-O-acetate_RT4																					7.450982				Pinocembrin 7-O-neohesperidoside 4'''-O-acetate_RT4	INCHIKEY:VGQNSXXZCTYDRN-UHFFFAOYSA-N	C 29H 34O 14	606.2	11.09	0.47
Evasterioside C							6.714445	6.704307	6.878448	4.816432	6.614303								6.345617	6.215405	5.529289	6.489014	5.195792		Evasterioside C	INCHIKEY:DDCCTGGDKINQNE-MVVXOEFRSA-M	C 31H 51NaO 12S	670.3	8.85	0
Trifluoperazine_RT1	5.975448	6.286481	5.874436	6.026954	6.394607	6.308814	6.911757	6.848408	6.752164	6.970932	7.066787	6.731409		5.998484	6.512696	5.60649	6.066566	5.626958	6.705275	6.747041	6.688788	6.855021	6.791555	6.726734	Trifluoperazine_RT1	HMDB:HMDB14969	C 21H 24F 3N 3S	407.2	6.09	0
PE 36:10_RT3					6.889795											6.576865									PE 36:10_RT3	INCHIKEY:ALLLPIZDKYFJFC-YRVRKCBTNA-N	C 41H 62NO 8P	727.4	14.4	0.54
12-HETE-GABA_RT3			8.783506		8.574914		7.932995				6.373483	6.518677							7.625538	7.57282		6.971947	6.380111	5.062743	12-HETE-GABA_RT3	INCHIKEY:SWAWTORXSPNTDG-YLIHFPLRSA-N	C 24H 39NO 4	405.3	14.74	0.75
Phthalic anhydride_RT4																					6.658818				Phthalic anhydride_RT4	CASNO:85-44-9	C 8H 4O 3	148	19.86	0.47
Muricin E_RT1							6.260262	7.292348	6.285224	5.804431	6.313769	6.095216						5.081805	7.051565	7.373622	6.68735	6.605286	6.290298	6.424592	Muricin E_RT1	HMDB:HMDB36974	C 33H 60O 7	568.4	10.52	0
ZM 447439_RT2	7.604719	6.999681	6.946273		7.77534	6.906821			4.855409				7.065841		5.342848	6.570165									ZM 447439_RT2	CASNO:331771-20-1	C 29H 31N 5O 4	513.2	11.37	0.01
PC(P-14:0/0:0)_RT2	6.567464	6.542501	6.65634	6.441117	6.567892	6.794937	6.702761	6.504282	6.929894	6.973067	6.556225	6.550828	6.155261	6.489299	6.636071	7.076767	6.89621	7.295402	6.61927	6.674415	6.676281	6.792803	6.652252	6.676418	PC(P-14:0/0:0)_RT2	INCHIKEY:AAFONNYQRYRPOU-APQDCOLYSA-N	C 22H 46NO 6P	451.3	14.56	0.02
18-acetoxy-PGF2alpha-11-acetate	6.654974	6.322714	6.695944	6.697542	6.9636	6.591684		4.459993					6.626171	7.091315	7.158374	6.522671	6.49462	6.246165		4.331038	5.262603		4.893411		18-acetoxy-PGF2alpha-11-acetate	INCHIKEY:RPLPBOQMXRLFMI-WWHNEAPVSA-N	C 24H 38O 8	454.3	9.57	0
Rosuvastatin 5 S-lactone_RT2	8.037882	7.069697	8.083953	8.021656	7.205815	6.942129						7.080751		7.649621	7.536593		7.61773	8.15771				8.10044			Rosuvastatin 5 S-lactone_RT2	HMDB:HMDB60941	C 22H 26FN 3O 5S	463.2	6.36	0.17
PA 31:7	5.68691		5.618403	6.360202	6.648095	6.456753								4.847437		6.672203	6.747418	6.489395		4.738178	5.266255				PA 31:7	INCHIKEY:ARCAQJWPXGPAAL-PMFVMRSONA-N	C 34H 53O 8P	620.3	14.26	0
Galactinol dihydrate_RT1	6.203712	5.853504	6.230794	6.422732	6.575387	5.780013	6.622853	6.488625	6.352983	6.566648	5.47401	5.755961	6.358223	6.658253		6.326078	6.403306	6.289129	6.541947	6.38141	6.225677	6.212635	6.229222	5.808959	Galactinol dihydrate_RT1	HMDB:HMDB11739	C 12H 26O 13	378.1	7.03	0.68
9Z-Hexadecen-1-ol_RT3														7.62558								7.842031			9Z-Hexadecen-1-ol_RT3	INCHIKEY:LBIYNOAMNIKVKF-FPLPWBNLSA-N	C 16H 32O	240.2	4.92	0.55
1-Phenyl-1,3-eicosanedione_RT1								7.001853									6.147636					6.697656	6.871135		1-Phenyl-1,3-eicosanedione_RT1	HMDB:HMDB32925	C 26H 42O 2	386.3	13.21	0.17
lysoDGTS 14:2_RT2	6.633438	6.277221	6.373138	6.560528	6.755956	6.964709								6.871262	5.713156		6.419887	5.774773		5.609025	5.164202				lysoDGTS 14:2_RT2	INCHIKEY:YDLNHHNUNPVGIA-BNFZFUHLNA-N	C 24H 43NO 6	441.3	14.3	0
Syringetin 3-(,6'''-acetylglucosyl)(1->6)-galactoside	6.983741	6.764335	6.975774	7.10805	6.840532	7.599382							6.609932		6.288134	7.526891	7.194314	7.165548							Syringetin 3-(,6'''-acetylglucosyl)(1->6)-galactoside	INCHIKEY:ZYIUULILJKMVKJ-AFQYASQZSA-N	C 31H 36O 19	712.2	10.42	0
8-Hydroxycarteolol			4.809424				5.36313			4.414707			5.502026	6.300925	4.543639	5.494148	8.305193	6.175824	6.242453		5.173269	4.883146	4.603843		8-Hydroxycarteolol	HMDB:HMDB60990	C 16H 24N 2O 4	308.2	10.92	0.02
Tridecylbenzenesulfonic acid_RT6	5.458732	5.220977	6.868278	7.40364	7.233247			7.687464	7.303707	7.609089	7.169476	7.568732			6.521153		6.826719	7.565208	7.641646	7.833356	7.755183	7.775072	7.692435	7.787693	Tridecylbenzenesulfonic acid_RT6	CASNO:25496-01-9	C 19H 32O 3S	340.2	15.76	0.08
lysoDGTS 20:3_RT2	5.648722	5.039096	5.579568		4.759789			5.154412		4.419824				6.591849	6.297204		4.551937	5.752864			5.492702	5.568995			lysoDGTS 20:3_RT2	INCHIKEY:XSZDPBCCBQAOJH-LJURNQLPNA-N	C 30H 53NO 6	523.4	17.43	0.26
Monodemalonylmonardaein_RT2																						7.168251			Monodemalonylmonardaein_RT2	INCHIKEY:SVWGZAOFZPHNJL-WGFRBSFMSA-O	C 39H 39O 20	827.2	19.56	0.47
L-Olivosyl-oleandolide_RT2	7.117583									7.690157		7.459678	6.817645								7.39139				L-Olivosyl-oleandolide_RT2	INCHIKEY:SBBLTTCUMKGRJI-GYHYDPCPSA-N	C 26H 44O 10	516.3	12.25	0.15
Mahanimbinol_RT3		7.534174	7.460799	6.534986	6.742374	6.722716	6.823081	6.066466	6.701336	7.134147	6.444484	6.824027			5.8111		6.583998	6.884609	7.136569	6.536807	6.715985	7.199492	6.234722	6.511009	Mahanimbinol_RT3	HMDB:HMDB40992	C 23H 27NO	333.2	16.02	0.21
Lys-Gln-Lys_RT2	7.790806	7.583382	8.038243	7.105688	7.873733	7.490085	8.023525		8.14464	7.624074	7.807586	7.964548	6.817589	5.105154	7.688992	7.977857	7.858278	7.764643	8.212487	7.526418	8.069953	7.834084	7.3742	7.610577	Lys-Gln-Lys_RT2	INCHIKEY:QQUJSUFWEDZQQY-UHFFFAOYSA-N	C 17H 34N 6O 5	402.3	15.66	0.46
(9Z)-3-hydroxydodecenoylcarnitine_RT1		6.208249	6.781846	6.919326	6.596483	6.792896	6.603206	6.207071	6.593994	6.593895	6.53371	6.223022	6.693267	6.700461		6.936984	6.640355	6.871061	6.81599	6.508582	6.43032	5.053287	5.109676	5.881664	(9Z)-3-hydroxydodecenoylcarnitine_RT1	INCHIKEY:PKPXVGIKUXUYEF-SREVYHEPSA-N	C 19H 35NO 5	357.3	10.71	0.1
C19 Sphingosine-1-phosphate_RT1	6.635048	5.800969	5.518918	6.728484	6.782886	6.013505	5.29877	7.243581	7.403902	7.104659	6.914049	7.054897	7.683092	7.573907	7.172548	7.152644	6.627429	6.852923	7.899718	7.710931	7.055785	6.998827	7.308516	6.69266	C19 Sphingosine-1-phosphate_RT1	INCHIKEY:ZWOGUYCCVIDLTK-OVMWUVNSSA-N	C 19H 40NO 5P	393.3	8.53	0.05
(E)-Methyl 1-propenyl disulfide								6.380584		4.520749									5.100421	6.691739	6.004523	5.559622	5.173013	6.736597	(E)-Methyl 1-propenyl disulfide	HMDB:HMDB41391	C 4H 8S 2	120	15.84	0.01
5,4'-dihydroxy-7,3',5'-trimethoxyflavone_RT4	6.578028	6.443367	6.616667	6.573579	6.507555	6.572777							5.102193	6.071733	6.141987	6.341807	6.405211	6.314942	4.22304	5.250101					5,4'-dihydroxy-7,3',5'-trimethoxyflavone_RT4	INCHIKEY:VIKKUMIXGIDYKY-UHFFFAOYSA-N	C 18H 16O 7	344.1	13.51	0
NCGC00385068-01!methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate_RT3							6.276925	6.93337	6.809865		7.254783	6.880791							6.567791	6.590198	7.210878	6.611341	6.536591	6.727541	NCGC00385068-01!methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate_RT3	INCHIKEY:DZRVGBRAMLSZDQ-HSMQXHTESA-N	C 20H 28O 13	476.2	12.69	0
MGDG 26:5							4.640522	6.227906												6.018496	4.988774				MGDG 26:5	INCHIKEY:KMNHBRRSPFIXGL-BKSFCECSSA-N	C 35H 56O 10	636.4	13.99	0.19
Patuletin 3-glucoside-7-sulfate	6.241394	6.138627	6.141255		6.265321		6.428184	6.660355	6.093382	6.113136	6.46709	6.296832	6.464243	6.219504	6.166755	6.116398		6.43102	5.85855	6.358401	6.576315	6.317433	6.708187	6.564199	Patuletin 3-glucoside-7-sulfate	INCHIKEY:DMVNSIHCOCHGOK-UTWCBRMPSA-N	C 22H 22O 16S	574.1	9.93	0.16
N-palmitoyl phenylalanine_RT1																7.241752	6.744178	7.44621							N-palmitoyl phenylalanine_RT1	INCHIKEY:BAHIJPSQSKWCJX-QHCPKHFHSA-N	C 25H 41NO 3	403.3	15.53	0
MLS001075537-01!_RT2		7.53883	7.288936	7.274234		7.531711	6.180508	6.202059	6.300212	6.436675	6.305259	7.150925	7.535807	7.521405		7.111942		7.329748	6.509198	6.217031	6.701956	6.352581	6.193011	6.150905	MLS001075537-01!_RT2	INCHIKEY:OGDPGNFFCJNYMO-YQVWRLOYSA-N	C 23H 27N 3O 3	393.2	9.65	0.75
Suxibuzone_RT2							7.535266	7.499367	7.51335			7.480784			7.961107	7.635878	7.610097	7.650638	7.333686	7.648891	7.664604	7.774201			Suxibuzone_RT2	HMDB:HMDB42019	C 24H 26N 2O 6	438.2	9.51	0.09
ar-Artemisene_RT4		5.04666	5.464631				5.882481		6.260963	6.587892	6.497913	6.009434	6.078117	6.39088	5.93929	5.89917		6.002976				6.309335			ar-Artemisene_RT4	HMDB:HMDB39155	C 20H 30	270.2	14.35	0.01
N-acetyl-LTE4_RT4		7.351298					6.877417	7.184334	7.637813		6.548291	6.359897			7.207301						7.813953	6.409979	6.315682		N-acetyl-LTE4_RT4	INCHIKEY:BGGYAYMMFYBWEX-HXDOPMNESA-N	C 25H 39NO 6S	481.2	12.61	0.23
Biphalin								6.67215		4.369011											6.557872				Biphalin	INCHIKEY:DESSEGDLRYOPTJ-VRANXALZSA-N	C 46H 56N 10O 10	908.4	12.53	0.58
BE-43547C_RT2	5.282979	5.488635	6.343848	6.623249	5.53413			5.195163		5.275938	5.179463	4.896427	5.098783	6.307516	6.144252	5.420659	5.28152	5.895124	4.851243	5.935209	6.470183	5.365635	5.807903		BE-43547C_RT2	INCHIKEY:KVYJAWXEQAHJFZ-UHFFFAOYSA-N	C 32H 53N 3O 7	591.4	9.35	0.45
Palmidin A_RT2							6.46876	6.491549	6.407014	6.630571	6.72903	6.54228				4.98175	4.508758		5.525887	6.218279	6.687125	6.430698	6.751245	6.920006	Palmidin A_RT2	HMDB:HMDB34038	C 30H 22O 8	510.1	7.11	0
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT3		6.852299	6.867021			7.133158				7.049851					7.202861		6.901879			6.811351				6.909596	3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT3	INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N	C 21H 20O 13S	512.1	5.62	0.96
Simulanoquinoline_RT3	5.14967	6.115911	7.034743	6.122972	6.744216	6.389176	7.413561	6.84974	6.580063	6.762517	6.229976	6.629442	6.549069		6.549391	6.800213	6.546056	6.912359	7.026426	7.015484	7.151962	6.927244	7.008393	6.979139	Simulanoquinoline_RT3	HMDB:HMDB40379	C 37H 34N 2O 7	618.2	12.14	0.16
5Z-octadecenoic acid_RT6						7.967736																			5Z-octadecenoic acid_RT6	INCHIKEY:AQWHMKSIVLSRNY-YPKPFQOOSA-N	C 18H 34O 2	282.3	14.97	0.47
8,13-DiHODE_RT2														7.056957				8.168068							8,13-DiHODE_RT2	INCHIKEY:HIEIDLBUOKMENO-UTLPMFLDSA-N	C 18H 32O 4	312.2	7.7	0.5
Ganoderol A_RT1			7.010428										6.818162	7.171107	7.787111	8.368344	7.092641	7.562421		6.355974					Ganoderol A_RT1	HMDB:HMDB35728	C 30H 46O 2	438.3	11.4	0
4'-Acetoxy-7-hydroxy-6-methoxyisoflavone_RT2	8.779665	8.96427	8.998173	8.801137	8.836039	8.623563	9.010731	9.139971	8.968747	9.184942	8.829498	9.027223	8.679866	8.683413	8.835456	8.826154	9.001349	8.891136	9.052865	9.119328	9.131971	9.133932	9.056234	9.003206	4'-Acetoxy-7-hydroxy-6-methoxyisoflavone_RT2	CASNO:931589-65-0	C 18H 14O 6	326.1	16.03	0
Arg-Lys-Lys_RT8		6.771595	6.945606	5.596124	6.807202		7.360984	7.530643	7.359165	6.955314	6.872764	6.934498			6.472316	6.850557	6.188046	6.40948	7.204392	6.996624	6.878181	6.698878	6.645615	7.084956	Arg-Lys-Lys_RT8	INCHIKEY:BTJVOUQWFXABOI-UHFFFAOYSA-N	C 18H 38N 8O 4	430.3	15.63	0.01
Goshonoside F6	5.919163	5.824555	6.67803	6.888823	6.446466	5.735842	7.264913	7.056142	6.716142				7.051063	7.256443		6.488135		5.716187	6.087373	5.379304	6.473966	6.544215	4.909032	4.726678	Goshonoside F6	HMDB:HMDB38542	C 31H 52O 12	616.3	10.28	0.05
Decaethylene glycol tridecyl ether_RT2	5.672431		5.164473	5.632236			5.606847	6.447385	6.88274				5.649281	5.857		5.262269		5.543958	6.726817	6.351935	6.882405		7.168451	7.193285	Decaethylene glycol tridecyl ether_RT2	CASNO:930-12-1	C 33H 68O 11	640.5	11.02	0.01
MLS000028616-01!ATROPINE METHYL NITRATE_RT3	6.409938	5.899887	5.387931	6.293822		6.083713							6.020767	5.904038	6.725942	6.046005	6.972899	6.249527		4.647985	5.195979				MLS000028616-01!ATROPINE METHYL NITRATE_RT3	INCHIKEY:NEDVJZNVOSNSHF-KUMOIWDRSA-N	C 18H 26N 2O 6	366.2	10.57	0
CerP 39:2_RT2							6.138911	6.571997		5.223109		5.688931	6.479749					5.524597	6.608501	6.370574	6.351841	6.611094	6.449802	6.627856	CerP 39:2_RT2	INCHIKEY:NIVLGDJTRZGGAK-SDBCSRCNSA-N	C 39H 76NO 6P	685.5	16.38	0
Lusitanicoside	6.602341	6.355378	6.604521	6.704872	6.778351	6.585459	5.810099	5.037449	5.586889	5.792239	5.1342	5.273278	6.058099	6.139977	6.354624	5.188877	6.238429	5.787428	4.571081			5.253694	5.554502	4.685482	Lusitanicoside	HMDB:HMDB34120	C 21H 30O 10	442.2	5.81	0
NCGC00380416-01!4,8-dihydroxy-3,7,8-trimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one_RT6		7.029939		8.602645	8.622858	6.979114	7.533221	7.286018	7.276723		7.401917		7.266026	7.049019	7.318758			7.291945	7.520922	7.208698	7.284298		6.886064	7.487768	NCGC00380416-01!4,8-dihydroxy-3,7,8-trimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one_RT6	INCHIKEY:LORTWVPBXJUYJM-UHFFFAOYSA-N	C 11H 14O 5	226.1	10.07	0.04
Arachidonyl carnitine_RT1															6.956827	7.336428									Arachidonyl carnitine_RT1	HMDB:HMDB06455	C 31H 54NO 4	504.4	10.78	0.53
NCGC00347365-02!5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one_RT3							8.540606																		NCGC00347365-02!5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one_RT3	INCHIKEY:WYMMNGQSPNWCIK-UHFFFAOYSA-N	C 19H 20O 4	312.1	23.87	0.47
PI(17:1(9Z)/18:2(9Z,12Z))	5.53475	5.43593	6.648479	5.121069	4.833668					4.366595			6.586811	6.377728	6.481311	5.767111	5.218411	6.180634							PI(17:1(9Z)/18:2(9Z,12Z))	INCHIKEY:VBOQRGOOHMYXBE-PRBLXJMPSA-N	C 44H 79O 13P	846.5	14.32	0
Ethyl 3-(methylthio)butanoate_RT8																	9.103016								Ethyl 3-(methylthio)butanoate_RT8	HMDB:HMDB38084	C 7H 14O 2S	162.1	26.85	0.47
NCGC00179920-02![(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-4-yl] (E)-3-phenylprop-2-enoate_RT2	7.017222	6.633288	6.595984	6.963576	7.090464	6.907498			5.37009	6.468807	4.814821		6.050108	7.112447	7.042877	6.716	6.654117	6.53566					5.642052		NCGC00179920-02![(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-4-yl] (E)-3-phenylprop-2-enoate_RT2	INCHIKEY:OQXBCMJIIDQITC-GJFLDCLTSA-N	C 39H 44O 16	768.3	9.47	0
PS(10:0/10:0)_RT2								6.64394		7.220998		7.857042								4.432712		7.134581		6.545224	PS(10:0/10:0)_RT2	INCHIKEY:LRIPXDCMGANCAE-PKTZIBPZSA-N	C 26H 50NO 10P	567.3	9.62	0.07
Fluazifop_RT2																			8.810199						Fluazifop_RT2	CASNO:69335-91-7	C 15H 12F 3NO 4	327.1	6.06	0.47
PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2													7.169339	6.324244	6.773707										PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	HMDB:HMDB08023	C 46H 78NO 8P	803.5	16.4	0
Isopeonidin 3-arabinoside_RT1	6.313107	6.416298	6.618131	6.149176	6.370042	5.715396				4.698514			5.754459												Isopeonidin 3-arabinoside_RT1	HMDB:HMDB41750	C 21H 21O 10	433.1	5.69	0
MLS001141004-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT1		6.769125	6.855202	6.324285	6.957544	5.477555				7.229767	6.920704	6.995765			6.645531	7.532981	6.433376	6.446651			7.431133	6.814005	6.785795		MLS001141004-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT1	INCHIKEY:VKTKIEBEEYNUSW-PXNSSMCTSA-N	C 23H 36N 4O 3	416.3	15.61	0.19
Dide-O-methylsimmondsin_RT2	5.922686	6.734877	6.637839	6.283341	6.123992	5.955288	6.440346	6.474401	6.673504	6.620143	6.239694	6.265265	6.590339	6.460546	6.363633	6.330617	6.275805	6.560678	6.442507	6.369504	6.68885	6.742416	6.629292	6.460299	Dide-O-methylsimmondsin_RT2	HMDB:HMDB41207	C 14H 21NO 9	347.1	16.16	0.28
MLS001142582-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide	4.726568		6.260451	4.83429	6.133059	6.137605								6.852791	5.825759	5.519381	5.737886				6.639386				MLS001142582-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-ethylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide	INCHIKEY:QHBOBFSAKTUMRH-UIOOFZCWSA-N	C 29H 40N 4O 3	492.3	15.32	0.28
Citronellic acid_RT2									9.087744																Citronellic acid_RT2	HMDB:HMDB35837	C 10H 18O 2	170.1	2.06	0.47
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)_RT2			5.510594		5.517655		5.82308	5.85243	7.545476	4.987957							7.929766		5.798572	6.282346	6.30938	4.945246	5.065736	5.312066	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)_RT2	INCHIKEY:XEVRBOQZSXWGQO-PAUXXPOVSA-N	C 27H 44NO 7P	525.3	12.21	0.11
Leu-Tyr-Lys_RT3	5.976332	5.984972	5.709687				6.21544	6.583054	6.349957	6.198466		6.731411				5.948852	5.124541	5.375485	5.390809	6.27944	6.343967	6.745973	5.855378	6.295036	Leu-Tyr-Lys_RT3	INCHIKEY:BTEMNFBEAAOGBR-UHFFFAOYSA-N	C 21H 34N 4O 5	422.3	16.15	0
NCGC00380259-01!2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	6.48932	6.102449	6.175866		6.362989	5.739751										5.325536	5.466634	4.737567							NCGC00380259-01!2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	INCHIKEY:GQOCHCOFYNMUOJ-UHFFFAOYSA-N	C 39H 48O 18	804.3	9.82	0
Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside_RT5	7.14859	7.481533	7.659095	7.665863		7.934059							7.682027			7.369304			4.817666	3.937361					Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside_RT5	INCHIKEY:WDUYBXKVCQBWDD-CHOIMDSXSA-N	C 29H 34O 18	670.2	8.8	0.03
(9Me,4E,8E,10E-d19:3)sphingosine_RT3	6.683125	7.104609	7.346636	7.061869	5.958367	6.088367	7.613018		7.666632	7.36745	6.754756	7.118155	5.984581	7.126736	7.060254	7.852662	6.728869	6.944119	6.941518	7.093846	7.228137	7.096178	6.875393	8.003496	(9Me,4E,8E,10E-d19:3)sphingosine_RT3	INCHIKEY:YWSMQDAGCQEIIC-SNNCSWOYSA-N	C 19H 35NO 2	309.3	15.73	0.67
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT2																				6.621504			7.338219	7.175293	4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT2	HMDB:HMDB40692	C 15H 16O 7	308.1	6.02	0.02
1alpha,2alpha,25-trihydroxy-19-norvitamin D3 / 1alpha,2alpha,25-trihydroxy-19-norcholecalciferolcholecalciferol							5.351413	4.850249	5.618929	6.276507	5.923851	5.857557								4.949834	5.213981	5.002235	5.164264	6.722558	1alpha,2alpha,25-trihydroxy-19-norvitamin D3 / 1alpha,2alpha,25-trihydroxy-19-norcholecalciferolcholecalciferol	INCHIKEY:CAGYDFRJDSWOLS-YUAOTPKASA-N	C 26H 44O 4	420.3	11.83	0
NCGC00381260-01!N-(9-oxodecyl)acetamide_RT1	6.845119		6.243071		6.48518		5.120663			5.355528		4.885959								6.810046					NCGC00381260-01!N-(9-oxodecyl)acetamide_RT1	INCHIKEY:JRJBWKJICGFLDP-UHFFFAOYSA-N	C 12H 23NO 2	213.2	8.05	0.37
2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin			4.799103				7.245929							5.94575	5.224676		5.240987	5.669424	7.280704				6.761912		2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin	INCHIKEY:NWJBWNIUGNXJGO-UHFFFAOYSA-N	C 13H 16FN 3O 6	329.1	11.94	0.81
Naringerin_RT2	4.292635	5.125844			5.557492								5.063025	4.800664	6.666686	4.925763									Naringerin_RT2	INCHIKEY:LUCQSVLCPJUJRN-YBHSYVBASA-N	C 21H 22O 9	418.1	12.14	0.05
Clavepictine B_RT3								6.700079												5.777761					Clavepictine B_RT3	INCHIKEY:BWYKUGCLFVUKMC-PFAWIIGSSA-N	C 20H 35NO	305.3	15.27	0.51
His-Ile_RT1	7.246955	6.994089	7.040827	6.844714	7.265121	7.250349	4.784265	5.903939	6.379036	7.036025					7.252198	7.506745	7.81963	7.795837	7.333044	7.488811	7.508425	7.137901	6.774429	6.635347	His-Ile_RT1	INCHIKEY:IDXZDKMBEXLFMB-UHFFFAOYSA-N	C 12H 20N 4O 3	268.2	6.44	0.01
NCGC00380635-01![(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate_RT1			8.492449		8.081805		7.452983			7.760218	7.159937	7.402792			8.310021	8.321296							8.056265	8.040697	NCGC00380635-01![(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate_RT1	INCHIKEY:YTRXIFNFFGXRFV-YBYYVXQGSA-N	C 32H 56O 13	648.4	10.56	0.88
Isoorientin 2''-O-gallate_RT3	7.886193			7.696767	7.405622	7.197134	7.25415	6.887211	6.747372	6.754662				7.152614		6.740683	7.523376			7.265004	7.577328				Isoorientin 2''-O-gallate_RT3	INCHIKEY:KSIULUAZHQTOJC-IDQRCACWSA-N	C 28H 24O 15	600.1	13.8	0.26
PI(15:1(9Z)/20:0)_RT1													5.8901						5.860932	4.749478		6.288375	5.429588	6.1443	PI(15:1(9Z)/20:0)_RT1	INCHIKEY:POXRWSDFLGFQDZ-XBVBQUAZSA-N	C 44H 83O 13P	850.6	12.86	0
(-)-Amurensisin_RT1	7.716932	7.596819	7.704571	7.246332	7.155893	7.504234	6.829704	7.155085	7.68542	6.989111	5.996868	6.00169	7.008761	7.761647	7.459666	6.685448	7.760231	7.690159	6.692802	7.662714	7.39037	5.592779	6.623927	6.324087	(-)-Amurensisin_RT1	INCHIKEY:MLLKYCCCVKMSMP-FOIQADDNSA-N	C 22H 16O 10	440.1	1.3	0.01
1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT2							6.796925	7.08362	6.404786	6.087291		6.091763	6.808343	6.395911	5.981829			5.365871	7.243953	7.583648	7.152364	7.385048	7.159873	7.309738	1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT2	INCHIKEY:WUBRNXFHQNMRJJ-PBYKHCMPSA-N	C 45H 78NO 6P	759.6	17.59	0
MLS001146633-01!_RT1	5.264975		4.886887		5.466781	5.386476	6.250641	6.906102	5.956446	5.709723	5.843036	6.212113	5.880556		5.914184	5.382852	5.549973	5.255258	6.297828	6.51973	6.748284	6.054014	6.526974	5.89975	MLS001146633-01!_RT1	INCHIKEY:NLCSAWDCXBHPNW-ISIQUDIPSA-N	C 23H 25N 3O 4S	439.2	7.29	0
N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT9			8.151817	8.17802	8.173634	7.928192		8.222095	8.057236	8.313475	7.954338		8.088415	8.174953	8.202208	8.116261			8.429739		8.386261	8.380898	8.220745	8.14641	N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT9	HMDB:HMDB41142	C 18H 25NO 2	287.2	23.09	0.42
lysoDGTS 10:1_RT5	7.88702	6.277196	6.562975	6.690545		7.08711	6.832325	6.552029	6.666505	6.474208	6.517181	4.86391	7.031314	6.555917	7.066884	6.998425	6.988496	7.407011		6.598947	6.441427	5.005565	5.654306		lysoDGTS 10:1_RT5	INCHIKEY:TZDBGIGFQQYKNY-MDZDMXLPNA-N	C 20H 37NO 6	387.3	10.7	0.09
[8]-Shogaol_RT4	7.858502					6.996697							4.993841						4.18621	6.592313	6.296051	4.101993		5.147882	[8]-Shogaol_RT4	HMDB:HMDB31463	C 17H 24O 3	276.2	10.18	0.44
PE(14:0/20:3(5Z,8Z,11Z))_RT4													7.103639			6.846534					7.908166	8.080982		7.119612	PE(14:0/20:3(5Z,8Z,11Z))_RT4	HMDB:HMDB08836	C 39H 72NO 8P	713.5	15.72	0.34
1-(2-Thienyl)-1-heptanone_RT1			7.355338	7.548543	7.478477	7.634366	7.928537	8.29299	7.64987	7.837127	8.115752	7.485119	8.922205	8.52116	8.771403	7.268766	7.914827	6.499557	8.575393	8.494778	6.761919	8.020215	8.128847	8.362641	1-(2-Thienyl)-1-heptanone_RT1	HMDB:HMDB40241	C 11H 16OS	196.1	2.54	0.01
PA(O-16:0/0:0)_RT2	4.306495		5.475605	5.585868			5.893758	5.642437	5.606066					4.584778		6.488669	6.082355	6.426504	5.576302		5.951705	6.392992	4.62465	6.170945	PA(O-16:0/0:0)_RT2	INCHIKEY:XLVRFPVHQPHXAA-LJQANCHMSA-N	C 19H 41O 6P	396.3	20.84	0.01
NCGC00380998-01![3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate	6.213624		4.832859	6.203156	6.140773									6.34238	6.651497	4.979268	5.955343	4.458902							NCGC00380998-01![3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate	INCHIKEY:AEUAVVIPDJTEFS-YJCYQKNWSA-N	C 38H 56O 23	880.3	9.69	0.09
2-hydroxyethinylestradiol_RT5	6.105656	6.117388	6.085321			6.311654							5.527	6.204072	6.896619		6.571507	6.486937		4.025042				4.687763	2-hydroxyethinylestradiol_RT5	HMDB:HMDB61027	C 20H 24O 3	312.2	17.08	0
Pumilaisoflavone C_RT2							6.113407	5.909368	5.968424	6.459807	6.59373	6.326085							5.625325	5.56586		5.605733	4.593328	5.742198	Pumilaisoflavone C_RT2	INCHIKEY:ZFUYAROWFZXDIQ-UHFFFAOYSA-N	C 27H 30O 7	466.2	10.26	0
MLS001140512-01!(2R)-2-[[(2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]-2-phenylacetic acid_RT1	6.975516	6.851741	6.537186	6.60532	6.028006									6.021049	6.692927										MLS001140512-01!(2R)-2-[[(2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]-2-phenylacetic acid_RT1	INCHIKEY:RJZDRVVVKUSABJ-DYCCLRLQSA-N	C 31H 41N 3O 6	551.3	7.37	0
Maltulose_RT2	5.674273		4.836706	5.390733	5.770527									6.538823	6.314549		4.745359		4.833388			4.926991			Maltulose_RT2	INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N	C 24H 44O 22	684.2	9.57	0.09
Dibutyl disulfide_RT6		7.772721																		7.1185					Dibutyl disulfide_RT6	HMDB:HMDB29569	C 8H 18S 2	178.1	11.45	0.52
MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT3												7.917263													MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT3	INCHIKEY:NLOALSPYZIIXEO-UHFFFAOYSA-N	C 19H 21ClF 3NO 2	387.1	3.49	0.47
(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol_RT3									7.027941																(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin D3 / (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol_RT3	INCHIKEY:SIRRNXQFRZYJRQ-ZYFLEQGCSA-N	C 32H 50O 3	482.4	12.75	0.47
2,3-dinor-PGE1_RT10		8.053421				8.045539		7.490537	7.443775		7.470388			7.499661		7.651711			7.573526			7.383879	7.76458	7.920977	2,3-dinor-PGE1_RT10	INCHIKEY:GTUGBRJEKVKOKQ-LRSAKWJDSA-N	C 18H 30O 5	326.2	10.8	0.77
PG(17:1(9Z)/15:1(9Z))_RT2																			6.853046	4.442723					PG(17:1(9Z)/15:1(9Z))_RT2	INCHIKEY:FHKFOZICTLOGGM-HRMOSXFRSA-N	C 38H 71O 10P	718.5	15.26	0.28
E-10-Hydroxynortriptyline_RT4			6.703938							6.535131				7.087135	7.079056	6.491857		6.913537			6.614636	6.386549			E-10-Hydroxynortriptyline_RT4	HMDB:HMDB13889	C 19H 21NO	279.2	10.21	0.25
Noranhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT2							6.31493	6.634972	5.691929	6.793104	6.732437	6.752978	5.44613						6.618374	6.564126	6.386792	6.784959	6.764125	6.637408	Noranhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT2	INCHIKEY:ZRCODBBSMJOEAY-UQSYPMJCSA-N	C 32H 38O 14	646.2	12.71	0
Cefpirome_RT1							6.058997	6.059446	6.426083	6.594343	7.08144	6.495454							4.569988		5.974091	6.170547	6.268187	7.007683	Cefpirome_RT1	HMDB:HMDB41852	C 22H 22N 6O 5S 2	514.1	5.48	0
Erycristin_RT2	6.40097	6.238318	6.828357		6.488728	5.910729	5.185146	6.425385	6.201386	5.988508						6.699234	6.201749	6.319061	5.16239						Erycristin_RT2	INCHIKEY:OFTVQUQKDYNGED-UHFFFAOYSA-N	C 26H 30O 4	406.2	15.23	0
(+)-exo-5-hydroxycamphor_RT10	8.813982									9.397977	9.096815	9.197136			9.045913										(+)-exo-5-hydroxycamphor_RT10	INCHIKEY:DJQYBVLXBVJHMU-PJKMHFRUSA-N	C 10H 16O 2	168.1	27.09	0
beta-D-Glucosyloxydestruxin B_RT3								4.83213							6.865413					3.945658			5.214766		beta-D-Glucosyloxydestruxin B_RT3	HMDB:HMDB40136	C 36H 61N 5O 13	771.4	11.48	0.64
3,5,8,2'-Tetrahydroxy-7-methoxyflavone 8-acetate_RT3		6.258162						7.13773			5.463352						6.309256				6.920919			6.608503	3,5,8,2'-Tetrahydroxy-7-methoxyflavone 8-acetate_RT3	INCHIKEY:SANAXJKBUXIFPH-UHFFFAOYSA-N	C 18H 14O 8	358.1	5.27	0.88
Aquifoliunine EII_RT2								7.703392		7.286052	7.232742	7.210047		6.776706	6.929978				7.278805		7.29671		6.942614	7.343412	Aquifoliunine EII_RT2	HMDB:HMDB32859	C 34H 43NO 16	721.3	11.45	0.11
6-methyl-dodecanedioic acid_RT4		5.300767	6.249145	5.467593				6.70386	7.661349	7.431068		6.252153	6.399504		7.430238	5.245464	6.892637	7.189912	7.519167	7.469007	7.710912		7.726841	7.403752	6-methyl-dodecanedioic acid_RT4	INCHIKEY:UKNHHXHMIJAHJZ-UHFFFAOYSA-N	C 13H 24O 4	244.2	13.46	0.25
2-Ethyl-p-xylene_RT9						8.273724					8.249811	8.359915													2-Ethyl-p-xylene_RT9	HMDB:HMDB59890	C 10H 14	134.1	27.05	0.08
1-(2-Chlorophenyl)piperazine_RT9												7.91783													1-(2-Chlorophenyl)piperazine_RT9	CASNO:39512-50-0	C 10H 13ClN 2	196.1	7.31	0.47
3-Hydroxy-10'-apo-b,y-carotenal_RT6	6.767028	6.969663	6.751955	6.185304	5.313299	6.006667		7.222122		7.401802	6.551002		6.615744		6.482154	7.262044	6.71479	6.452813	7.062073		7.213171	7.580646		7.00126	3-Hydroxy-10'-apo-b,y-carotenal_RT6	HMDB:HMDB39019	C 27H 36O 2	392.3	16.2	0.79
Genipinic acid_RT4			6.215636	5.176028	6.234106		6.600123	6.6405	6.452454	6.491181	6.32057	6.588586	6.078279				5.877239	5.764252	6.49566	6.552246	6.497394	6.682065	6.564819	6.622279	Genipinic acid_RT4	HMDB:HMDB38126	C 11H 14O 6	242.1	8.89	0
1-Propenyl 1-(1-propenylthio)propyl disulfide_RT2	7.394256	7.431832	6.931713	7.54918	7.555477	6.965039	4.801856		6.946414	6.767563						7.67562	7.432865	6.81438			6.558294				1-Propenyl 1-(1-propenylthio)propyl disulfide_RT2	HMDB:HMDB38967	C 9H 16S 3	220	4.07	0
MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT4																								8.309211	MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT4	INCHIKEY:NLOALSPYZIIXEO-UHFFFAOYSA-N	C 19H 21ClF 3NO 2	387.1	24.48	0.47
Sambicyanin_RT3			7.496208		7.468884					6.963678	6.335276	6.656113	7.177729	7.071101							6.664876				Sambicyanin_RT3	INCHIKEY:ZPPQIOUITZSYAO-UFNWOZQISA-O	C 26H 29O 15	581.2	7.81	0.43
PC(O-12:0/O-12:0)_RT4	6.78424	6.968586	6.994441	6.822401	7.103306	6.716093	6.781493	6.289074	6.436302	6.078972			6.966123	6.911605	6.867629	6.724177	6.801447	6.878921	6.994878	6.533286	7.03354	7.751521	6.734816	6.473521	PC(O-12:0/O-12:0)_RT4	INCHIKEY:MIOIPSRFEJKMJG-JGCGQSQUSA-N	C 32H 68NO 6P	593.5	20.8	0
lysoDGTS 26:3_RT6							6.910319	6.290056									6.219942		6.594848	7.147389	6.984154	7.293017	7.655217	6.977046	lysoDGTS 26:3_RT6	INCHIKEY:SCJJRAHSLNTFIO-YHTMAJSVNA-N	C 36H 65NO 6	607.5	15.56	0
Carvyl propionate_RT5	8.24405	8.273		8.263725	8.292212		8.340071	8.388842	8.243952	8.414035	8.150671	8.216648		8.229931		8.25857	8.414055	8.422229	8.497538	8.519762	8.514606	8.483065	8.361498	8.290606	Carvyl propionate_RT5	HMDB:HMDB38047	C 13H 20O 2	208.1	24.31	0.02
Dioctyl hexanedioate_RT9					5.059609		5.849524	6.08293		5.626774		5.139712	5.890378					5.278037	6.023692	6.227747	5.214725	6.360959	5.783428	6.194497	Dioctyl hexanedioate_RT9	HMDB:HMDB41619	C 22H 42O 4	370.3	12.35	0.02
.beta.-Chloro-D-alanine			6.197193		6.639283		6.827507	6.816439		6.66429		6.384747	7.009593					4.938834	6.722123	7.039045	5.670018	6.944578	7.148541	6.837697	.beta.-Chloro-D-alanine	CASNO:39217-38-4	C 3H 6ClNO 2	123	18.59	0.16
Diphenyl disulfide_RT6	8.429773	8.166984	8.235676	8.072832	8.300014		7.68257		7.74406	7.747354		7.316247		7.981037	7.715246	8.885457		8.477863	7.391959	7.776843		7.78896		7.232409	Diphenyl disulfide_RT6	HMDB:HMDB31823	C 12H 10S 2	218	13.49	0.34
PS(O-18:0/20:3(8Z,11Z,14Z))_RT1							7.243214																		PS(O-18:0/20:3(8Z,11Z,14Z))_RT1	INCHIKEY:DNWVKXCEBAHYHS-FBIIYQLASA-N	C 44H 82NO 9P	799.6	15.23	0.47
5-Aminopentanamide_RT9	4.931054					5.204885	5.874471		6.936281	6.997561	5.479877			5.092812	5.699053			5.017441			5.778749		6.848009	6.81913	5-Aminopentanamide_RT9	HMDB:HMDB12176	C 5H 12N 2O	116.1	15.81	0.31
PC(4:0/4:0)_RT2	7.712296	7.717285	8.060743	7.785404	7.802188	7.841272	7.589443	7.723737	7.354488	7.498571	7.50956	7.604742	7.736998	7.762255	8.109043	7.459678	7.560385	7.657497	7.518818	7.635934	7.573848	7.338152	7.521685	7.412138	PC(4:0/4:0)_RT2	INCHIKEY:QIJYAMAPPUXBSC-CQSZACIVSA-N	C 16H 32NO 8P	397.2	6.86	0.01
Dendroamide A_RT2																								6.762529	Dendroamide A_RT2	INCHIKEY:MDIRDFOZMJDCMK-UHFFFAOYSA-N	C 21H 24N 6O 4S 2	488.1	11.21	0.47
Lippioside I							6.903785	7.347208	6.866351	7.087432	7.165329	7.314822							7.13603	7.000062	6.503699	7.109857	6.977822	7.158034	Lippioside I	HMDB:HMDB34265	C 25H 30O 13	538.2	14.07	0
Atherosperminine_RT2						7.471576	7.566341		7.796567		7.360579	7.031095		5.941137	7.467469	7.682262		7.662554			7.786486				Atherosperminine_RT2	HMDB:HMDB30304	C 20H 23NO 2	309.2	15.79	0.51
S-aminomethyldihydrolipoamide_RT3	6.22269	6.694566	4.790011	6.611574	5.694044	6.532781	6.319952	5.670223	5.962184	6.857064		6.419807	5.988792	6.549098	6.774304	5.61509	6.93429	6.841255	7.121176	6.579813	6.152119	4.609628		6.140984	S-aminomethyldihydrolipoamide_RT3	HMDB:HMDB06239	C 9H 20N 2OS 2	236.1	10.67	0.35
MLS000876956-01!_RT2	5.5538		5.361859		5.08788		6.682655										6.077592		6.211742			6.106901	6.682521	6.599777	MLS000876956-01!_RT2	INCHIKEY:GCIKKGSNXSCKCP-UHFFFAOYSA-N	C 24H 35NO 4	401.3	16.4	0.05
Pinocembrin 7-O-neohesperidoside 3'''-O-acetate_RT3		7.44934					7.239616	7.399238	7.377611	7.899419				7.49811				7.273124	7.760923	7.311448	7.184221			7.415956	Pinocembrin 7-O-neohesperidoside 3'''-O-acetate_RT3	INCHIKEY:WNCCOUHWSQKGPO-UHFFFAOYSA-N	C 29H 34O 14	606.2	10.22	0.52
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid_RT4							7.189892	6.804745																	5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid_RT4	HMDB:HMDB30993	C 14H 24O 4	256.2	17.52	0.04
Trp-Gly-Lys_RT1	6.949247	6.899512		6.814301	6.964725	6.785224	4.940113	5.458932		4.944235		4.892447	6.746819	5.878998	7.19676	5.288213	5.97463	6.585904	5.033738	5.708748	4.988453	4.974882	5.628933	5.58912	Trp-Gly-Lys_RT1	INCHIKEY:WLBZWXXGSOLJBA-UHFFFAOYSA-N	C 19H 27N 5O 4	389.2	7.34	0.01
Diethylene glycol dodecyl ether sulfate_RT3	6.853795	8.046584	7.994732	6.976123			7.977647	7.518771	7.223456	7.375941	7.463227	7.377415				7.1707	6.713233		7.651401	7.40296	7.149668	7.788895	5.187644	5.968068	Diethylene glycol dodecyl ether sulfate_RT3	CASNO:7577-59-5	C 16H 34O 6S	354.2	16.14	0
Ser-Met_RT1								6.450708					7.334574		5.220429				7.106366	7.063618			4.603422	5.631652	Ser-Met_RT1	INCHIKEY:PBUXMVYWOSKHMF-UHFFFAOYSA-N	C 8H 16N 2O 4S	236.1	2.61	0.17
19R-hydroxy-PGA2_RT4	8.682182	7.931543	7.892177	9.118274	7.522132	7.532995	7.358029	7.452677	7.795277	7.298504		6.668454	7.794109	7.806213	7.337073		8.637344	7.458137	6.474021	7.44985	8.021794	6.828571	6.832852	7.456952	19R-hydroxy-PGA2_RT4	INCHIKEY:RXYQCXVUMLSFHM-HCLDBPGNSA-N	C 20H 30O 5	350.2	11.33	0.23
PA(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))_RT2					5.497379		6.885798	6.84481	6.56443	6.735339	5.81349	6.681055	6.297378						7.391839	6.894675	6.784488	7.128631	6.513289	6.80083	PA(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))_RT2	INCHIKEY:IPFWNJRZFJOXDB-FNZXMQEBSA-N	C 39H 65O 8P	692.4	13.98	0
His-Leu-Leu-Val-Phe-OMe	5.281048	6.603428	7.353986	6.140615	6.594957	6.577466							6.534625	6.913402	6.204177	5.726836	6.077944								His-Leu-Leu-Val-Phe-OMe	CASNO:91425-30-8	C 33H 51N 7O 6	641.4	13.18	0
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene													5.998096	6.361799	6.319239										5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene	HMDB:HMDB33269	C 12H 9ClOS 2	268	1.55	0
PG(O-16:0/0:0)		5.783462	5.96847	5.856176	6.15813		5.986277	6.318702	6.291156	6.847338	6.244781	7.239351	5.683545		4.948355	6.010518	5.541213	5.705461	6.478966	6.108225	6.327906	5.266683	5.823387	6.359598	PG(O-16:0/0:0)	INCHIKEY:NSJPSUNAUBAKMH-FCHUYYIVSA-N	C 22H 47O 8P	470.3	11.58	0.02
NCGC00380197-01!2-[[2-(1,3-dicarboxypropyl)-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-4-yl]amino]pentanedioic acid			5.442275				6.037108	6.490878	5.021869	6.5824	6.491416		4.995786						4.858369	5.950751	6.305292	6.084021	6.052557	6.374122	NCGC00380197-01!2-[[2-(1,3-dicarboxypropyl)-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-4-yl]amino]pentanedioic acid	INCHIKEY:QBDBVPLPOMHRPN-DWRCERIWSA-N	C 33H 44N 2O 11	644.3	9.21	0.01
NCGC00384548-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	6.728249	6.810658	6.772487	6.691908	6.829043	6.577846								5.317238	6.25262	6.702543	6.704701	6.467847	6.186319	5.888174	4.48571				NCGC00384548-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	INCHIKEY:QACRJXSXSVUOFZ-HINKZNOMSA-N	C 28H 28O 11	540.2	11.41	0
Phylloquinol_RT6	6.981722	7.031439	7.464916				7.308	7.260292										7.556015							Phylloquinol_RT6	HMDB:HMDB60502	C 31H 48O 2	452.4	16.29	0.08
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol_RT2							5.571921	5.661697	6.134873	6.188087	5.777821	5.497386							6.53457	6.091916	6.345439	6.462032	5.86354	5.975902	(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol_RT2	HMDB:HMDB38911	C 13H 12O 4	232.1	11.91	0
Ethyl 4-decenoate_RT13																	9.277023								Ethyl 4-decenoate_RT13	HMDB:HMDB39220	C 12H 22O 2	198.2	28.11	0.47
Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]																	5.966406		5.795218	6.424533			6.962449		Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	HMDB:HMDB39906	C 39H 38O 22	858.2	10.52	0.47
MLS001140685-01!(2S)-2-[[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid		6.673684		6.549676			5.65471	6.31653	5.947145	6.561137	6.448953	6.478172	6.16914				6.211504	5.993621	6.221478		5.46555	6.015872	6.23941	6.315891	MLS001140685-01!(2S)-2-[[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid	INCHIKEY:LPAWUNOBPQSNHN-GSDHBNRESA-N	C 31H 32N 4O 6	556.2	8.07	0.4
PE 24:1	6.598887		6.516425	7.039238		7.290131			7.722395															7.736015	PE 24:1	INCHIKEY:PUEOKFZZUZMLAP-DHQVTHJLNA-N	C 29H 56NO 8P	577.4	13.41	0.49
PA(21:0/17:1(9Z))_RT3		7.236475			7.444227		7.853987	8.232046	7.914851	7.714349	7.517247			7.887146						7.785115		7.658772	7.672568		PA(21:0/17:1(9Z))_RT3	INCHIKEY:POORCYHYMQLQPD-MGIDVFSBSA-N	C 41H 79O 8P	730.6	15.58	0.06
Anaxagoreine_RT4	6.333503	5.937118	5.800467	5.798447	5.567584	6.358953	6.467637	6.428742	6.509615	6.587782	6.735208	6.542161		4.217317	4.547588	5.449483	6.593153	6.234179	6.387451	6.4182	6.355415	7.689152	6.427757	6.356506	Anaxagoreine_RT4	HMDB:HMDB34669	C 17H 17NO 3	283.1	20.61	0
3-(3,4-Methylenedioxyphenyl)propenal_RT2				9.147158																					3-(3,4-Methylenedioxyphenyl)propenal_RT2	HMDB:HMDB33813	C 10H 8O 3	176	5.45	0.47
Camelledionol_RT3	6.921909	7.032032			6.251475	6.759607									6.742617	7.055856		6.79037							Camelledionol_RT3	HMDB:HMDB35730	C 29H 44O 3	440.3	15.31	0.12
Amylopectin	6.41607	5.446777	6.072966	6.605971	6.7213	5.584083							6.095718	6.324014	6.634884	5.804194	6.025084	6.150518							Amylopectin	HMDB:HMDB03255	C 30H 52O 26	828.3	9.52	0
Phosphatidylinositol lyso 18:1_RT1						8.763424		8.95675		9.100048	8.664675	8.926655		8.940038							8.856424		8.784146		Phosphatidylinositol lyso 18:1_RT1	INCHIKEY:OVHGUPNHWUHPOM-DBFVMBBUSA-N	C 27H 51O 12P	598.3	9.23	0.27
9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one_RT7								6.453246																	9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one_RT7	HMDB:HMDB40954	C 21H 32O 4	348.2	14.44	0.47
Trp(Dioxidation)-His_RT2	6.774744	6.835565	6.646432	6.734793	8.241019										8.142231	7.190132	7.289308	7.247376		6.232905					Trp(Dioxidation)-His_RT2	INCHIKEY:WUZJXAGMTLVPKL-UHFFFAOYSA-N	C 17H 19N 5O 5	373.1	7.41	0.08
MLS002154128-01!Pivmecillinam hydrochloride32887-03-9_RT4	6.332056	6.653714	5.990824	6.23566	5.576019			5.034093						6.130176	6.169854	5.765065	6.46496	6.480085	6.082049	3.956367	4.453313	4.597604	4.610652		MLS002154128-01!Pivmecillinam hydrochloride32887-03-9_RT4	INCHIKEY:UHPXMYLONAGUPC-WKLLBTDKSA-N	C 21H 34ClN 3O 5S	475.2	21.11	0.02
2-Phenyl-4-pentenal_RT1																							9.495712		2-Phenyl-4-pentenal_RT1	HMDB:HMDB35207	C 11H 12O	160.1	0.2	0.47
NCGC00160199-01!PRECOCENE II_RT6	7.369724	7.482604	7.577405	7.165786	7.449635		6.842159				7.400061				7.532962	7.531551			7.681043					7.084714	NCGC00160199-01!PRECOCENE II_RT6	INCHIKEY:PTIDGSWTMLSGAH-UHFFFAOYSA-N	C 13H 16O 3	220.1	14.77	0.51
Oleoylcarnitine	4.332358				4.771658		6.778574	7.090804	6.650554	5.422782							4.394318		7.368916		7.189676				Oleoylcarnitine	HMDB:HMDB05065	C 25H 47NO 4	425.4	13.72	0
ent-kaur-16-en-19-al_RT2	6.38133	6.493322	6.577409	6.544389	4.797266	5.872704	6.867869		6.602917		6.754131	6.8428	5.818128		6.582656	6.769822	6.6789	6.279239				6.426461		6.561617	ent-kaur-16-en-19-al_RT2	INCHIKEY:JCAVDWHQNFTFBW-LHYCJURKSA-N	C 20H 30O	286.2	10.47	0.25
Dichlorodifluoromethane													5.851694	5.385931					4.978965	6.311143	6.578454		6.073026	6.398704	Dichlorodifluoromethane	HMDB:HMDB29570	CCl 2F 2	119.9	1.42	0.02
O-Methylpongamol_RT3			7.624166	7.570654		7.652007		7.583445			7.171556	7.38035		7.690148	7.402161		7.389292	7.29504					7.465028		O-Methylpongamol_RT3	INCHIKEY:AZSIHEYWWIVBPP-PDGQHHTCSA-N	C 19H 16O 4	308.1	9.86	0.77
Avenanthramide C								5.0944		4.974513	6.338603	5.485585		5.023408				4.404254	6.451358	5.729476	5.551112	5.870468	6.607669	6.059841	Avenanthramide C	HMDB:HMDB38576	C 16H 13NO 6	315.1	1.18	0
PS(20:3(8Z,11Z,14Z)/0:0)_RT3								5.546853		5.317983						5.325326	7.409115	6.748035			5.702076		4.899881		PS(20:3(8Z,11Z,14Z)/0:0)_RT3	INCHIKEY:FTZJCZOBXWCRPG-YLXGIGILSA-N	C 26H 46NO 9P	547.3	12.21	0
N-(1-Deoxy-1-fructosyl)tyrosine_RT3							5.52805	7.467477	5.139224	5.026706				5.940496						6.409927	7.369179		6.646979		N-(1-Deoxy-1-fructosyl)tyrosine_RT3	HMDB:HMDB37845	C 15H 21NO 8	343.1	6.34	0.18
PE(12:0/13:0)_RT1							7.114746	7.819994	6.3799				6.281665						6.076049	7.033485	7.148569	6.06268	6.642283		PE(12:0/13:0)_RT1	INCHIKEY:PGDKJXWZRREZOX-MUUNZHRXSA-N	C 30H 60NO 8P	593.4	12.46	0
lysoDGTS 22:4_RT2																							6.644398		lysoDGTS 22:4_RT2	INCHIKEY:SCGJFBYWZKPBIF-CGRWFSSPNA-N	C 32H 55NO 6	549.4	12.9	0.47
Ambiguine_E_isonitrile_RT2	5.948825	5.813242	6.004776	5.124206	6.450169	4.887073	6.05244	6.634831	6.185989	6.504061	6.892289	6.771031	6.050692	6.03255	6.144742	5.967182	6.481703	6.319437	6.224618	5.931122	6.68783	6.702827	6.527414	6.597476	Ambiguine_E_isonitrile_RT2	INCHIKEY:LYCKQMCCONKVPQ-CXGOSFSJSA-N	C 26H 29ClN 2O 2	436.2	13.48	0.02
Rosuvastatin_RT3								7.70151				7.546487			7.084341								7.511778	7.413711	Rosuvastatin_RT3	HMDB:HMDB15230	C 22H 28FN 3O 6S	481.2	7.11	0.39
Citronellic acid_RT1		9.100555			9.124774									9.483449		9.077894			9.356553	9.407539	9.409788				Citronellic acid_RT1	HMDB:HMDB35837	C 10H 18O 2	170.1	0.26	0.01
Amaranth_RT1		5.089954			5.874687		7.388492	6.512581	7.205507	7.554488	6.605085	7.518792		4.738009	6.704386					5.283541	5.653432	7.149762	5.039019	6.567873	Amaranth_RT1	HMDB:HMDB32885	C 20H 14N 2O 10S 3	538	1.41	0
Kurilensoside F	5.036812	6.152843	6.438042	4.818973	5.246697		6.27239	6.433439	6.355254	6.288116	6.449966	6.243754	6.553928	5.752746	6.290928	5.048397	5.108985	4.995788	6.371003	6.955574	6.711753	6.420306	6.778378	6.560842	Kurilensoside F	INCHIKEY:SFKLBZDYZMNXCK-OHVRGURYSA-N	C 33H 58O 11	630.4	16.11	0
N-palmitoyl-phosphoethanolamine_RT1	7.143311	7.417551	6.882313	6.886505		7.357028	5.936825	6.783704	7.302394	6.528596		6.927746	7.25008	7.730286	7.488375	7.101245	7.54466	7.457732	7.311274	7.281533	6.946723	6.582261	7.092825	5.330779	N-palmitoyl-phosphoethanolamine_RT1	HMDB:HMDB59630	C 18H 38NO 5P	379.2	7.52	0.22
PA(15:0/0:0)_RT2								7.051062					7.263439	7.303121	7.11207										PA(15:0/0:0)_RT2	INCHIKEY:RZDCKQARKXMIQI-QGZVFWFLSA-N	C 18H 37O 7P	396.2	15.13	0
O-Methylsomniferine_RT3																		7.481072			5.809569				O-Methylsomniferine_RT3	HMDB:HMDB38586	C 37H 38N 2O 7	622.3	17.19	0.49
Aquifoliunine EII_RT3	4.306116				5.320385	5.178348	7.5502		7.307163		7.304853	7.234523	5.361069	6.229851		6.287416	5.607762	6.376428	7.230035	7.370342	7.286062	7.884448	7.132852		Aquifoliunine EII_RT3	HMDB:HMDB32859	C 34H 43NO 16	721.3	11.47	0.16
Pefloxacin N-oxide	7.576366	7.431848	7.847208	7.531853	7.568845	7.313763	6.941844	6.964426	6.749125	7.365284	7.021998	6.84109	7.525844	7.469251	7.748315	7.023522	7.171938	6.932872	7.347829	7.050519	6.955646	6.391908	6.621404	6.66581	Pefloxacin N-oxide	HMDB:HMDB60613	C 17H 20FN 3O 4	349.1	6.22	0
O-decanoyl-R-carnitine_RT5	6.489937	7.207826	7.014549	6.321764		5.388645	6.982336	6.914432	7.407626	7.308669		6.955031		4.24129	5.553749	6.739828			6.838511	6.841786	6.756716	6.597651	6.800308	6.435295	O-decanoyl-R-carnitine_RT5	INCHIKEY:LZOSYCMHQXPBFU-OAHLLOKOSA-N	C 17H 33NO 4	315.2	16.13	0.04
a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose_RT1	5.828203	5.337358	4.808056	5.285887	5.269379			4.521459						6.076244	5.711068	4.626994	6.353944	5.313824	6.184547	5.28785	4.841	5.209186			a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose_RT1	HMDB:HMDB41222	C 17H 30O 14	458.2	8.86	0.12
Phe-Val-Lys_RT1	6.151327	6.158984	6.445721	6.124037	6.385638	6.348184							6.237646	6.408166	6.798625	5.513003	5.946277	6.089125							Phe-Val-Lys_RT1	INCHIKEY:RGMLUHANLDVMPB-UHFFFAOYSA-N	C 20H 32N 4O 4	392.2	8.06	0
LTB4 ethanol amide_RT2											7.056561	7.204278				7.942889						7.632576			LTB4 ethanol amide_RT2	INCHIKEY:DQLVVNIINUTUIU-XLFGVTECSA-N	C 22H 37NO 4	379.3	16.41	0.56
NCGC00380141-01![3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate_RT1							6.491668		5.833714		6.80085	6.633573											6.107167		NCGC00380141-01![3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate_RT1	INCHIKEY:LFAZJMJJLQUOPK-UHFFFAOYSA-N	C 22H 34O 12	490.2	8.13	0.06
NCGC00380378-01![(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate			5.442084				6.552802	6.734271	6.596359	6.579505	6.180011	6.49677			5.366114	4.680881	4.293177	4.759442	6.941001	6.577754	6.810138	6.700397	6.437751	6.393503	NCGC00380378-01![(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate	INCHIKEY:QYCCCSUFDHWKRW-GAXZBFRSSA-N	C 34H 60O 14	692.4	13.98	0
Sativic acid_RT3	6.199347	6.450549	6.546671				6.032264							5.906297	6.177486	5.621469	5.961936	6.228699	5.720645	6.505624	5.639865	6.238595	5.833309		Sativic acid_RT3	INCHIKEY:VJOGZGLNDROOFS-UHFFFAOYSA-N	C 18H 36O 6	348.3	11.94	0.02
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]_RT1	8.453025	8.315412	8.64533	8.434763	8.678165	8.415446	6.753929	6.767563	7.016519	7.022506	5.836675	6.172861	8.81219	8.406516	8.363032	8.544015	7.999403	7.613372	6.646452	7.348104	6.918444	6.480611	7.403926	6.308939	(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]_RT1	HMDB:HMDB40846	C 33H 56O 14	676.4	11.9	0
Asn-Asp-Lys_RT2										6.398633															Asn-Asp-Lys_RT2	INCHIKEY:QISZHYWZHJRDAO-UHFFFAOYSA-N	C 14H 25N 5O 7	375.2	11.35	0.47
beta-tocotrienol_RT1	6.760856	6.039607	6.075853	6.315042	5.61446	5.703343	5.730593	4.881411	6.814667	5.234074				7.211461	7.013221	7.055277	6.862525		5.070396		4.434744	6.401506			beta-tocotrienol_RT1	INCHIKEY:FGYKUFVNYVMTAM-WAZJVIJMSA-N	C 28H 42O 2	410.3	10.73	0.27
N-(2,6-Diisopropylphenyl)tetradecyl-1,1,2,2-d4-thioacetamide_RT2								6.698179		6.764102		6.408287			5.855389			6.534477	6.396199						N-(2,6-Diisopropylphenyl)tetradecyl-1,1,2,2-d4-thioacetamide_RT2	INCHIKEY:KRMKZDOWCOBWNU-RUFBJWNSSA-N	C 28H 49NOS	451.4	15.84	0.45
PA(18:2(9Z,12Z)/0:0)_RT2							6.486784	5.917997	6.44606	5.66934		5.504281				6.215108			5.863308		5.502759	6.56342	6.008544		PA(18:2(9Z,12Z)/0:0)_RT2	INCHIKEY:ZQTAMPRZFOOEEP-KKFOGOCZSA-N	C 21H 39O 7P	434.2	11.53	0.02
PE(13:0/12:0)_RT2			6.279263	6.405571	6.126042		8.022939	8.969094	7.588682	8.032869	7.663785	7.625023	7.815501	7.693617	8.051652	4.660685	5.905373		7.66584	8.510076	8.727215	7.308568	7.468831	7.569643	PE(13:0/12:0)_RT2	INCHIKEY:SJAHVXJYIFHZIZ-MUUNZHRXSA-N	C 30H 60NO 8P	593.4	14	0
Pimelylcarnitine_RT3							5.616906	5.826974	4.816119	6.477833	6.390471	6.590196				6.33216							6.635435	6.430621	Pimelylcarnitine_RT3	HMDB:HMDB13328	C 14H 25NO 6	303.2	12.52	0
Yucalexin A16_RT4											7.22143			7.092833				7.005271							Yucalexin A16_RT4	HMDB:HMDB36775	C 20H 30O 2	302.2	14.46	0.65
MLS002154187-01!Benoxinate hydrochloride5987-82-6	5.136875				5.058525		6.894844	7.018343		7.139955		5.566844							7.286496	7.058872	7.242759	7.29488	4.602275	4.608437	MLS002154187-01!Benoxinate hydrochloride5987-82-6	INCHIKEY:PRGUDWLMFLCODA-UHFFFAOYSA-N	C 17H 29ClN 2O 3	344.2	16.02	0.02
PS(22:4(7Z,10Z,13Z,16Z)/0:0)_RT3	8.533032	8.541016	8.757336	8.397741	8.542963	8.684252	7.349016	7.462435	7.473893	7.034863		7.471201	8.00281	8.242788	7.938187	8.548635	8.392876	8.28498	7.62043	7.122068	7.233863		7.610126	6.67499	PS(22:4(7Z,10Z,13Z,16Z)/0:0)_RT3	INCHIKEY:JTHCCKGEGXLBGO-BIVCQWAISA-N	C 28H 48NO 9P	573.3	10.82	0
N-Acetyl-S-geranylgeranyl-L-cysteine_RT2	4.872292	5.373011	5.855454	5.516173	6.289915	5.387781				5.171039		5.130464	6.489987	6.725076	6.320752	6.260535	6.470399	6.290037	4.838765	4.605808		6.195426	4.577265		N-Acetyl-S-geranylgeranyl-L-cysteine_RT2	CASNO:139332-94-8	C 25H 41NO 3S	435.3	8.61	0
N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine																		6.616239	6.697908	7.18798	6.738222				N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine	CASNO:3786-08-1	C 20H 20I 2N 2O 5	621.9	1.49	0
Phyllanthusol A_RT3	6.93477	6.661739	6.976539	6.9673	6.511331	6.634354								6.395602	6.563691	6.518708	6.516289	4.961385					5.612178		Phyllanthusol A_RT3	HMDB:HMDB35942	C 35H 49NO 19	787.3	10.73	0
euphodendroidin P	6.672881	6.619915	6.463941	6.421586	6.095511	6.371635	6.626829	6.541724	6.703215	6.778093	7.140292	6.89421	6.188408	6.059756	6.602528		6.106783	6.544499	6.52088	6.554232	6.51384	6.621247	6.527496	6.72447	euphodendroidin P	INCHIKEY:PLOQCCJPPQJNFO-ZEYMWQEISA-N	C 39H 45NO 13	735.3	8.91	0
Marmeline_RT3	7.61652	7.461591	7.631742	7.32564	7.497323	7.932874	4.959983	6.241309	6.921133	7.113459			5.535661		7.517572	7.864828	8.742888		7.007165	6.713109	7.651387	6.827805		6.396488	Marmeline_RT3	HMDB:HMDB30192	C 22H 25NO 3	351.2	14.45	0.25
2,5-dimethyl-2-heptadecenoic acid_RT5	7.362622	7.319615	7.34421	7.115326	6.941698	6.93914	7.293121	7.498544	7.336488	7.452493	6.83526	7.260068	7.268511	7.44087	7.410351	7.240025	7.383202		7.357635	7.493123	7.403394	7.424498	7.454404	7.201295	2,5-dimethyl-2-heptadecenoic acid_RT5	INCHIKEY:LSSLOHSHEPXVOI-FBMGVBCBSA-N	C 19H 36O 2	296.3	17.42	0.17
2-Heptylfuran_RT6		8.373416	8.408155		8.443695										8.357434										2-Heptylfuran_RT6	HMDB:HMDB36190	C 11H 18O	166.1	22.64	0.24
1-Isothiocyanato-7-(methylsulfinyl)heptane_RT1	7.060537	6.896964	6.951758	6.852854	7.154264	6.939415	6.431654	6.530767	6.368309	6.677433	6.348062	6.311923	6.735823	6.88025	6.805338	6.963847	8.367304	7.079023	6.760108	6.625563	6.452653	6.680986	6.348154	6.018384	1-Isothiocyanato-7-(methylsulfinyl)heptane_RT1	HMDB:HMDB38441	C 9H 17NOS 2	219.1	0.97	0.01
N-Acetyl-D-glucosaminyldiphosphodolichol_RT5							5.908052	6.219067	6.053639	6.069647	6.816535	6.855189							6.416598	6.271217	6.082074	6.70587	6.534845	6.522275	N-Acetyl-D-glucosaminyldiphosphodolichol_RT5	HMDB:HMDB01445	C 23H 43NO 12P 2	587.2	11.04	0
PA(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))							6.902232	7.144619	6.665865	6.591766	6.176586	6.673241	6.192771		4.918974				7.067556	6.665018	6.634529	6.707596	6.406626	6.8084	PA(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	INCHIKEY:AUQJMTAYSKRMCC-FRGLPGJGSA-N	C 40H 67O 8P	706.5	14.41	0
MLS002153171-01!Sulindac sulfone59864-04-9_RT7			6.506442				5.536656			6.615255					4.586096					5.810688		5.826807			MLS002153171-01!Sulindac sulfone59864-04-9_RT7	INCHIKEY:MVGSNCBCUWPVDA-RQZCQDPDSA-N	C 20H 17FO 4S	372.1	17.48	0.87
Smenospongidine_RT2	5.551287	6.899157	6.675255	4.870359			5.289007	5.21976		5.472282	6.40328	6.82607		5.467179	5.165693	5.390687	6.128555	4.785817	7.054344	6.808875	6.700346				Smenospongidine_RT2	INCHIKEY:CVUGQYANPDQHFV-JEDUBMGFSA-N	C 29H 37NO 3	447.3	15.88	0
DL-9-hydroxy stearic acid_RT4								7.393406												5.065157	5.316311				DL-9-hydroxy stearic acid_RT4	INCHIKEY:RKHXDCVAPIMDMG-UHFFFAOYSA-N	C 18H 36O 3	300.3	13.71	0.48
8-Acetylegelolide_RT1							7.164229	6.936796	7.0814	6.958782		6.437789	8.2618	7.799285	8.18024	7.84403			7.582129	6.911343	7.103116	7.379388	6.64173		8-Acetylegelolide_RT1	HMDB:HMDB37772	C 16H 20O 6	308.1	1.13	0
His-Cys_RT2	7.088604	7.364406	7.124524	6.849518	7.651256	6.843301	7.794542	7.214428	7.815085	7.312932	6.36547	6.954398	7.14015	6.767553	7.449188	7.486843	6.136806	6.327187	7.76322	6.814707	6.926643	7.228641	6.729682	5.807959	His-Cys_RT2	INCHIKEY:MAJYPBAJPNUFPV-UHFFFAOYSA-N	C 9H 14N 4O 3S	258.1	1.23	0.32
NCGC00160255-01!CONVOLICINE	6.133509	5.852499	6.120228	6.650458	5.907421	5.691948			4.844395	5.590074			5.859095	6.562941	5.750767	5.647323	5.489952								NCGC00160255-01!CONVOLICINE	INCHIKEY:HZEOENYXYFFKIU-WLYUNCDWSA-N	C 18H 23NO 5	333.2	10.88	0
Fosamprenavir_RT3							6.606627		6.8703	6.929121										6.897781	6.644269	7.122876			Fosamprenavir_RT3	HMDB:HMDB15416	C 25H 36N 3O 9PS	585.2	14.3	0.47
(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT10	6.629584	6.650535	6.699338	7.052947	6.684761									4.604689									6.208343		(25S)-26-Hydroxy-24-methylenecycloartan-3-one_RT10	HMDB:HMDB34555	C 31H 50O 2	454.4	18.87	0
Tatridin B_RT5							8.561728					7.99008						8.544039		8.652753		8.745729			Tatridin B_RT5	HMDB:HMDB36931	C 15H 20O 4	264.1	20.78	0.82
Cluster of DG 37:7	6.013371	7.387933	6.213586	6.001356	6.149596	6.213112	6.902597	5.993471	6.835867	6.314107	6.799969	6.913425		6.022551	6.755229	7.814745	8.537528		6.833497	7.027748	6.695714	6.73097	8.223936	6.577027	Cluster of DG 37:7	INCHIKEY:ALKJDACWGHTNFF-KPGUNBSQNA-N	C 40H 64O 5	624.5	12.03	0.42
DG 37:7	6.013371	7.387933	6.213586	6.001356	6.149596	6.213112	6.902597	5.993471	6.835867	6.314107	6.799969	6.913425		6.022551	6.755229	7.814745	8.537528		6.833497	7.027748	6.695714	6.73097	8.223936	6.577027	DG 37:7	INCHIKEY:ALKJDACWGHTNFF-KPGUNBSQNA-N	C 40H 64O 5	624.5	12.03	0.42
DG 37:7_RT1	6.013371	7.387933	6.213586	6.001356	6.149596	6.213112	6.902597	5.993471	6.835867	6.314107	6.799969	6.913425		6.022551	6.755229		6.924498		6.833497	6.658983	6.695714	6.73097	6.758284	6.577027	DG 37:7_RT1	INCHIKEY:RHPANRANWGGERJ-OWXVRJQNNA-N	C 40H 64O 5	624.5	11.13	0.45
Asp-Arg-Lys	6.978483	6.713266	7.076641	6.565992	6.115629		6.409634	6.514973	5.67237	5.479395	4.833275	5.352784		6.619267	6.379161	7.084036	6.913499	6.664339	6.970206	7.083426	7.133269	6.578281	5.788349	5.266934	Asp-Arg-Lys	INCHIKEY:SDHFVYLZFBDSQT-UHFFFAOYSA-N	C 16H 31N 7O 6	417.2	13.62	0.02
PE(14:1(9Z)/14:1(9Z))_RT1	6.714106	5.259931	4.83428					4.831228	6.003343				5.351673		5.46985			5.065334	6.554085	6.390094	5.238669	5.22151	4.597624		PE(14:1(9Z)/14:1(9Z))_RT1	HMDB:HMDB08855	C 33H 62NO 8P	631.4	10.58	0.03
PE 28:2	6.703346	6.525873	6.674014	5.133852	5.962033	6.705945							6.282037	6.281624	6.338005	6.532866	6.152393	6.20015	6.554085						PE 28:2	INCHIKEY:GFQBNEWFODRHBD-MZCZKOOWNA-N	C 33H 62NO 8P	631.4	12.84	0
2-methyl-tridecanoic acid_RT14									8.495262					8.420555											2-methyl-tridecanoic acid_RT14	INCHIKEY:FZUUHEZQCQGYNX-UHFFFAOYSA-N	C 14H 28O 2	228.2	29.03	0.56
PE(17:0/0:0)_RT5									7.202883											6.97785	6.942933	6.339502			PE(17:0/0:0)_RT5	INCHIKEY:RVNBVQKDPQVSOY-OAQYLSRUSA-N	C 22H 46NO 7P	467.3	14.89	0.17
(23Z)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrovitamin D3 / (23Z)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrocholecalciferol_RT8									9.287991				7.532303			7.27318									(23Z)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrovitamin D3 / (23Z)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrocholecalciferol_RT8	INCHIKEY:DRNWXIXKGVAGPM-RMJAMEDKSA-N	C 27H 40O 3	412.3	16.35	0.53
(2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid_RT1	6.055073	6.066698	6.480498	5.918171	6.392871	8.617794		5.758623	6.033359	5.821993	6.003156	6.125779		9.668065	10.01817	5.627093	8.963231	8.836593	6.139405	6.650006	6.029073	4.698282	6.418746	5.728189	(2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid_RT1	INCHIKEY:ODAKJIXAIBHVIC-VZUCSPMQSA-N	C 22H 20O 8	412.1	1.36	0.3
11-Keto-beta-boswellic acid_RT5		8.957838	7.480268				7.930408	8.668916	8.46843	7.92064		8.264655	7.925137		7.435829	8.59704			9.1186		7.849305				11-Keto-beta-boswellic acid_RT5	INCHIKEY:YIMHGPSYDOGBPI-YZCVQEKWSA-N	C 30H 46O 4	470.3	15.54	0.31
NCGC00381236-01![(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate_RT3							7.770049	6.471041		6.689764				5.065089		7.762078						6.837727			NCGC00381236-01![(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate_RT3	INCHIKEY:ZVMMEKFQYNWINU-LNCSACPSSA-N	C 33H 38O 17	706.2	13.68	0.46
CerP 28:1			6.473954			7.369762							6.770992	6.551767	6.992036		7.507768	7.712636		6.727772		6.631508			CerP 28:1	INCHIKEY:FOYVTZHAZNMFOU-NBNLIBPQSA-N	C 28H 56NO 6P	533.4	13.66	0.14
NCGC00380514-01!(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-nonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1																								8.217217	NCGC00380514-01!(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-nonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1	INCHIKEY:UTWYSZSEHYRTLP-KOYDBWNOSA-N	C 27H 44O 14	592.3	9.99	0.47
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]_RT3	6.841335		6.399611		6.514102										6.477912	6.44176	5.966763	6.552273							4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]_RT3	HMDB:HMDB39314	C 30H 30O 15	630.2	9.89	0.1
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)_RT2	7.242769	7.624446	7.486902	7.706267	7.237598	6.782738	6.78469						8.361051	8.25563	8.548849	8.578563	7.450409	7.567754	7.428542						(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)_RT2	HMDB:HMDB41431	C 38H 34N 4O 6	642.2	17.55	0
[(13S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate_RT2		5.376217	4.836017		5.265843	6.566726			6.993727		7.542819	7.220189		6.720907	6.056086		6.912533	6.014174		6.894658	6.922281		6.704991	6.923363	[(13S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate_RT2	INCHIKEY:DTMWSKSAMRZGQH-PEDDLLMLSA-N	C 18H 22O 6S	366.1	12.29	0.85
Maysin 3'-methyl ether_RT2							4.78066	6.307533	5.580932	5.78987	5.95099	5.56142							6.348859	5.908715	5.310076	6.186407	6.264582	5.818226	Maysin 3'-methyl ether_RT2	HMDB:HMDB37420	C 28H 30O 14	590.2	13.67	0
2-Phthalimidoglutaric acid	5.484128	5.348391	6.746182	7.989753	7.015939	6.500596	6.197171	6.648433	5.917676		6.659612	6.763681	7.163426	7.144293	7.133819	6.695438	6.850929	6.793029	7.17357	6.98436	6.782298	6.751067	6.900414	7.926368	2-Phthalimidoglutaric acid	CASNO:6349-98-0	C 13H 11NO 6	277.1	0.99	0.06
C.I. Acid Red 13_RT2			4.515789				6.324321	6.146293		5.635733	6.799185	5.940436							5.48245	5.570698	5.263301				C.I. Acid Red 13_RT2	HMDB:HMDB33392	C 20H 14N 2O 7S 2	458	2.8	0
5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal_RT4							7.830948	7.739841	6.793552										7.98967				7.795512		5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal_RT4	HMDB:HMDB37815	C 8H 14OS 2	190	20.65	0.13
Phosphatidylethanolamine 16:1-22:6_RT2		6.026212					6.400259	6.159356					7.375955	6.531731	6.90217				6.470673		5.543083	5.937178	6.626236	5.561541	Phosphatidylethanolamine 16:1-22:6_RT2	INCHIKEY:ZJBSZOUPRJVSRB-SIEWZCRLSA-N	C 43H 72NO 8P	761.5	16.21	0
O-Desmethylverapamil (D-703)_RT1	6.810052	6.930514	7.185799	7.037039	7.796854	7.150298	6.410996		7.242239	6.46527	5.335505	6.158566		7.320975	7.075338	7.646979	7.038161		6.865135	6.659848	6.904218	6.630924	6.574211		O-Desmethylverapamil (D-703)_RT1	HMDB:HMDB14246	C 26H 36N 2O 4	440.3	10.52	0.57
Buclizine_RT3	5.756175		5.866028		6.903223		7.479761		7.562016	7.30295	6.681592	7.116531				7.004512	6.23621		7.525471	6.693287	7.351919	7.316794	7.141881	6.101953	Buclizine_RT3	CASNO:82-95-1	C 28H 33ClN 2	432.2	16.08	0.03
Deoxythymidine diphosphate-l-rhamnose								6.886338	7.45203	6.643173															Deoxythymidine diphosphate-l-rhamnose	HMDB:HMDB06354	C 16H 26N 2O 15P 2	548.1	12.94	0.05
PE(17:2(9Z,12Z)/13:0)_RT2												6.575271								6.569458		7.172712	7.687442		PE(17:2(9Z,12Z)/13:0)_RT2	INCHIKEY:YNTDYOHJTNVQOI-GLOYYYSISA-N	C 35H 66NO 8P	659.5	12.04	0.03
.alpha.-Bisabolol_RT6	7.745635	7.656437			7.659721	7.353028	7.688292	7.694648	7.574412	7.824621	7.474351	7.476623	7.291001		7.736442				8.529692				7.740207	7.599449	.alpha.-Bisabolol_RT6	CASNO:515-69-5	C 15H 26O	222.2	25.5	0.67
Acacetin 7-glucuronosyl-(1->2)-glucuronide_RT1	5.83595	5.929451	5.90683	6.485146	5.865351		6.202203		5.444055	5.866304	5.466997					5.257637	4.860763	4.787751		5.077236					Acacetin 7-glucuronosyl-(1->2)-glucuronide_RT1	INCHIKEY:JNGIOHRDWMHQEK-VZMLXNGNSA-N	C 28H 28O 17	636.1	7.45	0.05
PS(17:2(9Z,12Z)/13:0)										6.123014											5.772242	6.599167			PS(17:2(9Z,12Z)/13:0)	INCHIKEY:CNSNIGUXIMWICW-DADAASDESA-N	C 36H 66NO 10P	703.4	14.66	0.6
Dihydrospheroidene/ Methoxyneurosporene												6.762622								6.362529					Dihydrospheroidene/ Methoxyneurosporene	INCHIKEY:IUUXWKRRZDDNQG-JLKFYMEISA-N	C 41H 62O	570.5	11.04	0.53
Oxprenolol_RT1	8.26698	8.629461	8.800786	8.758867	8.711273	7.404277	8.824667	8.894468	8.72487	9.010208	8.631377	8.879488	8.703642	8.222727	8.706057	8.333096	8.841659	8.724274	8.974928	8.989666	8.97682	8.944515	8.862045	8.785663	Oxprenolol_RT1	CASNO:6452-71-7	C 15H 23NO 3	265.2	12.01	0.27
PC(16:0/18:1(6Z))_RT3				5.280007						6.926749				6.156506					5.077065			7.164572	7.426985		PC(16:0/18:1(6Z))_RT3	INCHIKEY:WQHUJDDOJBNBFW-NSXSMVJOSA-N	C 42H 82NO 8P	759.6	20.76	0.15
6,7-dihydroxy-4-oxo-2-heptenoic acid_RT3							5.868081	5.820495	5.638425	6.245911	6.58637	6.1697							4.989434	5.941726	6.203244	6.257264	6.020974	6.707004	6,7-dihydroxy-4-oxo-2-heptenoic acid_RT3	INCHIKEY:HBKNKDDAXCBQRH-OWOJBTEDSA-N	C 7H 10O 5	174.1	5.51	0
1-Tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT3														6.582698					6.476489	5.840125	6.200895				1-Tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT3	CASNO:1223073-62-8	C 19H 39O 9P	442.2	13.28	0.03
NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid_RT1								6.643886												5.751604					NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid_RT1	INCHIKEY:QQDLPJHEFJKVHT-DEHYRCKRSA-N	C 24H 22O 9	454.1	7.28	0.51
8-tridecynoic acid_RT3	8.667456		8.803681				8.771466	8.854896	8.692211	8.901107	8.596945	8.748288		8.63111	8.780932	8.707982				8.963491	8.942575	8.907859	8.830361	8.746014	8-tridecynoic acid_RT3	INCHIKEY:UUBZIEXOZGHALO-UHFFFAOYSA-N	C 13H 22O 2	210.2	10.75	0.09
C.I. Pigment Red 149_RT1		6.667156			6.892892									6.674623											C.I. Pigment Red 149_RT1	HMDB:HMDB31986	C 40H 26N 2O 4	598.2	5.52	0.64
N-(2-phenoxy-ethyl) arachidonoyl amine_RT1	6.546117	6.450387	6.571505	6.176576	6.060534	5.564569	6.229253	5.519657	6.373377	4.988141	6.299342	5.501475	5.091244	5.352989	5.193333	4.681619	5.69767	6.196202	6.255595	5.512571	5.072744	5.908373	6.385085	5.751863	N-(2-phenoxy-ethyl) arachidonoyl amine_RT1	INCHIKEY:CZKXOYAPOXVGMG-DOFZRALJSA-N	C 28H 41NO 2	423.3	11.97	0.1
1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxacholecalciferol_RT3			7.007864	5.299443													6.794272	6.982229		6.652233		7.044393			1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxacholecalciferol_RT3	INCHIKEY:MVPKMUCLENWDPH-GEJQTTJQSA-N	C 29H 48O 4	460.4	16.1	0.44
Rutacridone_RT1	7.429441	7.50123	7.417839	7.732416	7.814042	7.426579	6.505508	6.588849	6.853402	6.351265	5.502758	6.230285	6.559824	7.085525	7.099792	7.482183	7.523263	7.44943	7.115858	6.19595	6.640036	6.63126	6.200906		Rutacridone_RT1	HMDB:HMDB33852	C 19H 17NO 3	307.1	1.17	0
2-Nitro-4-(trifluoromethyl)benzaldehyde	6.550636	6.666076	6.456815	6.569538	6.617574	6.585463							6.509764	6.909058	6.616514	6.430691	6.672445	6.592495	4.19183						2-Nitro-4-(trifluoromethyl)benzaldehyde	CASNO:109466-87-7	C 8H 4F 3NO 3	219	13.74	0
Butadiene-styrene rubber_RT2								8.482966	8.248934					8.266095			8.509326	8.206143				8.535049	8.483665		Butadiene-styrene rubber_RT2	HMDB:HMDB32178	C 12H 14	158.1	8.26	0.11
Epoxomicin													5.474542						6.797747	3.829877				5.389443	Epoxomicin	CASNO:134381-21-8	C 28H 50N 4O 7	554.4	12.31	0.54
MLS000736796-01!_RT3							6.613173	6.1585	6.44869			6.263389	6.182458							6.161643	6.141418		6.152606		MLS000736796-01!_RT3	INCHIKEY:PEXDQBIIYNZYBT-UHFFFAOYSA-N	C 29H 36N 2O 12	604.2	9.38	0.01
MLS002154259-01!BUPIVACAINE HYDROCHLORIDE_RT6	6.650624	7.003254	6.533685	5.806028	6.738181	6.132905		4.492372	6.335991		4.819058			6.084315	5.366719	6.239373	6.733368	6.679774	6.127902	6.6211	6.806534	6.646941	6.359427	4.708323	MLS002154259-01!BUPIVACAINE HYDROCHLORIDE_RT6	INCHIKEY:SIEYLFHKZGLBNX-UHFFFAOYSA-N	C 18H 29ClN 2O	324.2	11.98	0.01
10-hydroxy-8E-Decene-2,4,6-triynoic acid_RT3								9.42202	9.224356	9.482253	9.149957	9.326997				9.199051	9.314167								10-hydroxy-8E-Decene-2,4,6-triynoic acid_RT3	INCHIKEY:XHUBNORIRAJQLO-UHFFFAOYSA-N	C 10H 8O 3	176	10.67	0
PC(6:2(2E,4E)/6:2(2E,4E))_RT1	7.902241	8.134496	8.244101	7.741272	8.343803	7.69524	8.59205	8.188898	8.364167	7.973546	7.404584	7.561064	7.821861	7.925095	8.333323	8.30995	7.549258		8.323037	7.37007	8.181985	8.115928	7.726523	7.212803	PC(6:2(2E,4E)/6:2(2E,4E))_RT1	INCHIKEY:VTXPJSLVGYHUPM-VLAOGXOLSA-N	C 20H 32NO 8P	445.2	1.22	0.32
3,6,9,12,15-Pentaoxanonacosan-1-ol, hydrogen sulfate_RT1								5.986464			5.807693	6.96079	5.307475				4.779227		6.079621	5.72796	6.035745		5.781179		3,6,9,12,15-Pentaoxanonacosan-1-ol, hydrogen sulfate_RT1	CASNO:700795-09-1	C 24H 50O 9S	514.3	11.65	0.07
C.I. Solvent Red 80_RT8							7.955128	7.978673	7.804023	8.089854	8.137488	8.141307	7.674007		6.564738	7.673441	6.864726		8.073997	8.018126	7.695109	7.935241	7.990453	7.954712	C.I. Solvent Red 80_RT8	HMDB:HMDB37521	C 18H 16N 2O 3	308.1	12.29	0
PC(O-14:0/20:4(5Z,8Z,11Z,14Z))	6.411002			6.434726	6.636741	6.556661											6.412746		7.869473	7.469248					PC(O-14:0/20:4(5Z,8Z,11Z,14Z))	INCHIKEY:QDJNAVHJGDXLRA-JPHHGWJMSA-N	C 42H 78NO 7P	739.6	14.84	0.02
Tetrahydro-2-methyl-2-thiophenethiol_RT2								7.245735				5.228584									6.969502	6.237885			Tetrahydro-2-methyl-2-thiophenethiol_RT2	HMDB:HMDB39789	C 5H 10S 2	134	9.95	0.68
(20R,24R)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin D3 / (20R,24R)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol_RT1								7.141165	7.667782	7.1387		6.817921								6.512544	7.411699	7.299946	6.893649	6.857341	(20R,24R)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin D3 / (20R,24R)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol_RT1	INCHIKEY:HWJFYSSICSOIHQ-GWTSOTSGSA-N	C 27H 41FO 3	432.3	16.34	0.05
12-methyl-hexadecanoic acid_RT13		8.278215			8.310927																				12-methyl-hexadecanoic acid_RT13	INCHIKEY:JKCYVUZEGXBWNK-UHFFFAOYSA-N	C 17H 34O 2	270.3	22.7	0.56
MLS002172463-01!N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester148451-96-1								6.380907		6.359263		5.561032						4.798016	5.267752	6.616906	5.841284	5.414315	6.294703	6.807797	MLS002172463-01!N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester148451-96-1	INCHIKEY:BYYQYXVAWXAYQC-IBGZPJMESA-N	C 22H 18F 6N 2O 3	472.1	5.59	0.01
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT7								6.817176											6.823101		6.779834				(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT7	HMDB:HMDB38736	C 13H 22O 4	242.2	17.51	0.1
Tetrapropylene glycol monobutyl ether	6.226408	5.900689	6.275501	6.514881	6.33073	6.138051	5.818454	5.908831	6.035205	6.190081	5.914186	5.790763	6.22438	6.663751	6.759666	6.501552	6.621423	6.479665	6.182432	6.225976	6.063193	6.517262	6.099891	6.178311	Tetrapropylene glycol monobutyl ether	CASNO:57593-11-0	C 16H 34O 5	306.2	9.21	0
Deserpidine_RT1	7.780747	7.479919	7.666048		7.531603	7.539481	7.292973			7.221001	6.955902	7.08026		7.37705	6.622151	7.590398	7.60583	7.336185			7.224238		7.266484	6.838131	Deserpidine_RT1	HMDB:HMDB15221	C 32H 38N 2O 8	578.3	10.86	0.1
Triparanol_RT2							6.371121	6.632382	6.757271	6.588719	5.848797	5.975204							6.1781	6.028633		6.164697	5.980036		Triparanol_RT2	CASNO:78-41-1	C 27H 32ClNO 2	437.2	12.53	0
SQDG 32:10		5.643683		5.289931	6.281999		5.686476	6.014803	6.179749	6.76685	6.775866			4.597742	5.780107	4.677661	4.196534			6.375106	5.757545	6.907725	6.858209	6.779012	SQDG 32:10	INCHIKEY:PBDLYVGEDSGEJB-PNQKZMJOSA-N	C 41H 58O 12S	774.4	11.05	0.09
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]_RT2		8.319196												8.140718	8.431623										(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]_RT2	HMDB:HMDB40845	C 33H 56O 14	676.4	11.92	0.15
Norophthalmic acid_RT1	7.2322	6.866857	7.122445	7.031747	6.984866	7.05896	6.756035	6.356069	6.77471	9.089826	6.092928	5.920955	7.931098		7.797953	7.05421	7.173706		6.953391	6.880923	6.720566	6.783652	6.778448	6.369026	Norophthalmic acid_RT1	HMDB:HMDB05766	C 10H 17N 3O 6	275.1	1.03	0.98
5_,15_-O-diacetoxy-14_-O-benzoyloxy-7_-O-nicotynoyloxy-3_-O-propanoyloxymyrsinol	6.506116	6.079473	6.330177		5.398381	6.330971							5.714734	6.222647	6.701835	5.978452	6.280738	5.537977					4.999685		5_,15_-O-diacetoxy-14_-O-benzoyloxy-7_-O-nicotynoyloxy-3_-O-propanoyloxymyrsinol	INCHIKEY:FAIPNHMNCVVHLA-UXXSSWLWSA-N	C 40H 45NO 11	715.3	10.18	0
PI(17:1(9Z)/20:0)		5.979661	6.129901	6.454288	6.365512		5.99984	5.106349					6.266021	6.155746	6.45994	6.635604		5.599104	6.981033		7.008699	6.895966	6.576903	5.249118	PI(17:1(9Z)/20:0)	INCHIKEY:QSEDDZNDOYIZGG-GNDIZENWSA-N	C 46H 87O 13P	878.6	14.36	0.3
Novobiocin_RT2	6.980215	6.662254				6.837375				7.008387		6.648742		7.022571	7.133031	6.538178			6.81397	6.248606					Novobiocin_RT2	HMDB:HMDB15185	C 31H 36N 2O 11	612.2	9.89	0.36
Diphenyl disulfide_RT3						8.252167														7.354884					Diphenyl disulfide_RT3	HMDB:HMDB31823	C 12H 10S 2	218	10.13	0.51
Tricin 7-[rhamnosyl-(1->2)-galacturonide]_RT1	8.223783	8.246214	8.396757	8.194555	8.005076	8.358454		4.791501					8.078473	7.595101		7.840335	7.457102	7.754931	5.35956	5.253307	4.803177	5.121316			Tricin 7-[rhamnosyl-(1->2)-galacturonide]_RT1	HMDB:HMDB37461	C 29H 32O 17	652.2	8.91	0
2-ene-Valproic acid_RT10																					9.579001				2-ene-Valproic acid_RT10	HMDB:HMDB13902	C 8H 14O 2	142.1	25.16	0.47
Neuromedin N (1-4)	6.114814	5.950719	5.788168	5.33546	6.14947	5.194219		4.51957		4.697065				4.650883	5.530919	6.619366	6.667092	6.224421	5.101531	4.690249	4.862683				Neuromedin N (1-4)	HMDB:HMDB13021	C 26H 40N 4O 6	504.3	14.84	0
Ambenonium												6.793701		6.958859								6.721744	6.936739		Ambenonium	HMDB:HMDB15254	C 28H 42Cl 2N 4O 2	536.3	10.33	0.31
Carbachol_RT3	7.153944	7.295995	7.209441	6.337844	6.625981	6.897576	7.508225	7.054013	7.166566	7.174113	7.278611	7.452708	6.959812	7.321509	7.412686	6.845276	7.452568	7.466173	7.706973		7.259104	6.996589	6.993077	6.987343	Carbachol_RT3	HMDB:HMDB14555	C 6H 15ClN 2O 2	182.1	17.4	0.38
PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))	6.540811	6.845787	6.95857	6.676893	6.82309	7.049856	4.809891	5.393117		4.995032			6.596813	7.119741	7.468391	7.026771	7.028209	7.066413	6.381657	4.369099		5.090051			PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))	HMDB:HMDB09647	C 41H 70NO 8P	735.5	13.38	0
PI(O-16:0/12:0)					7.043702																				PI(O-16:0/12:0)	INCHIKEY:ZETVJNVPEVTCFL-KHEJXBRSSA-N	C 37H 73O 12P	740.5	14.32	0.47
MLS001332531-01!Doxycycline hyclate24390-14-5_RT2										6.975681		6.642898													MLS001332531-01!Doxycycline hyclate24390-14-5_RT2	INCHIKEY:RRXFFFRYNLDYQX-OUUOGASDSA-N	C 24H 33ClN 2O 10	544.2	8.78	0.04
Pachypodol_RT2											6.257301								6.607327						Pachypodol_RT2	INCHIKEY:KQFUXLQBMQGNRT-UHFFFAOYSA-N	C 18H 16O 7	344.1	11.98	0.54
Isolicopyranocoumarin_RT2	7.129413	7.291295	7.578866	7.226511		7.452371	6.348397	5.075516					7.722152	7.516497	7.501242	7.186236	7.163644	7.012286		6.142687	6.644005		5.296266	5.76116	Isolicopyranocoumarin_RT2	HMDB:HMDB35479	C 21H 20O 7	384.1	7.68	0
Kuwanon R_RT3													5.575346	5.782495	6.301077	6.666603									Kuwanon R_RT3	HMDB:HMDB30114	C 40H 38O 9	662.3	13.53	0.13
(S)-gamma-Calacorene_RT2	6.848475	6.687884	6.853032	6.896819	6.870717	6.460461	6.871501	6.733431	6.598091	6.91101	6.850358	7.014025	6.712464	6.939293		7.025794	7.107333	7.142717	7.521786	7.132156	7.317432	6.850132	7.38138	6.871243	(S)-gamma-Calacorene_RT2	HMDB:HMDB36451	C 15H 20	200.2	9.33	0.02
Mangicrocin										4.511516		6.525936								4.209588				6.103815	Mangicrocin	HMDB:HMDB34055	C 45H 50O 19	894.3	11.16	0.35
Olivin_RT9																							6.801722		Olivin_RT9	HMDB:HMDB33797	C 17H 16O 6	316.1	14.11	0.47
N-3-Oxohexadec-11Z-enoyl-L-homoserine lactone_RT6		7.333842				7.338557		6.658279										7.464534							N-3-Oxohexadec-11Z-enoyl-L-homoserine lactone_RT6	CASNO:479050-91-4	C 20H 33NO 4	351.2	15.45	0.72
(+)-3,7(11)-Acoradiene_RT7						8.215933																			(+)-3,7(11)-Acoradiene_RT7	INCHIKEY:GCGYSSVLNKVBEK-DOMZBBRYSA-N	C 15H 22O	218.2	25.89	0.47
Viscutin 1_RT1	7.495892	7.514164	7.810871		7.669416	7.460335	8.462688	8.477397	8.496544	8.709981	8.538828	8.693621	8.217097	8.032162	8.088888	7.669805	7.554741		7.956818	8.296567	8.517354	8.345617	8.077565	8.3937	Viscutin 1_RT1	INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N	C 27H 26O 11	526.1	1.32	0
5-Aminopentanamide_RT4				6.952984			6.913033	6.820825	6.887945	6.658309						7.184807				6.862998	6.634403				5-Aminopentanamide_RT4	HMDB:HMDB12176	C 5H 12N 2O	116.1	2.88	0.15
Loganin pentaacetate_RT2							6.414286	7.320725	6.577825										6.355355		6.65661		6.618113	6.86372	Loganin pentaacetate_RT2	INCHIKEY:AEJMLRVPTZEQEF-HISSRJBZSA-N	C 27H 36O 15	600.2	14.2	0.01
PA(19:0/18:1(9Z))_RT2							7.400638	6.971735	5.460857	6.922359									5.420731	5.701768		6.82369	7.034393	7.050242	PA(19:0/18:1(9Z))_RT2	INCHIKEY:ZHTGIYSOMRWFSN-CFFKTVTHSA-N	C 40H 77O 8P	716.5	16.23	0
PC(19:3(10Z,13Z,16Z)/0:0)_RT6														6.746402											PC(19:3(10Z,13Z,16Z)/0:0)_RT6	INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N	C 27H 50NO 7P	531.3	15.83	0.47
NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate_RT5																				7.17469					NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate_RT5	INCHIKEY:HRTKMOMTMZCGLF-QHHAFSJGSA-N	C 21H 26O 12	470.1	7.83	0.47
(3E,5Z)-3,5-Octadien-1-ol_RT4	8.841243				8.964592								8.812969	8.811406						9.219627					(3E,5Z)-3,5-Octadien-1-ol_RT4	HMDB:HMDB40149	C 8H 14O	126.1	3.46	0.6
PS(15:0/0:0)_RT1											5.422362													6.683365	PS(15:0/0:0)_RT1	INCHIKEY:ZNJXHPANAYTCNZ-MOPGFXCFSA-N	C 21H 42NO 9P	483.3	7.41	0.5
Thalicpureine_RT1			7.537567			7.501902		7.620438			7.194453			7.807276	7.762737					7.64932		7.868233	7.765948		Thalicpureine_RT1	HMDB:HMDB33032	C 22H 27NO 5	385.2	6.45	0.5
Dihydroergotoxine_RT2	7.349605	7.191657	7.50104	7.385199	7.420275	7.131414	7.417587	7.073937	7.397799	6.952863	7.448144	7.055124	7.307785	7.61166	7.486327	7.290967	7.127492	6.96102	7.421027	6.95053	7.146453	7.206721	7.050885	6.815486	Dihydroergotoxine_RT2	HMDB:HMDB15404	C 34H 41N 5O 8S	679.3	9.33	0.19
PE 27:2	6.785983	6.629487	7.127482												6.853765										PE 27:2	INCHIKEY:ZBPAOXKCKLVBNZ-AHMPYENPNA-N	C 32H 60NO 8P	617.4	15.72	0
2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphocholine_RT1	6.590615	6.585486	7.306884	6.485138	6.722879	6.9437								7.274055	6.041318	6.194066	6.041385	6.22166							2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphocholine_RT1	INCHIKEY:ZUCLYSUAXIPVLL-VMYIDWAWSA-N	C 28H 52NO 6P	529.4	14.29	0
Glycan Le-b Tetra_RT1	5.669917	5.594419	6.290635	5.524703	6.231127	5.77415	6.729459	7.167867	6.682701	6.205634	6.588085	6.432138	5.695151	6.093343	6.461791	4.965689	5.264925	6.224559	7.106009	7.017063	7.068261	5.942358	6.374021	6.143008	Glycan Le-b Tetra_RT1	UNKNOWN:Glycan Le-b Tetra 675.2585782199999 C26H45NO19	C 26H 45NO 19	675.3	7.53	0
PTH-aspartic acid_RT1							6.631266	6.298013	5.950672	6.398815	5.06186	6.504946					5.566021	5.957216	6.267248	6.466883	6.222297	6.224407	6.000441	6.205197	PTH-aspartic acid_RT1	CASNO:5624-13-5	C 11H 10N 2O 3S	250	16.05	0
Trihexosylceramide (d18:1/12:0)	5.684396		7.030527		5.909259	5.815121							7.158333	6.644671	6.729141	6.659256	6.15443	6.170176							Trihexosylceramide (d18:1/12:0)	HMDB:HMDB04877	C 48H 89NO 18	967.6	15.85	0
NCGC00381029-01!1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one_RT3							4.958254	4.445435		6.731486		5.666433							6.594563	7.811099	6.482831	4.725801	4.636367		NCGC00381029-01!1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one_RT3	INCHIKEY:GRQAKVFPDMDUIF-UHFFFAOYSA-N	C 13H 18O 4	238.1	15.77	0
PA(17:1(9Z)/22:1(11Z))	6.356565	6.821844	5.732668	6.404099		5.803282				4.942743			7.347996	7.17351	5.886322	6.796439	6.113339	5.971348						5.984071	PA(17:1(9Z)/22:1(11Z))	INCHIKEY:KMVWAJLBKVNELJ-BFYJMQLCSA-N	C 42H 79O 8P	742.6	14.23	0
UDP-4-dehydro-6-deoxy-D-glucose_RT2																			7.424892						UDP-4-dehydro-6-deoxy-D-glucose_RT2	HMDB:HMDB12300	C 15H 22N 2O 16P 2	548	2.19	0.47
1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT3								5.315665											5.131053	6.024071		5.065022		6.302583	1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT3	INCHIKEY:AVARFDQWMABGGN-INUBLFLSSA-N	C 43H 74NO 6P	731.5	17.01	0.28
Maleic acid_RT1	7.691426	7.726968	7.523892	7.697809	7.847231		8.189463	7.645269	7.710169	7.908072	7.024174	7.650083	7.59411	7.440722	7.549958	7.769148	7.689279	7.592752	7.798206	8.301209	7.516512	8.187148	7.618203	7.457068	Maleic acid_RT1	CASNO:110-16-7	C 4H 4O 4	116	1.08	0.73
Dapiprazole_RT1																			7.236308			7.40159	6.538786		Dapiprazole_RT1	HMDB:HMDB14443	C 19H 27N 5	325.2	7.88	0.31
G1Cer 33:4_RT1			6.666092											5.418326	5.110564	7.056093		6.697958							G1Cer 33:4_RT1	INCHIKEY:GULCEEXTVRRXMV-GLPLMJANNA-N	C 39H 69NO 8	679.5	16.28	0.09
3-Galloylcatechin	6.506782	6.462787	6.777232	6.115636	5.964544	6.236734							5.964379	6.256896	6.734146			5.769604							3-Galloylcatechin	HMDB:HMDB30661	C 22H 18O 10	442.1	5.3	0
MLS001141224-01!N-(2-hydroxy-2-phenylethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	5.504156	5.380379	9.063643	6.173056	6.202364	4.933918		4.537178		4.375911				6.07722	6.692882		4.263144	5.392781	5.571805	3.990901					MLS001141224-01!N-(2-hydroxy-2-phenylethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	INCHIKEY:XSVFTXATTVTBKY-UHFFFAOYSA-N	C 26H 29NO 6	451.2	5.84	0.04
18-fluoro-9Z,12Z-octadecadienoic acid_RT2		5.047279	6.972711				7.146972	7.676843	6.550965				6.067954		6.906057				7.823531	8.146776	7.858613	5.57587	4.954286		18-fluoro-9Z,12Z-octadecadienoic acid_RT2	INCHIKEY:XVXSJURWEJNUMY-PQZOIKATSA-N	C 18H 31FO 2	298.2	16.17	0
N-(2,6-Diisopropylphenyl)tetradecyl-1,1,2,2-d4-thioacetamide_RT3	6.80969	6.93001	6.879493	6.655083	6.478852	6.554594	7.14035	6.588666	7.134775	6.913431	7.031561	7.135093	6.230829	6.887511	6.500554	6.846363	6.917828	6.478508	6.569935	7.097738	7.200074	6.992565	6.713833	7.057922	N-(2,6-Diisopropylphenyl)tetradecyl-1,1,2,2-d4-thioacetamide_RT3	INCHIKEY:KRMKZDOWCOBWNU-RUFBJWNSSA-N	C 28H 49NOS	451.4	16.25	0.14
Davallioside A_RT1		6.670308		6.728775											6.347669		7.060413								Davallioside A_RT1	INCHIKEY:CJKRQCZVORIZCO-WQBFJRGOSA-N	C 25H 29NO 12	535.2	0.95	0.71
(S)-4-(4-Methylphenyl)-2-pentanone			8.864464				8.900158	8.96279		9.018202	8.684686	8.834188					8.934562				9.068118	9.025608	8.948757	8.861194	(S)-4-(4-Methylphenyl)-2-pentanone	HMDB:HMDB34177	C 12H 16O	176.1	10.44	0.1
Ganolucidic acid E	6.934381	6.936806	6.957678		6.863057	7.543364	7.196838	6.789604	7.860495	7.643216			7.278029	6.559266	6.703741	8.121041	7.512136		6.964504	6.647171	7.213912	6.981342	4.899617	5.030417	Ganolucidic acid E	HMDB:HMDB37607	C 30H 44O 5	484.3	14.87	0.56
MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT5	8.361858	8.368536	8.310349		8.35911			8.427225								8.382443			8.542892						MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT5	INCHIKEY:NLOALSPYZIIXEO-UHFFFAOYSA-N	C 19H 21ClF 3NO 2	387.1	27.36	0.3
MLS000859925-01!Dihydroergotamine methanesulfonate salt_RT1	7.30883	6.749239	7.090852	7.429072		5.7333	6.197282	5.030194	5.526333					5.068096	6.648083			5.940731	4.556126						MLS000859925-01!Dihydroergotamine methanesulfonate salt_RT1	INCHIKEY:ADYPXRFPBQGGAH-LPPQNCKCSA-N	C 34H 41N 5O 8S	679.3	1.19	0.01
Ethyl aconitate_RT1	9.311318	9.396487	9.955452	9.747515	9.839638	9.75598	9.297811	9.999386	9.618091	9.957894	9.602204	9.791035	9.961596	10.00457	10.03619	9.836056	10.2716	10.08062	10.02681	10.54137	10.38349	9.785844	9.971228	9.870235	Ethyl aconitate_RT1	HMDB:HMDB40275	C 8H 10O 6	202	1.39	0.02
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT3					7.05618							7.350526					7.088699		7.617023						2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT3	HMDB:HMDB40352	C 13H 20O 5	256.1	15.49	0.7
PA(O-16:0/14:0)_RT3																				6.398563		6.351063		6.444261	PA(O-16:0/14:0)_RT3	INCHIKEY:AXTWIJRMOQPSLU-JGCGQSQUSA-N	C 33H 67O 7P	606.5	13.62	0.1
PC(5:0/5:0)_RT3	7.272443	7.309054	7.575365	6.990871	7.000044	7.110325	6.829174	6.665617	6.978267	6.769573	6.126093	6.027547	6.390788		6.739377	7.396872	6.785988	6.856266	6.59966	6.392346	6.371535	4.227744	4.584187		PC(5:0/5:0)_RT3	INCHIKEY:YCBVRDMSFWAKDH-MRXNPFEDSA-N	C 18H 36NO 8P	425.2	12.94	0
9-Oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid 2-glyceryl ester_RT4	7.472548	7.064749	7.690096				8.180482			6.907234						7.245779	6.967827			7.057128					9-Oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid 2-glyceryl ester_RT4	CASNO:309260-53-5	C 23H 38O 7	426.3	15.81	0.15
2,6,8,12-Tetramethyl-2,4-tridecadien-1-ol_RT7															7.126194										2,6,8,12-Tetramethyl-2,4-tridecadien-1-ol_RT7	INCHIKEY:LLOCFLMXYHTSSX-NRHDHWSESA-N	C 17H 32O	252.2	26.76	0.47
(-)-1-Methylpropyl 1-propenyl disulfide_RT4		8.429597																							(-)-1-Methylpropyl 1-propenyl disulfide_RT4	HMDB:HMDB34426	C 7H 14S 2	162.1	19.68	0.47
Methyl 4-phenylbutanoate_RT3	8.783916			8.854524																					Methyl 4-phenylbutanoate_RT3	HMDB:HMDB36385	C 11H 14O 2	178.1	9.28	0.56
9-hexadecen-1-ol_RT1	7.633165	7.490077	7.588088	7.628387	7.517367	7.25825	7.669124	7.625675	7.515963	7.748144	7.300548	7.480659	7.074311		7.717676	7.544177	7.807253		7.845737	7.88817	7.860143		7.815846	7.577023	9-hexadecen-1-ol_RT1	INCHIKEY:LBIYNOAMNIKVKF-BQYQJAHWSA-N	C 16H 32O	240.2	2.39	0.45
MLS002153307-01!8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride53464-72-5_RT2	6.94894	6.917198			7.098871	7.129713	6.936705	6.769373	6.783979	6.876851	6.872904	7.308039	7.036294	7.171887		7.300088	7.173136	6.984941	7.563941	7.135663	7.221299	7.011846	7.634319	6.979382	MLS002153307-01!8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride53464-72-5_RT2	INCHIKEY:KFJZVXKPPQIYCG-UHFFFAOYSA-N	C 22H 38ClNO 5	431.2	7.99	0.27
Hydroxydestruxin B_RT2							6.818152	7.508301	5.578504	5.123306	5.107266			5.297067	5.922999				4.810767	6.798656	6.949779		5.515733		Hydroxydestruxin B_RT2	HMDB:HMDB40135	C 30H 51N 5O 8	609.4	11.33	0
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium_RT2	6.579907	6.764231	6.70594	6.500338	6.941978	5.457721		4.876582	6.878829	6.671854	6.332226	7.066004	6.836048	6.98044	6.945654	6.769196	6.832188	6.358068	6.911809	6.600725	6.869765	6.897867	6.996491	6.506766	6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium_RT2	HMDB:HMDB33483	C 18H 22NO 2	284.2	9.43	0.09
Tertatolol_RT1		6.384558	6.647894			6.378095				5.472485					6.561787	4.975539	5.98481	6.099935	5.37434	3.984305	4.790708	5.301068		4.747459	Tertatolol_RT1	HMDB:HMDB42026	C 16H 25NO 2S	295.2	6.03	0.48
PS 48:6_RT1															6.894826										PS 48:6_RT1	INCHIKEY:JPVHTQPPEXSIJN-GTMHALQINA-N	C 54H 94NO 10P	947.7	15.61	0.47
Ngaione (-)_RT10	8.646579								8.831862																Ngaione (-)_RT10	INCHIKEY:WOFDWNOSFDVCDF-LSDHHAIUSA-N	C 15H 22O 3	250.2	29.02	0.55
PA(O-16:0/14:0)_RT5								5.60169											6.206752	6.573665	6.305766	6.791241	7.279255	6.946434	PA(O-16:0/14:0)_RT5	INCHIKEY:AXTWIJRMOQPSLU-JGCGQSQUSA-N	C 33H 67O 7P	606.5	15.52	0
MLS001141387-01!(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid_RT1	6.613085	6.440263	9.694818	9.849084	9.312052	6.266285		5.257698					6.293991	6.100122	9.855906	6.450077	5.861197	9.275418							MLS001141387-01!(2S)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid_RT1	INCHIKEY:PNARHJLMOIEDMU-ROUUACIJSA-N	C 22H 27N 3O 5	413.2	1.19	0.02
(22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol_RT4													6.679315	6.453987		7.04201									(22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol_RT4	INCHIKEY:JYHXCOMHKCOBKF-PZHXCHGBSA-N	C 27H 42O 4	430.3	12.24	0.33
Moracin G_RT4												6.480621													Moracin G_RT4	HMDB:HMDB33314	C 19H 16O 4	308.1	10.92	0.47
(-)-11-hydroxy-9,10-dihydrojasmonic acid_RT10				9.484254		8.649802	8.912479			8.961028		9.022816	9.265519	9.030125		8.737471		9.677801	9.684137	9.772072	9.070024	9.021298	8.873176	8.854569	(-)-11-hydroxy-9,10-dihydrojasmonic acid_RT10	INCHIKEY:ZJPORBFEYXKGKA-VXRWAFEHSA-N	C 12H 20O 4	228.1	24.95	0.14
2,5-Dibutyl-4-methyloxazole_RT1	5.892481	5.509441	5.486089	5.301453	5.243464					5.065314				5.315595	5.245827	5.953073	6.419251	5.932086	5.108825	5.296262	5.196226	4.678428	4.619361		2,5-Dibutyl-4-methyloxazole_RT1	HMDB:HMDB37898	C 12H 21NO	195.2	10.6	0
MLS001076522-01!REV 5901_RT2	7.046641	6.85826	6.851116	6.873478	6.93166	6.764281		6.548841	6.51792	6.656948		6.541143		6.866259	6.893108	6.807355	7.333249	6.944131	6.859377	6.88814	6.893709	6.959451	6.781493	6.684044	MLS001076522-01!REV 5901_RT2	INCHIKEY:JRLOEMCOOZSCQP-UHFFFAOYSA-N	C 22H 25NO 2	335.2	11.35	0.02
Physalolactone B								5.950262				5.514622			5.252384	4.636674	4.832566	5.608504	4.834921	6.389669				5.863856	Physalolactone B	HMDB:HMDB34200	C 30H 44O 6	500.3	10.63	0.76
Desethylatrazine_RT4	7.883137	8.342026	8.893778	8.21921	8.499928	8.320583	9.464639	9.56687	9.201831	9.503701	9.46886	9.308676		8.903576	8.836855	9.145804	9.305758	9.181102	9.781679	9.334799	9.235319	9.692113	9.565414	9.45157	Desethylatrazine_RT4	CASNO:6190-65-4	C 6H 10ClN 5	187.1	6.82	0
4-tert-Butyl-2-chlorophenol	7.368024	7.273088	7.084152	7.221657	7.276112	7.247861	6.615292	6.104799	6.703841	6.005796	6.890225		6.653737	7.233032	7.12189	7.185393	7.343326	7.3261	6.762824	5.853328		6.956351	6.507819	6.385019	4-tert-Butyl-2-chlorophenol	CASNO:98-28-2	C 10H 13ClO	184.1	1.95	0
PKC 412												7.237141	6.446814	6.890335	6.69558					7.323089		7.440299	7.012754	7.087576	PKC 412	CASNO:120685-11-2	C 35H 30N 4O 4	570.2	8.55	0.02
Flavoxate_RT2		7.188546	7.736784		7.484211	7.443403	6.804082	7.00533	6.944607	6.987482	7.013327	6.804712	7.387266	7.30006	7.856109	7.278316	7.451032	7.232263	7.138349	6.763536	6.936579	6.711394	7.036047	6.987238	Flavoxate_RT2	HMDB:HMDB15279	C 24H 25NO 4	391.2	7.56	0.38
Pentylbenzene_RT11								8.261809						8.092857				8.341699			8.399431				Pentylbenzene_RT11	HMDB:HMDB59834	C 11H 16	148.1	25.1	0.75
Flunarizine_RT1	7.354302	7.294118	7.546696	7.0978	7.361636	7.311532		5.448494					7.23582	6.791904	7.555682		6.57633	7.349151		6.382273					Flunarizine_RT1	CASNO:52468-60-7	C 26H 26F 2N 2	404.2	6.9	0
Ethoxysulfuron	6.962102	6.836829	6.7452	7.155697	7.535784	7.106225	5.821243	6.159093	6.366499	6.702995	6.123249	6.631617	6.323839	7.075976	6.912112	7.278576	7.346632	6.856052		6.577805	6.507175	6.309443	6.301964	6.190555	Ethoxysulfuron	CASNO:126801-58-9	C 15H 18N 4O 7S	398.1	1.44	0
Peonidin 3-rhamnoside 5-glucoside_RT15	8.22531	8.092025	7.102494	7.704836	7.594559	7.47188				7.29244	7.010707	7.34529	7.806815	7.8508	7.78164	7.24906	7.291587	7.402007	8.126473	7.3146	7.365173	7.164411	7.350361	6.902949	Peonidin 3-rhamnoside 5-glucoside_RT15	HMDB:HMDB38090	C 28H 33O 15	609.2	18.99	0
Metobromuron_RT3		7.226264	6.496336		7.450599	6.551971			4.808654	4.740194						7.215318	6.792533								Metobromuron_RT3	CASNO:3060-89-7	C 9H 11BrN 2O 2	258	3.22	0.06
beta-D-Glucosyloxydestruxin B_RT1	5.808033	4.752437	5.247172	5.50969	5.701228		6.427146	6.0567	6.773916	6.182474	6.396125	5.531496	5.313936	5.07487	5.877195	5.440603	4.778169		5.355897	5.063376	5.014282	6.549581	6.041564	5.695143	beta-D-Glucosyloxydestruxin B_RT1	HMDB:HMDB40136	C 36H 61N 5O 13	771.4	9.75	0.01
Triphyllin B_RT1	7.281483	7.000944	7.098385	6.912883	7.289948	7.406627	6.870946	7.11075	7.18568	7.173059	7.105464	7.558302	7.596501	6.954345	7.559902	7.037215	7.272097	7.154001	7.26438	6.917055	6.878175	7.136273	6.532926	7.322742	Triphyllin B_RT1	INCHIKEY:WZGAICRUQPMGRL-HFKJZWIHSA-N	C 29H 38O 16	642.2	11.2	0.63
Denticulaflavonol	6.46747	6.455703	6.122381	5.166476	5.04554					5.409793	5.886847	5.094335	6.544332	6.572891	6.942146		4.248007	4.760423							Denticulaflavonol	INCHIKEY:VLQNALFJVBGYOK-IFRROFPPSA-N	C 35H 42O 6	558.3	8.45	0
DGTS 37:6_RT3			5.411995	5.09588									6.138181	6.217413	6.560492										DGTS 37:6_RT3	INCHIKEY:AVSRIPFSGDRYDT-GDNKKSEGSA-N	C 47H 79NO 7	769.6	20.77	0
His-Cys_RT5							7.100232	6.730764	6.767107	6.91784					4.536441	7.18916					5.164699	6.69334			His-Cys_RT5	INCHIKEY:MAJYPBAJPNUFPV-UHFFFAOYSA-N	C 9H 14N 4O 3S	258.1	13.61	0.07
Metixene								5.573571		5.757752	5.980355	6.129508							6.389697	6.375623	5.996999	6.647912	6.482428	6.073978	Metixene	HMDB:HMDB14484	C 20H 23NS	309.2	12.81	0
LysoPE(0:0/14:0)_RT4					4.832508			7.141175									5.524276								LysoPE(0:0/14:0)_RT4	HMDB:HMDB11470	C 19H 40NO 7P	425.3	11.6	0.55
Rifamycin W	6.666377	6.119393	6.485328	6.521636	6.354561	6.707324	7.068631	7.156386	7.078169	7.375678	7.416246	7.786576	6.741924	6.885047	6.701991	6.360454	6.383473	6.793694	6.980208	7.126185	7.066834	7.048708	7.107242	7.123492	Rifamycin W	INCHIKEY:PHKOJKSYBBXXED-QZNTXWAZSA-N	C 35H 45NO 11	655.3	9.07	0
8,15-diepi-15-F2c-IsoP_RT4								6.285661						4.629837	4.916963					4.378107			7.130826	5.055506	8,15-diepi-15-F2c-IsoP_RT4	INCHIKEY:PXGPLTODNUVGFL-HOJKLPIESA-N	C 20H 34O 5	354.2	13.63	0.29
Sterebin A_RT11									6.869295			6.975881							7.495764		7.032767		6.937149		Sterebin A_RT11	HMDB:HMDB35337	C 18H 30O 4	310.2	11.11	0.17
Prostaglandin F2.alpha. diethylamide_RT3	6.326356	6.404371	6.711079	7.016406	6.439728	6.707868	5.088896	4.802209	7.607834	4.395277				6.974355	7.515427	7.6321	7.560603		6.662605	6.132337	6.821672	6.88314	4.707928		Prostaglandin F2.alpha. diethylamide_RT3	INCHIKEY:YWBNJEOWDZQOCB-OLQRRHNSSA-N	C 24H 43NO 4	409.3	16.06	0.26
Bikojic acid	6.411154	6.085758	6.262907	6.372092	6.421133	6.029563							6.307726	6.323932	6.412394	5.406832	5.718937	6.077441							Bikojic acid	HMDB:HMDB34034	C 12H 10O 8	282	0.96	0
Argenteane_RT2	5.454236	5.09601		5.702156	5.137059		7.625239	7.645052	7.296006	6.995107	7.543254	7.296823	6.797472	6.705172	6.991445	6.713662	6.503454	5.608078	7.22382	7.486667		7.036359	7.592347	7.28515	Argenteane_RT2	HMDB:HMDB39454	C 40H 46O 8	654.3	9.54	0
MLS002222273-01!_RT5	5.061558	7.327875	7.000112				5.161673	5.958938	6.00649	6.385688		6.483387				5.246535	4.944382	4.697535	5.438488	5.831343	5.973248	5.525521			MLS002222273-01!_RT5	INCHIKEY:AVZIYZHXZAYGJS-UHFFFAOYSA-N	C 21H 28ClNO	345.2	16.19	0.01
Ximaosteroid C		6.945886					7.113838	7.256427	7.458067	7.316553	4.818274	5.742418	7.104071		7.068198				7.109591	7.211775		7.189221	6.405455	4.748744	Ximaosteroid C	INCHIKEY:XDNXSIVIJJJCKQ-SMKAPGMPSA-N	C 26H 38O 3	398.3	16.11	0.09
E-10-Hydroxynortriptyline_RT1	7.629135	7.460328	7.021827	7.310192	7.183395	7.218933	5.640371	5.31718	6.518296		5.718378	6.793851	6.730728	7.050028		6.80618					6.859446	7.011109	7.194016	5.594374	E-10-Hydroxynortriptyline_RT1	HMDB:HMDB13889	C 19H 21NO	279.2	7.12	0.09
NCGC00160229-01!VERALODINE_RT2									6.79154				6.3319		6.875751			7.169564	6.046224			6.118774			NCGC00160229-01!VERALODINE_RT2	INCHIKEY:JRKNTCDSHHKHTC-BWVLCAGUSA-N	C 27H 39NO 3	425.3	14.2	0.54
Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside_RT1	6.927509	6.974353	6.980315	6.999754	6.989849	7.09997	6.917799	6.623714	6.922622	6.297262	6.744192	6.714033	7.047369	7.280994	7.105577	7.050387	6.914716	6.817214	6.283981	5.81244	6.808806	7.334832	6.815043	6.15873	Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside_RT1	HMDB:HMDB40539	C 29H 32O 16	636.2	8.11	0.07
9-hydroxy-10-chloro-hexadecanoic acid_RT1	7.09005	7.047404	7.260707	7.083673	7.041168	7.19511							7.061316	7.182874	7.425943	7.274436	6.97479	7.220632	4.550534	5.043507	5.316012	4.286889	4.570221		9-hydroxy-10-chloro-hexadecanoic acid_RT1	INCHIKEY:ZVJSWTPSSQCNAZ-UHFFFAOYSA-N	C 16H 31ClO 3	306.2	12.82	0
Pivampicillin_RT1															6.263247										Pivampicillin_RT1	HMDB:HMDB15542	C 22H 29N 3O 6S	463.2	5.63	0.47
1,2,4,5,7-Pentathiocane_RT3										7.93609															1,2,4,5,7-Pentathiocane_RT3	HMDB:HMDB39431	C 3H 6S 5	201.9	4.51	0.47
Methyl 5-(1-Propynyl)-2-thiophenepropanoate_RT4	7.163121	7.01608	6.908331	7.252901	7.816116	7.712762	7.360168	7.483098	7.059999	7.131536	7.602335	7.097854	7.09905	7.121009	7.078515	6.944445	7.074307	6.929528	7.538044	7.018155	6.683055	7.875722	7.794565	7.460419	Methyl 5-(1-Propynyl)-2-thiophenepropanoate_RT4	HMDB:HMDB34759	C 11H 12O 2S	208.1	14.23	0.02
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam_RT1							5.968592	4.477774		6.526136	5.707904	5.726637		5.27872	6.214387		6.224038	4.752128	6.064348	6.272535	4.825461	6.583891	6.144104	6.423394	2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam_RT1	HMDB:HMDB38596	C 20H 29NO 3	331.2	5.87	0.01
Quinalphos_RT9	7.735845					7.521386	7.849815	7.912637		7.713135	7.470711	7.529425	5.360714	7.521312	7.594552	7.680717	7.969661	7.958556			7.75451			7.716518	Quinalphos_RT9	CASNO:13593-03-8	C 12H 15N 2O 3PS	298.1	25.73	0.39
Sciadopitysin_RT1							6.289648	6.616115	6.586882	6.850396	6.50492	6.654369	6.667138	6.166972	6.625412				6.439444	7.417262	6.976433	6.695515	6.871408	6.370509	Sciadopitysin_RT1	INCHIKEY:YCXRBCHEOFVYEN-UHFFFAOYSA-N	C 33H 24O 10	580.1	1.27	0
PG(P-18:0/18:4(6Z,9Z,12Z,15Z))	6.678316	6.804344	6.668662	6.434773	6.67165	6.844747	5.606326	7.194777	5.115756				6.685784	6.768626	6.874719	6.563066	6.053773	6.406229	6.2288	6.91869	6.840892	5.922483	6.535718	5.485084	PG(P-18:0/18:4(6Z,9Z,12Z,15Z))	INCHIKEY:HICRKSIGVUTFIZ-OWVBIEIUSA-N	C 42H 75O 9P	754.5	13.65	0
Paucine_RT1										4.777038	6.330887	6.252393		4.96983						5.746696			5.633379	6.837304	Paucine_RT1	HMDB:HMDB29876	C 13H 18N 2O 3	250.1	1.38	0.05
Dihydromorelloflavone_RT2			4.9148				7.173714	7.09985	7.31447	6.513799	6.716261	7.541901						7.431582	7.198249	7.271763	7.38845	7.661889	7.104692	7.102115	Dihydromorelloflavone_RT2	HMDB:HMDB38392	C 30H 22O 11	558.1	15.7	0
Cordeauxione_RT2	7.259529	6.94281	7.192339	7.01773	7.312746	7.165327	6.699733	4.808483	6.745059	7.122819	7.172509	7.57349	6.967351	7.383571	7.203485	7.386259	7.111618	7.054002				6.727281	6.587548	6.968877	Cordeauxione_RT2	HMDB:HMDB34310	C 14H 12O 7	292.1	1.46	0
OH-Spheroidene	7.136525	6.954142	6.408757	7.035458	6.878699	6.927154	7.14258	6.558127	7.825024	7.260866	5.776428	6.683414		5.516356		7.649355	7.481691	7.314349	6.52677	6.840135	7.086164	7.245903	7.024266	7.48719	OH-Spheroidene	INCHIKEY:RCMFBNYLAQKETI-NMLMZKLPSA-N	C 41H 62O 2	586.5	11.36	0
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]			4.494037	4.826462			4.797696	4.494576		5.812493		5.422358	6.431002	4.794847	5.76582				5.131539	4.361838	4.787776	6.267032	4.919486	5.737253	(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]	HMDB:HMDB35345	C 42H 70O 16	830.5	14.29	0.01
2-Hydroxy-desipramine glucuronide	7.881019	7.866547	7.836304	7.748068	7.928361	7.943522	5.808126	6.728094	5.867469	5.713113	5.866335	5.785346	7.776161	7.658866	8.111997	7.347656	7.501559	7.757579	5.67396	6.843903	6.493357	5.40964	5.836658	5.359227	2-Hydroxy-desipramine glucuronide	HMDB:HMDB60716	C 24H 30N 2O 7	458.2	7.06	0
Exaltolide_RT6																				6.568169					Exaltolide_RT6	HMDB:HMDB34455	C 15H 28O 2	240.2	17.52	0.47
KDdiA-PC_RT1							5.352472	4.823835		6.034104	5.125793	5.35749							5.547962	5.536172	5.652374	7.06707	5.941033	6.275469	KDdiA-PC_RT1	CASNO:439904-34-4	C 36H 66NO 11P	719.4	11.06	0
7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone_RT2	7.024545	7.062944	6.91972	7.252956	6.776748	7.062438	7.201258	6.730058	6.699686	6.35308	6.780103	6.876275	7.123352	7.301752	7.385664	6.898168	7.18875	7.089994	7.108144	6.897801	6.539711	7.335196	7.374996	6.959847	7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone_RT2	INCHIKEY:LBCBUTFRVRCZPO-UHFFFAOYSA-N	C 25H 26O 8	454.2	9.91	0.07
7,11,14-Eicosatrienoic acid_RT4								6.462734																	7,11,14-Eicosatrienoic acid_RT4	INCHIKEY:PTZVBFWVXXLKST-JRVLCRGASA-N	C 20H 34O 2	306.3	13.87	0.47
9Z,11E,13-Tetradecatrienyl acetate_RT6								6.665632																	9Z,11E,13-Tetradecatrienyl acetate_RT6	INCHIKEY:WPJGJVIVVQDMIG-DEQVHDEQSA-N	C 16H 26O 2	250.2	17.5	0.47
4-methyl-hexadecanedioic acid_RT7	5.201998						7.184605		7.038261	7.188827			5.910552				5.131448		7.379652	7.142329	7.294974				4-methyl-hexadecanedioic acid_RT7	INCHIKEY:KSYZCGLLQVZXFS-UHFFFAOYSA-N	C 17H 32O 4	300.2	16.41	0.01
3-O-beta-D-Galactopyranosyl-L-arabinose_RT2			5.403982		7.116586				7.381238	7.811955			6.21873				5.190102						7.800119	7.697238	3-O-beta-D-Galactopyranosyl-L-arabinose_RT2	HMDB:HMDB38854	C 11H 20O 10	312.1	7.98	0.51
Prenyl glucoside_RT2	7.470882	7.452825	7.623609	7.254958	7.387542	6.735295	7.690951	7.538599	7.356472	7.592613	7.231046	7.418687	6.237762	7.258036	7.217256	7.502687	7.683358	7.536481	7.760452	7.615788	6.763279	7.634069	7.546425	7.483784	Prenyl glucoside_RT2	HMDB:HMDB31876	C 11H 20O 6	248.1	15.98	0.19
N1,N10-Diferuloylspermidine_RT4	6.056262							4.914709		6.335522			7.173541				4.574385								N1,N10-Diferuloylspermidine_RT4	HMDB:HMDB33471	C 27H 35N 3O 6	497.3	14.2	0.73
Linalyl phenylacetate_RT4	7.229036	7.044661	7.857872	8.830536	7.104314	7.169973							8.650481	7.333484	7.427043	7.64801	7.817024	7.347382		6.4891					Linalyl phenylacetate_RT4	HMDB:HMDB37216	C 18H 24O 2	272.2	10.51	0
MLS001075357-01!2-[2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one_RT3	6.689147	6.639022	6.466903	6.684019	6.839376				6.720575												6.656251	6.447176	6.927982	6.636202	MLS001075357-01!2-[2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one_RT3	INCHIKEY:WQLAGMMDTNEVTH-NSHDSACASA-N	C 20H 25N 3O 5S	419.2	11.11	0.04
Prostaglandin E2 p-acetamidophenyl ester	7.045684	7.040333	7.44381	6.916302	7.259097	5.773862		7.450945			6.838293	7.358716	7.28508	7.678096		6.93744	6.559085	5.962075		6.884435	7.057038		7.173774	7.058417	Prostaglandin E2 p-acetamidophenyl ester	CASNO:57790-52-0	C 28H 39NO 6	485.3	10.93	0.92
PC-M6_RT2	6.671451	7.436593	6.857363		4.809518	5.013839	7.104875	6.282805	6.728395	6.552119	5.676023	6.733914			5.256735	6.68744	6.583844	6.46091	6.275581	7.026658	6.247476	4.703494	5.562395	5.073756	PC-M6_RT2	HMDB:HMDB38568	C 27H 35NO 3	421.3	15.78	0
Epigallocatechin 3-O-(4-hydroxybenzoate)_RT3			7.074983			6.836179																			Epigallocatechin 3-O-(4-hydroxybenzoate)_RT3	INCHIKEY:KRGDXHCBNLBSJP-TZIWHRDSSA-N	C 22H 18O 9	426.1	6.04	0.54
O-Methylsomniferine_RT4	4.995819			5.463935	5.552186									4.601363	4.60444		6.308043	6.815547	6.089314	5.904156					O-Methylsomniferine_RT4	HMDB:HMDB38586	C 37H 38N 2O 7	622.3	20.76	0.07
Lys-Tyr-Lys_RT1	6.054656	6.012339	6.248607	6.284661	6.611387	6.310994	6.672584	6.127678	6.761955	5.364224		5.088818	6.545504		6.656722		6.65468	6.700426	6.43248	6.404263	6.527458	6.64087	6.670469	5.354434	Lys-Tyr-Lys_RT1	INCHIKEY:WINFHLHJTRGLCV-UHFFFAOYSA-N	C 21H 35N 5O 5	437.3	10.4	0.2
MLS001140907-01!1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid_RT2					6.859898	6.744264		6.488843	6.028905	6.028556	6.402565	5.468914	6.692637						6.648878	6.493917	5.944201		5.87822		MLS001140907-01!1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid_RT2	INCHIKEY:UFSOZYKZIKZDGN-UHFFFAOYSA-N	C 31H 31NO 6	513.2	9.68	0.13
PS 31:5_RT1	7.035471	6.464489	6.821113	6.735236	6.948344	6.929965	6.235588	6.086869	6.680445	6.309069	6.392598			6.818125	6.427126	7.243469		6.408495	5.447566	5.183441	6.3137	6.313325	5.941787		PS 31:5_RT1	INCHIKEY:IWECEMABSYSXLG-ASKYMGSHNA-N	C 37H 62NO 10P	711.4	12.3	0.37
PS(O-18:0/15:0)_RT2																			7.215563						PS(O-18:0/15:0)_RT2	INCHIKEY:YPNMTWJGJHUFTL-AARKOHAPSA-N	C 39H 78NO 9P	735.5	16.68	0.47
Pentylbenzene_RT9		8.15651	8.174868	8.125408	8.293042		8.23196		8.097503	8.306552		8.045397				8.164625	8.28053		8.361918			8.34758	8.231119	8.131121	Pentylbenzene_RT9	HMDB:HMDB59834	C 11H 16	148.1	25.48	0.53
(3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one_RT6													8.130136												(3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one_RT6	HMDB:HMDB41636	C 13H 20O 2	208.1	24.67	0.47
Norecasantalol_RT9				8.355841			8.454428				8.226269		8.253823	8.321068			8.523257		8.615872			8.5902	8.443661	8.391726	Norecasantalol_RT9	HMDB:HMDB36815	C 11H 18O	166.1	25.43	0.37
16-carboxy-17,18,19,20-tetranor-leukotriene E3	6.18194	6.148691	6.409967	6.153006	9.437764	6.166356	6.676441	5.463797	6.255178	5.714642				5.899446	5.552484	6.098239	6.244752	9.233212	6.41117		5.545506	5.461152			16-carboxy-17,18,19,20-tetranor-leukotriene E3	INCHIKEY:LDJCPGIDJQSRGG-XFJBKEMKSA-N	C 19H 29NO 7S	415.2	1.21	0.14
1-(1Z-Hexadecenyl)-sn-glycero-3-phosphoethanolamine_RT2							5.762317	4.458494	6.302465	6.145999						6.706959			5.077804	4.39007	5.990255				1-(1Z-Hexadecenyl)-sn-glycero-3-phosphoethanolamine_RT2	CASNO:174062-72-7	C 21H 44NO 6P	437.3	16.54	0.23
PC(O-10:1(9E)/0:0)_RT2	6.118628	5.913631	6.586591	6.350877	5.945335	6.200153	5.666987		5.69004	5.775997	5.406287		5.655993	6.209567	6.53654	6.384785	6.436506	7.051349	5.818718	5.853349		6.279345	6.099671	5.66619	PC(O-10:1(9E)/0:0)_RT2	INCHIKEY:XNDMKOYJBQLIFZ-GOSISDBHSA-N	C 18H 38NO 6P	395.2	12.06	0.01
MLS001158176-01!_RT2														7.608513											MLS001158176-01!_RT2	INCHIKEY:JSDINJGUOLGFLA-CVEARBPZSA-N	C 24H 24N 2O 5	420.2	9.82	0.47
PC(3:0/3:0)_RT1	6.913168	6.801017	6.596299	6.708537	6.548507	6.516238							5.492828	6.018838	6.367514	5.872747	6.164	6.138587		3.981679					PC(3:0/3:0)_RT1	INCHIKEY:LMBVWVMURYPSQM-GFCCVEGCSA-N	C 14H 28NO 8P	369.2	6.88	0
Furcelleran_RT6		6.733097			6.773115			7.293799			7.123127			6.545894				6.386351		7.455753		6.647502	7.109606		Furcelleran_RT6	HMDB:HMDB37510	C 31H 27NO 4	477.2	7.46	0.96
Barringtogenol C_RT2									6.364776	6.746906							6.460698	6.641947		6.245197					Barringtogenol C_RT2	HMDB:HMDB34525	C 30H 50O 5	490.4	13.49	0.33
NCGC00386099-01!_RT2					5.376955		5.319093	5.962068	5.131111	6.086861	5.123502	5.497046			5.355007				6.322272	6.201096	6.361865	6.412545	6.10906	5.052153	NCGC00386099-01!_RT2	INCHIKEY:JWPAJVNQGTWPMI-UHFFFAOYSA-N	C 22H 20O 7	396.1	9.61	0
1,3-Diphenyl-1,1,3,3-tetramethyldisilazane_RT4	6.748748	6.408216	6.075594	6.063394	5.710705	6.521959	6.636893	6.64927	6.948456	6.795803	6.847134	6.793844		5.7979	5.718437	6.022925	6.473204	6.282859	6.706892	6.694169	6.527086	6.792335	6.616625	6.934581	1,3-Diphenyl-1,1,3,3-tetramethyldisilazane_RT4	CASNO:3449-26-1	C 16H 23NSi 2	285.1	20.66	0
4-Acetoxy-2-hexyltetrahydrofuran_RT1			9.525599				9.574215	9.668653		9.698684	9.324602	9.518494			9.5128					9.792755	9.790081		9.61643		4-Acetoxy-2-hexyltetrahydrofuran_RT1	HMDB:HMDB37398	C 12H 22O 3	214.2	0.31	0.22
Terodiline hydrochloride_RT6		7.372026	7.269917	6.905365	6.883895	6.947329	6.927469	6.920089	6.827001		6.818724	6.806704		6.952448	6.94729			7.10307	6.912458	7.085055				6.831404	Terodiline hydrochloride_RT6	HMDB:HMDB42025	C 20H 28ClN	317.2	15.71	0.59
Eupalitin 5-rhamnoside_RT1		6.791023	6.161666		6.789177		7.740574	7.051617	7.735497	7.493574	6.212057	6.99996	6.675487	6.33416	6.930363	7.411987			7.440479	6.841837	6.739404	7.068123	6.98249	6.077403	Eupalitin 5-rhamnoside_RT1	INCHIKEY:PHOIOJCWZNGSNM-NWVACNTBSA-N	C 23H 24O 11	476.1	1.22	0.13
NCGC00380313-01!_RT2														5.642982	6.93021					5.889553					NCGC00380313-01!_RT2	INCHIKEY:IHXLRPOTFALLKF-UHFFFAOYSA-N	C 17H 16O 7	332.1	12.02	0.25
Biotripyrrin-b_RT4							7.293834	7.524254	7.090644											7.224089		7.177832	6.91686	7.239847	Biotripyrrin-b_RT4	HMDB:HMDB03324	C 25H 27N 3O 6	465.2	10.31	0
Riboflavin_RT2	7.062223	7.013986	6.960356	6.814842	7.036317	7.098777	6.517562	6.538766	6.840775	6.605756	6.412808	6.37287	6.693603	6.944258	6.791412	6.767701	7.250765	7.264669	6.609667	6.429547	6.838665	6.715499	6.870864	6.500681	Riboflavin_RT2	HMDB:HMDB00244	C 17H 20N 4O 6	376.1	7.72	0
Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT1		5.497356	6.456555		6.591094		7.379745	7.492042	7.042981	7.26552	7.34003	7.020913	6.934847	5.11177	6.86367	5.813742	6.877655	6.787477	6.881948	7.204853	7.049527	7.367124	7.282839	7.56985	Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT1	HMDB:HMDB37373	C 39H 32O 16	756.2	15.04	0.01
2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one_RT4			8.322959			8.113759									8.278144										2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one_RT4	HMDB:HMDB40233	C 13H 20O 2	208.1	22.55	0.65
PyroGlu-Ser-Arg_RT3																	6.960266								PyroGlu-Ser-Arg_RT3	INCHIKEY:WRHLUOQLHYDXFI-UHFFFAOYSA-N	C 14H 24N 6O 6	372.2	7.22	0.47
Phthalic anhydride_RT1																10.01436									Phthalic anhydride_RT1	CASNO:85-44-9	C 8H 4O 3	148	8.75	0.47
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp_RT1				5.719401			7.274079		7.289094	7.072196	7.535361	7.565909		6.001687	4.550992	6.173452		6.24699	7.027118	6.951842	7.369586	7.320107	7.446326	6.644892	Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp_RT1	HMDB:HMDB06699	C 26H 45NO 21	707.2	11.56	0
MLS000862182-01!Imazodan_RT5	6.671868	7.28457	6.8435		5.450634			5.505651	6.758103	6.765594		6.257747			5.004991	6.726245	6.507118	6.852183	6.97846	6.795708	6.479056	6.514193	5.158283	5.310839	MLS000862182-01!Imazodan_RT5	INCHIKEY:VXMYWVMXSWJFCV-UHFFFAOYSA-N	C 13H 12N 4O	240.1	16.02	0
DHA (d5)_RT1		7.605744	7.703334		7.846514	6.978326			7.876235		7.766217			7.807996	7.968514	7.449389									DHA (d5)_RT1	INCHIKEY:MBMBGCFOFBJSGT-RPBOKJFVSA-N	C 22H 32O 2	333.3	15.97	0.55
Retapamulin_RT2								7.360676														6.880305			Retapamulin_RT2	INCHIKEY:STZYTFJPGGDRJD-FAJFTSBPSA-N	C 30H 47NO 4S	517.3	9.74	0.53
PG(19:1(9Z)/14:0)								6.28712					6.373861						5.646112	6.482114	6.760089	5.532504	6.465209	5.429851	PG(19:1(9Z)/14:0)	INCHIKEY:ZYOXAUPVEYXPCO-FMECKOKGSA-N	C 39H 75O 10P	734.5	14.87	0.05
2R-HpOTrE_RT3	6.824895	6.746681		6.747009		6.837232				6.918809										7.294842				7.069286	2R-HpOTrE_RT3	INCHIKEY:JFASLUAXMZUDIC-HWVTWIRUSA-N	C 18H 30O 5	326.2	8.58	0.71
Pelargonidin 3-(6''-malonylglucoside)-5-glucoside_RT2	6.233246	6.314348	6.685086	6.86517									5.09271	5.566552	6.139212			5.468622							Pelargonidin 3-(6''-malonylglucoside)-5-glucoside_RT2	INCHIKEY:BISLCTUMMICQQR-VGIJTUILSA-O	C 30H 33O 18	681.2	3.16	0.01
9,10-dichloro-octadecanoic acid_RT5	6.865978	8.05205	7.753037	6.606096	5.32664	6.026833	5.983332	7.524547	6.802577	7.05342		6.50823					7.056875	6.177108		7.106935	7.330819	5.509682			9,10-dichloro-octadecanoic acid_RT5	INCHIKEY:IOVDLGFDMIRNLE-UHFFFAOYSA-N	C 18H 34Cl 2O 2	352.2	15.89	0.03
4-Methyldibenzothiophene_RT4							6.481801	6.667551		6.639848	6.352263	6.835807							7.169913	6.688176	4.909346	7.111834	6.079412	6.828794	4-Methyldibenzothiophene_RT4	HMDB:HMDB40164	C 13H 10S	198.1	6.45	0
3_,5_,15_-O-triacetoxy-7_-O-benzoyloxy-14_-O nicotynoyloxymyrsinol					4.794523		5.446338	6.552013	5.859868	6.672397	6.533787	6.649	6.230833		4.61012		4.558696	5.870862	6.283655	6.623616	6.659866	5.218501	6.277719	6.571029	3_,5_,15_-O-triacetoxy-7_-O-benzoyloxy-14_-O nicotynoyloxymyrsinol	INCHIKEY:WWCPXZSRMMZWRD-FAXIRFPESA-N	C 39H 43NO 11	701.3	8.32	0
Methylmalonylcarnitine_RT1	6.069817	6.163671	6.210189	6.383905	6.737535	6.277461	6.129071	5.965624	6.37181	5.576786		5.354189	5.755078	6.065625	6.186038	7.09757	6.633327	6.458962	7.114352	6.678243	6.219883	6.208456	5.653025		Methylmalonylcarnitine_RT1	HMDB:HMDB13133	C 11H 19NO 6	261.1	1.21	0
Avocadene 2-acetate_RT4		6.697948		6.73624		6.287667	6.640483	6.414758	6.387256				6.782049		6.489652	6.831634	6.671218		6.724534	6.775067	6.372306	6.632966	6.571352	6.086729	Avocadene 2-acetate_RT4	HMDB:HMDB31044	C 19H 36O 4	328.3	11.93	0.3
N-butanoyl-lhomoserine lactone_RT4														6.564392							7.34992				N-butanoyl-lhomoserine lactone_RT4	INCHIKEY:VFFNZZXXTGXBOG-UHFFFAOYSA-N	C 8H 13NO 3	171.1	9.91	0.51
PE(16:0/16:1(9Z))_RT3	7.085189	7.470762	7.0747	7.355023		6.886793			7.197893					7.269047		6.640721	7.705094	7.32113				7.472739	8.263111	7.226082	PE(16:0/16:1(9Z))_RT3	HMDB:HMDB08924	C 37H 72NO 8P	689.5	14.98	0.01
N-palmitoyl serine_RT6		8.670288	8.030549	7.397444		7.866107	8.202755		8.038896	8.261436	7.752059	8.535267				7.962208		7.771928		8.147922		8.162496	8.179299		N-palmitoyl serine_RT6	INCHIKEY:BFVRFWIQTACAPT-KRWDZBQOSA-N	C 19H 37NO 4	343.3	16.11	0.35
(E)-2-Hexenyl (E)-7,9-decadienoate_RT4		7.900449		7.799738		7.172143			8.003545				7.573197	7.905152					8.213936						(E)-2-Hexenyl (E)-7,9-decadienoate_RT4	INCHIKEY:SBTGHFZCYIFQIH-OAPZVAQESA-N	C 16H 26O 2	250.2	10.99	0.68
MLS002154257-01!Diperodon hydrochloride537-12-2_RT2	6.987672	6.700097	4.485195	7.123006	6.865851	6.643922										6.462719	5.146924								MLS002154257-01!Diperodon hydrochloride537-12-2_RT2	INCHIKEY:OWULVAZDMWJBLB-UHFFFAOYSA-N	C 22H 28ClN 3O 4	433.2	2.92	0
Nonanoyl-CoA	7.602467	7.627882	7.662453	7.241182	7.329925	7.426182	7.711358	7.657759	7.636778	7.725066	7.414329	7.527525	7.166908	7.226075	7.360062	7.584871	7.706202	7.634852	7.801426	7.723137	7.684557	7.737939	7.713374	7.687351	Nonanoyl-CoA	HMDB:HMDB13028	C 30H 52N 7O 17P 3S	907.2	14.97	0
Tomentin 6,4'-diglucoside_RT6						6.853665								7.705871	6.894234	6.689077	6.697441								Tomentin 6,4'-diglucoside_RT6	INCHIKEY:UCUKHAYJFKBLBM-NPSWRWLGSA-N	C 29H 34O 18	670.2	9.54	0.12
4-Hydroxy-Benzotriazol_RT3				8.458913		8.269915				7.723258	6.707334						7.908238		7.881071		7.80513		7.723468	7.699902	4-Hydroxy-Benzotriazol_RT3	INCHIKEY:NPZTUJOABDZTLV-UHFFFAOYSA-N	C 6H 5N 3O	135	11.55	0.21
PS(P-18:0/0:0)_RT4			6.164008			5.30443		5.902352	8.047647	4.705554				4.489973		5.746324	7.448995	6.565464		5.018323					PS(P-18:0/0:0)_RT4	INCHIKEY:HKSNQYPDFLKXEB-CMMNMCQRSA-N	C 24H 48NO 8P	509.3	13.96	0.03
Cluster of HALOMETASONE MONOHYDRATE_RT1	6.434122	8.387134	8.44024	8.439857	7.077807	8.261984	7.115397	6.883169	6.95998	6.590963	6.184035	5.608134		6.423699	6.452251	8.486741	8.579782	8.604682	7.883037	5.974125	6.308745	6.644238	6.697044	5.598971	Cluster of HALOMETASONE MONOHYDRATE_RT1	INCHIKEY:GGXMRPUKBWXVHE-MIHLVHIWSA-N	C 22H 27ClF 2O 5	444.2	1.17	0
HALOMETASONE MONOHYDRATE_RT1	6.434122	8.387134	8.44024	8.439857	7.077807	8.261984	7.115397	6.883169	6.95998	6.590963	6.184035	5.608134		6.423699	6.452251	8.486741	8.579782	8.604682	7.883037	5.974125	6.308745	6.644238	6.697044	5.598971	HALOMETASONE MONOHYDRATE_RT1	INCHIKEY:GGXMRPUKBWXVHE-MIHLVHIWSA-N	C 22H 27ClF 2O 5	444.2	1.17	0
Tamsulosin hydrochloride_RT1		6.814134	6.468306	6.934428		7.210482								6.423699		6.92857	7.274202		7.200224						Tamsulosin hydrochloride_RT1	HMDB:HMDB42022	C 20H 29ClN 2O 5S	444.1	1.21	0.23
oleanolic acid 3-O-beta-D-glucosiduronic acid	7.264038	7.187794	7.403751	6.854701	6.936621	7.427755							7.19839	7.488291	7.404956	7.829161	6.932552	7.4082							oleanolic acid 3-O-beta-D-glucosiduronic acid	INCHIKEY:IUCHKMAZAWJNBJ-SKAGHIOJSA-N	C 36H 56O 9	632.4	14.36	0
LysoPE(20:3(11Z,14Z,17Z)/0:0)	6.963568	6.847245	6.93223	6.629333	6.877058	6.377747	7.064201	7.462929	7.194097	7.659967	7.085612	7.61399	6.924563	7.026341	6.716147	6.501355	7.021451	6.443321	7.822237	7.345388	7.526292	6.901223	7.193697	6.870261	LysoPE(20:3(11Z,14Z,17Z)/0:0)	HMDB:HMDB11514	C 25H 46NO 7P	503.3	10.93	0
Cytochalasin Opho_RT4										6.089663							6.385381	6.578541							Cytochalasin Opho_RT4	HMDB:HMDB35366	C 28H 37NO 4	451.3	15.24	0.03
MLS001142747-01!	6.238258	5.113325	6.327917	4.833059	6.298518	6.242378	6.694948	6.704691	6.52325	6.717866	6.41524	6.671719	6.208444	6.588061	6.384014	6.725373	6.628915	6.406374	5.600355	6.411732	5.594749	6.57564	6.548474	6.808861	MLS001142747-01!	INCHIKEY:DLLZYSNYQLEBDM-HAWMADMCSA-N	C 26H 28N 4O 5	476.2	15.58	0.07
DG(16:0/18:3(9Z,12Z,15Z)/0:0)_RT1				6.636177										6.833181	6.430907				5.108567	4.809564	4.517508	4.886748	4.930177		DG(16:0/18:3(9Z,12Z,15Z)/0:0)_RT1	HMDB:HMDB07105	C 37H 66O 5	590.5	16.42	0.14
MLS001142777-01!					5.083952		6.959629	7.202094	7.17608	7.220389	7.568473	6.949331		5.888352	5.754812	4.682528	5.965112		7.425596	7.24257	6.622413	7.178886	7.232249	7.205833	MLS001142777-01!	INCHIKEY:VOZWTVJISAVWFI-QMTYFTJSSA-N	C 26H 28N 4O 4	460.2	10.94	0
Pubescenol_RT2					6.757524																				Pubescenol_RT2	HMDB:HMDB30085	C 28H 42O 6	474.3	12.25	0.47
10Z-Dodecen-1-ol_RT6		7.79734			7.960299																				10Z-Dodecen-1-ol_RT6	INCHIKEY:JLQAHGGMRAJUMJ-IHWYPQMZSA-N	C 12H 24O	184.2	22.65	0.55
1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol_RT1		6.931397		6.584437	6.980492	7.866422	7.217613		7.483437	6.741936			7.230651	7.697941	7.776637	8.247118		8.370679		7.2813	7.362117				1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol_RT1	INCHIKEY:XLOOAPQXGQUZDQ-FLOOHNOFSA-N	C 31H 48O 3	468.4	12.22	0.1
10'-Apo-beta-caroten-10'-al_RT1	6.685221	6.74007					6.272275	6.249555	6.255128		6.230679	4.99985		6.49241	4.805535				5.981526	4.047951	5.220384	5.324746	4.624051		10'-Apo-beta-caroten-10'-al_RT1	HMDB:HMDB36887	C 27H 36O	376.3	8.99	0.08
G1Cer 26:1		5.297931	6.798229											4.239749											G1Cer 26:1	INCHIKEY:FRXUESZVBPCRHN-MSFKILACNA-N	C 32H 61NO 8	587.4	16.07	0.04
Trilostane_RT2	6.998567	7.440233		6.181012	6.495748	6.330262	7.146616	7.808176	7.600945	7.493229	7.39837	6.933676	7.683649	7.576458	7.531833	6.953092	7.394256	7.17803	8.147699	7.537493	7.100142	7.16966	7.925635	7.774534	Trilostane_RT2	HMDB:HMDB15240	C 20H 27NO 3	329.2	15.14	0.01
9K,12,13-diHODE_RT16							6.95096	7.819545		7.059525															9K,12,13-diHODE_RT16	INCHIKEY:PLHUEKVESBJIRC-MKZMYESJSA-N	C 18H 30O 5	326.2	17.52	0.18
N-(3-Furanylmethyl)-5Z,8Z,11Z,14Z-eicosatetraenamide_RT1	7.14485	6.618047	6.633787		6.661236	6.527388	6.31853	6.41513	6.62411	6.562299	6.142875	6.087984	6.616423	6.883421	6.882505	6.755783	6.758427	6.752932	6.681032	6.772231	6.74172	6.62133		6.417544	N-(3-Furanylmethyl)-5Z,8Z,11Z,14Z-eicosatetraenamide_RT1	CASNO:390824-20-1	C 25H 37NO 2	383.3	9.31	0.08
Lignoceryl alcohol_RT1			6.958665												6.952197										Lignoceryl alcohol_RT1	INCHIKEY:TYWMIZZBOVGFOV-UHFFFAOYSA-N	C 24H 50O	354.4	15.23	0.56
22:3(5Z,9Z,19Z)(13Me,17Me,21Me)_RT3												6.801832						7.819225						7.809835	22:3(5Z,9Z,19Z)(13Me,17Me,21Me)_RT3	INCHIKEY:LHDXYOPBJYRNES-TZPWFZHASA-N	C 25H 44O 2	376.3	16.26	0.6
Novobiocin_RT1	6.400041		7.275002	7.346924	7.085238		7.200174	6.790261	6.670985		7.693019	6.89713			6.610683	6.713443	7.153709	6.882668		6.665207	6.765964	6.993195	7.189427		Novobiocin_RT1	HMDB:HMDB15185	C 31H 36N 2O 11	612.2	9.7	0.74
PE(P-19:1(12Z)/0:0)_RT2	6.8742	7.090427	6.76885	6.659924	7.286198	7.269037	5.893682		7.215969	5.757194				6.58901		7.3317	7.401997	7.435725	6.553645	6.964438	7.012065	6.464223			PE(P-19:1(12Z)/0:0)_RT2	INCHIKEY:QKXTUVCRMVYDML-IPCSYXIDSA-N	C 24H 48NO 6P	477.3	14.84	0
MLS001304004-01!Norethindrone Acetate_RT2																				7.241753				7.152253	MLS001304004-01!Norethindrone Acetate_RT2	INCHIKEY:IMONTRJLAWHYGT-FJMAIUEKSA-N	C 22H 28O 3	340.2	12.01	0.56
Hydratopyrrhoxanthinol																			6.287748						Hydratopyrrhoxanthinol	HMDB:HMDB36842	C 37H 48O 6	588.3	11.05	0.47
Cyazofamid										4.358985	5.436619													6.454876	Cyazofamid	CASNO:120116-88-3	C 13H 13ClN 4O 2S	324	6.47	0.46
Alpha-Pinene-oxide_RT10														8.819633											Alpha-Pinene-oxide_RT10	HMDB:HMDB03667	C 10H 16O	152.1	28.86	0.47
PI(21:0/20:3(8Z,11Z,14Z))			6.474357							4.854816			7.577702	5.728199	6.354097				5.021011	4.795017					PI(21:0/20:3(8Z,11Z,14Z))	INCHIKEY:CIRRTKJOYYTACY-JGOZHICYSA-N	C 50H 91O 13P	930.6	16.17	0
Robustone_RT1	8.347746	8.885189	9.134285	8.617655	9.260122	8.62228	10.22062	10.5095	10.20856	10.58226	10.0965	10.42729	10.24865	9.674758	10.02992	9.638824	8.966112	8.835328	10.18753	10.28551	10.33626	10.40332	10.29661	10.3461	Robustone_RT1	INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N	C 21H 16O 6	364.1	1.36	0
Stearoyllactic acid_RT4		7.981312	7.790581			8.00122																			Stearoyllactic acid_RT4	INCHIKEY:QMGGUIASDZZMHS-UHFFFAOYSA-N	C 21H 40O 4	356.3	15.67	0.17
Perindopril Erbumine (Aceon)	6.772453	6.706325	6.691258	6.618247	6.729468	6.680338	6.369934	6.4453	6.544199	6.64493	6.326848	6.366849	6.67329	6.689781	6.642124	6.798117	6.84747	6.821162	6.761145	6.538349	6.627688	6.720017	6.610052	6.348433	Perindopril Erbumine (Aceon)	INCHIKEY:IYNMDWMQHSMDDE-MHTJXUMGSA-N	C 23H 43N 3O 5	441.3	9.85	0.01
GalCer(d16:1/23:0)_RT2							7.283973													7.802001					GalCer(d16:1/23:0)_RT2	INCHIKEY:MSZQSWVREFSSOB-GENNDGNJSA-N	C 45H 87NO 8	769.6	16.77	0.52
12-heptadecynoic acid_RT5																6.884949	7.686166					7.409439			12-heptadecynoic acid_RT5	INCHIKEY:IBUAUJXYADRLIN-UHFFFAOYSA-N	C 17H 30O 2	266.2	11.06	0.27
PC(8:0/0:0)	5.693006	5.966492	7.224341	6.120737	6.240022	5.843964	6.62891	7.60069	6.605727	7.570474	6.907694	7.189259	6.273446	6.908159	7.09121	5.735756	5.376277	5.380732	7.071706	6.895036	7.2323	7.095392	7.013293	5.91647	PC(8:0/0:0)	INCHIKEY:ZVPMBHRQDPDKEF-OAHLLOKOSA-N	C 16H 34NO 7P	383.2	6.49	0.01
Amorolfine Hydrochloride_RT4									6.801178	7.604621							7.493198			7.184731					Amorolfine Hydrochloride_RT4	INCHIKEY:XZKWIPVTHGWDCF-KUZYQSSXSA-N	C 21H 36ClNO	353.2	10.7	0.71
MLS001141072-01!(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2-ethylphenyl)-5-oxopyrrolidine-2-carboxamide_RT4					5.680164		7.285286	7.084721		6.816243	6.657372	7.270922			6.781117	7.337339	6.908154	6.915544	7.215147	7.315521	7.406234	7.371038	7.236838	7.860841	MLS001141072-01!(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2-ethylphenyl)-5-oxopyrrolidine-2-carboxamide_RT4	INCHIKEY:VGHLOPVTFSOVQA-CISYCMJJSA-N	C 23H 24N 2O 6	424.2	12.27	0
PE(18:0/13:0)	5.867606	5.954086	5.111278		5.567381	5.859588			6.684271			5.696946	6.388003	7.099936	6.315726	6.080489	6.809639	6.824589	5.294996	3.950685		5.138847			PE(18:0/13:0)	INCHIKEY:NXKFDBCUJRQBRH-UUWRZZSWSA-N	C 36H 72NO 8P	677.5	7.51	0.03
Phylloquinol_RT7				7.029119	6.884812	7.198501			7.71867		6.725017		7.840585		7.462723				7.162244	7.100492	7.109394	6.810605	6.714425	6.914268	Phylloquinol_RT7	HMDB:HMDB60502	C 31H 48O 2	452.4	16.53	0.1
5-hydroxy-tetradecanoic acid_RT3							7.004098	6.975869		5.990654		5.85283							6.609557	6.670804	4.580893	6.895214	6.689247	7.087278	5-hydroxy-tetradecanoic acid_RT3	INCHIKEY:RIOQEURNPLKGHG-UHFFFAOYSA-N	C 14H 28O 3	244.2	16.68	0
Neodiospyrin_RT1	6.615215	6.628838	6.390072	5.858665	5.867754	5.563396							5.357365	5.879349	6.522731	4.967076	6.081728	6.126204	5.954337	3.954928					Neodiospyrin_RT1	HMDB:HMDB29538	C 22H 14O 6	374.1	2.73	0
4-O-alpha-Cadinylangolensin_RT2	6.940926	7.15065	7.458612	7.338281	8.059144	7.422633	5.982239		7.061159	6.115407			6.969675	7.340786	7.205274	7.895926	7.103042	6.523395	6.297674	6.75169	6.922079	6.575356	6.365828	5.450644	4-O-alpha-Cadinylangolensin_RT2	INCHIKEY:RVLYYCCWEKBFCF-KFEYKLBZSA-N	C 31H 40O 4	476.3	10.57	0
TG(12:0/18:0/18:0)[iso3]			7.061304	6.82484	7.062102	6.545682	6.100216	7.448355	6.373368	7.45878		7.190053		7.096251	7.056665		7.144218	6.693951	6.149359	6.633818	7.343825	6.363839	7.279706	7.122307	TG(12:0/18:0/18:0)[iso3]	INCHIKEY:YLQQLZOJRAJYEL-QSCHNALKSA-N	C 51H 98O 6	806.7	9.92	0.94
Pandamarilactone 1	6.406419	6.236057	6.050274	6.52685	6.241668	6.057922	5.355272	5.11677	5.33538					6.631151	6.560525	6.616304	6.82755	6.946955	6.024636	5.195081		5.186811			Pandamarilactone 1	HMDB:HMDB39765	C 18H 23NO 4	317.2	1.19	0
N-Acetyl-S-geranylgeranyl-L-cysteine_RT3	4.664222							4.456777				6.274295		4.566558			4.853021	4.420692	6.553718				4.909318		N-Acetyl-S-geranylgeranyl-L-cysteine_RT3	CASNO:139332-94-8	C 25H 41NO 3S	435.3	10.76	0.82
Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT5	6.416286													6.70083	5.851113							4.607921			Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT5	HMDB:HMDB38329	C 20H 31NO 14	509.2	10.82	0.13
Pentagastrin	4.280837				5.447646		5.312498	6.707968	6.669372	6.925624	6.617546	6.375675		5.695013	5.846923				6.751997	6.505575	6.507802	6.699058	5.180654	4.715565	Pentagastrin	HMDB:HMDB14329	C 37H 49N 7O 9S	767.3	9.78	0
4-Methyl-1-phenyl-2-pentanol_RT1									7.679977				7.453547	8.102856				8.422979							4-Methyl-1-phenyl-2-pentanol_RT1	HMDB:HMDB31568	C 12H 18O	178.1	7.5	0.46
Glu-Met-Arg_RT2			8.118437					7.655594				6.749617		8.100679		6.989759					7.610225				Glu-Met-Arg_RT2	INCHIKEY:AOCARQDSFTWWFT-UHFFFAOYSA-N	C 16H 30N 6O 6S	434.2	7.83	0.86
Grossamide_RT1																						6.479171			Grossamide_RT1	HMDB:HMDB40370	C 36H 36N 2O 8	624.2	8.99	0.47
Phosphoramidon_RT4		4.775509					7.070163	7.145797	6.705747	7.606244		7.041348		6.950843	6.468058		4.5334		6.991558	6.953952	7.2065	7.57514	7.277477	6.734075	Phosphoramidon_RT4	CASNO:36357-77-4	C 23H 34N 3O 10P	543.2	11.41	0
Ginsenoyne A	6.121064	6.40685	6.103205	5.326241	5.329752		6.341417		6.423132	6.468941	6.309907	6.35477		5.908386	6.119347		6.23907	6.192161			6.770906	6.272961	6.333884	5.689821	Ginsenoyne A	HMDB:HMDB39107	C 17H 22O 2	258.2	16.09	0.34
C19 Sphingosine-1-phosphate_RT4	7.165234	8.247103	7.901735	7.597131		6.386753	7.538495	7.684221	7.724943	7.984349	7.682475	8.035667			6.449293		7.584579	7.405664	7.33883	7.674796	7.386616	7.713726	7.123445	7.83227	C19 Sphingosine-1-phosphate_RT4	INCHIKEY:ZWOGUYCCVIDLTK-OVMWUVNSSA-N	C 19H 40NO 5P	393.3	16.11	0.01
(-)-Nopol_RT7						8.241005						8.309906				8.362932				8.638544					(-)-Nopol_RT7	HMDB:HMDB30002	C 11H 18O	166.1	23.85	0.73
Calonectrin	6.726386	6.671906	6.663935	6.928764	6.983566	6.658933	6.084674	5.555511	5.854526	4.948473	5.286475	5.092761	5.775658	6.172743	5.673597	6.761782	6.324979	6.675466	5.769192	5.402063	5.989943	5.474017	4.92971		Calonectrin	HMDB:HMDB34915	C 19H 26O 6	350.2	1.16	0
Ophirasterol	7.112483	6.53541	7.563001	6.273237	6.48254	6.709393	5.563881			4.386365			7.109598	6.894162	6.245874	6.844059	6.988225	6.872265							Ophirasterol	INCHIKEY:STYBCRIYKHUQIP-XGWSJNJFSA-N	C 31H 50O	438.4	16.03	0
triazolopyridinone epoxide_RT1	7.161335	7.123369	8.389626	7.171845	7.412136	6.567618	4.827773	6.175971			5.173554		7.343211	8.267916	8.440022	6.473456	6.811075	6.796254		7.554652	6.637105		5.709249		triazolopyridinone epoxide_RT1	HMDB:HMDB61059	C 19H 22ClN 5O 2	387.1	6.65	0
5'-Carboxy-gamma-chromanol_RT1	8.400931				8.432656	8.263347				8.588488			8.344526	8.437647		8.450276		8.694292							5'-Carboxy-gamma-chromanol_RT1	HMDB:HMDB12799	C 18H 26O 4	306.2	8.42	0.33
PS 41:8	6.304707	6.61064	6.60763	6.451003	6.507218	6.572166							6.337416	6.471674	6.344061	5.859894	5.498123	6.260685		4.966364	5.008109	4.816668			PS 41:8	INCHIKEY:XXKOKNXNWHYLDZ-GXEYDRPOSA-N	C 47H 76NO 10P	845.5	13.83	0
Evasterioside D_RT5												6.790177												7.073199	Evasterioside D_RT5	INCHIKEY:NJUBTRJEDROBQK-NDCCWVCPSA-N	C 33H 58O 10	614.4	15.74	0.54
SQDG 26:5		7.898232					7.133663	7.072666		7.100262	6.907433	6.591293	7.442513	8.026234					6.79803	6.782892	6.903856	6.88828	6.980836	6.626421	SQDG 26:5	INCHIKEY:PZOLUMKXBMABJA-KFPDLNRJSA-N	C 35H 56O 12S	700.3	12.34	0.34
16-HpOTrE_RT10	8.75616					8.635337			7.63299	6.817948		7.678221		8.91029		7.915723	8.323595	9.104753	7.416646	7.906466	8.197845	7.296381	7.77006		16-HpOTrE_RT10	INCHIKEY:RKSYUYCKHRVFNL-HSZHZUSHSA-N	C 18H 30O 4	310.2	10.99	0.52
Diosbulbinoside F_RT1							6.875518	5.773659	6.007719	6.123764					5.999182				6.267474			5.004325			Diosbulbinoside F_RT1	HMDB:HMDB36783	C 26H 34O 12	538.2	2.35	0.05
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide_RT3		5.72699					7.392949	6.882343	6.914864	8.002336	7.799299	7.783587						4.758752		6.921206			6.806648	7.806244	cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide_RT3	HMDB:HMDB60455	C 6H 3ClO 4	174	23.39	0
Darifenacin_RT2	4.870287	4.743541	5.677953		6.604427	5.477823			5.567935				5.849053	7.03649	6.55794	6.96214	6.037793	4.801612							Darifenacin_RT2	HMDB:HMDB14639	C 28H 30N 2O 2	426.2	11.43	0.01
PC(O-14:0/O-14:0)_RT1	7.244122	7.291719			7.083222		7.523122	7.21841	6.863842		5.594603			6.948068	7.303774	5.851791	7.029986	7.338531	7.214746		7.618281	7.667495	7.554987	7.303463	PC(O-14:0/O-14:0)_RT1	INCHIKEY:DAYFLFDXFQCPCQ-PSXMRANNSA-N	C 36H 76NO 6P	649.5	16.58	0.14
CerP 37:1_RT1																						6.133475	7.12685		CerP 37:1_RT1	INCHIKEY:FUPIXNFLRRXAMP-RQDJVNCUSA-N	C 37H 74NO 6P	659.5	15.17	0.15
alpha-Bergamotenol_RT5	7.991485				7.979995																				alpha-Bergamotenol_RT5	HMDB:HMDB36402	C 15H 24O	220.2	22.61	0.56
3-Deoxyvitamin D3	6.822788	7.019972	6.792732	6.419431	6.832119	7.182571	5.281045		5.379023	6.679615	6.297276		5.875469	6.347508	6.406258	6.7439	6.98963	6.875661	6.906787	6.805007	7.130953	6.940969	4.585644		3-Deoxyvitamin D3	INCHIKEY:FXKMDILIEQILCA-VDVRBEGSSA-N	C 27H 44	368.3	15	0.02
1-Isothiocyanato-7-(methylthio)heptane_RT1	7.654457	7.52442	7.554622	7.635679	7.639834	7.471238	7.341456	7.215631	7.307697	7.243231	7.067381	6.980969	7.000196		7.394363	7.551044	7.911444	7.735092	7.442617	7.315928	7.300102	7.199745	7.037117	7.948576	1-Isothiocyanato-7-(methylthio)heptane_RT1	HMDB:HMDB38440	C 9H 17NS 2	203.1	1.19	0.02
Grepafloxacin_RT2	6.868914	6.979686	6.956458	7.107491	6.816947	6.672783	7.147728	7.457941	7.135416	7.294684	7.017055	7.210653	6.982576	7.191741	7.150746		7.61925	7.046479	7.174109	7.309397	7.1741	7.156549	7.452469	7.160506	Grepafloxacin_RT2	HMDB:HMDB14509	C 19H 22FN 3O 3	359.2	16.57	0.48
6-Hydroxydelphinidin 3-(6-malonylglucoside)_RT1	6.802897		6.420763	6.381717	6.506678	5.561596																			6-Hydroxydelphinidin 3-(6-malonylglucoside)_RT1	INCHIKEY:QXFOCULEMPJHGO-UYPISYCGSA-O	C 24H 23O 16	567.1	1.2	0.01
Ethyl phenylglycidate_RT2	8.300601							7.185709	6.901924																Ethyl phenylglycidate_RT2	HMDB:HMDB31623	C 11H 12O 3	192.1	7.38	0.45
KB 2_RT4		6.773137	6.938373	6.715627	7.221196	6.864357	7.809592	7.648389	7.624071	7.654983	7.385631	7.635384		6.8357	7.20808	7.202218	7.090793	7.317557					7.653789	7.629128	KB 2_RT4	HMDB:HMDB33666	C 25H 26O 8	454.2	12.3	0
Dibenzyl disulfide_RT1	6.962348	7.002619	7.18726	7.180602	7.30307	7.087449	7.084926	7.151513	6.848434	7.247363	6.873178	7.229451	7.152659	6.97295	7.088251	6.489815	7.492727	7.219515	7.56093	8.096278	7.517272	7.617218	7.218633	6.881082	Dibenzyl disulfide_RT1	HMDB:HMDB32077	C 14H 14S 2	246.1	1.15	0.11
Leucocyanidin_RT2	7.077326	7.017051	7.336522	6.799986		6.932982	5.329538	6.594795	6.556612	6.900652	5.190554	5.801877		7.175098	7.637021	6.762629	6.871824	6.8617		3.964981		4.255279	5.206346	5.792424	Leucocyanidin_RT2	INCHIKEY:SBZWTSHAFILOTE-SOUVJXGZSA-N	C 15H 14O 7	306.1	2.24	0.05
Spirolide E_RT2	6.593979	6.576802	7.618349	5.319138	6.303113	5.423551		6.408877		6.260242	5.865993	6.305005	6.352165	6.471988	6.450861	6.230751	6.303226	5.585886	5.849778	4.941371	5.217512				Spirolide E_RT2	HMDB:HMDB30494	C 43H 67NO 8	725.5	15.89	0
DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT5							6.244543	7.164177	5.704526	4.708706				6.890821			6.836191	5.168247	7.474751	7.519506	7.873389	7.826452	8.12251	7.419817	DG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT5	INCHIKEY:BBHULGPKYCCBME-AXCVOLLUSA-N	C 36H 60O 5	572.4	15.93	0
MLS002153445-01!							5.955983	6.458842	6.190818	5.33075	6.542578	5.951496			4.581727				6.5592	5.963345	6.115861	5.439981	5.480925	5.306387	MLS002153445-01!	INCHIKEY:RMEDXOLNCUSCGS-UHFFFAOYSA-N	C 22H 22FN 3O 2	379.2	7.97	0
PC(o-18:2(9Z,12Z)/22:0)			6.576434	6.329741	6.539882				6.660298	6.912662	6.540067			5.421852	6.12036		6.325807	6.513381	6.936523		6.758818		6.877045		PC(o-18:2(9Z,12Z)/22:0)	HMDB:HMDB13437	C 48H 94NO 7P	827.7	15.9	0.93
1,2,4,5,7-Pentathiocane_RT5										7.447345	6.896179	7.29026												7.661408	1,2,4,5,7-Pentathiocane_RT5	HMDB:HMDB39431	C 3H 6S 5	201.9	14.56	0.04
PS 32:6_RT3				7.189234		7.298803		7.54008									7.333243			6.833205	7.669665		7.127754		PS 32:6_RT3	INCHIKEY:JOTFXJUAYJALOP-WTNPHUQANA-N	C 38H 62NO 10P	723.4	10.53	0.57
Scleroglucan	7.419316	7.203953	7.074732	6.787968	6.582484	6.831514							6.747816	6.980077	6.991292	6.327171	6.890086	6.500898							Scleroglucan	HMDB:HMDB29948	C 24H 44O 20P 2	714.2	6.83	0
MLS002154202-01!Nalbuphine hydrochloride23277-43-2_RT1	8.555188	6.147839	8.5776	6.345569	6.503201	6.106592							5.090237	5.496312	5.776594	5.21464	5.991953	5.562442							MLS002154202-01!Nalbuphine hydrochloride23277-43-2_RT1	INCHIKEY:YZLZPSJXMWGIFH-UJMXEHAGSA-N	C 21H 28ClNO 4	393.2	1.18	0
Granisetron_RT4			6.019307		6.40306				6.782024	7.047302	6.224589	6.626728				5.595907		5.651607	7.267129		7.593485	7.110919	6.960598	6.570577	Granisetron_RT4	CASNO:109889-09-0	C 18H 24N 4O	312.2	15.52	0.03
1-(beta-D-Glucopyranosyloxy)-3-octanone_RT1	6.711411	6.571746	6.888618	6.585056	6.440945	6.719556	5.370591						6.353078	6.744096	6.652604			5.630455	5.013384	5.68371	5.529841				1-(beta-D-Glucopyranosyloxy)-3-octanone_RT1	HMDB:HMDB31315	C 14H 26O 7	306.2	3.17	0
MLS001140673-01!_RT2	7.004434	6.997163	6.96664	7.342131	7.271369	7.13752	7.465528	7.203331	6.842848	7.701606	7.357913	7.390093	7.412418	6.942125	7.216822	6.967048	7.269549	6.773727	7.721423	7.602349	7.674348	7.515078	6.908247	6.737719	MLS001140673-01!_RT2	INCHIKEY:AEFNHJDBIBMLSP-AQTMLSCTSA-N	C 32H 28N 4O 6	564.2	11.04	0.03
MLS001142411-01!1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT2										6.07121	5.115346	6.666545										4.862079		6.852468	MLS001142411-01!1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT2	INCHIKEY:VOGUXYYEECPXQO-YJBOKZPZSA-N	C 22H 34N 4O 4S	450.2	10.53	0.02
7Z,9Z,12Z-octadecatrienoic acid_RT7	8.762875	7.506607	8.466194	8.525974										8.180025		8.54498									7Z,9Z,12Z-octadecatrienoic acid_RT7	INCHIKEY:RTILLKWKMLNKLK-NOVKEFSLSA-N	C 18H 30O 2	278.2	11.01	0.18
24R-Cholest-5-en-3beta,7-alpha,24-triol_RT1								6.385077												6.766238			5.435591		24R-Cholest-5-en-3beta,7-alpha,24-triol_RT1	INCHIKEY:ZNCHPOYZMVVJCK-DQESUHKRSA-N	C 27H 46O 3	418.3	12.11	0.59
Gatifloxacin_RT5	6.179292	5.293789		5.128027	6.347704	5.541397	6.802124	6.679719	6.549096	6.345081	7.025875	7.331125		6.414957	6.660009	4.679246	4.744413		7.036801	6.003081	6.646452	6.628887	5.373062	5.054054	Gatifloxacin_RT5	HMDB:HMDB15178	C 19H 22FN 3O 4	375.2	11.39	0.02
Oxeladin_RT1	6.939134	6.912076	6.691567	7.011801	7.064147	6.756568		4.488602	6.677597	5.24669		6.654829	6.987306	7.221605		6.890299	7.363322	7.181528	6.543182	6.598303	6.414069	6.956229	6.825888	4.713629	Oxeladin_RT1	CASNO:468-61-1	C 20H 33NO 3	335.2	9.49	0.19
Ellipticine_RT2	6.338547		5.261025		5.103838		7.217298	7.250153	6.809207	7.060147	5.350392	7.297547			4.929856	6.071082			6.966345	7.220867	7.159133	7.826112	6.96677		Ellipticine_RT2	CASNO:519-23-3	C 17H 14N 2	246.1	16.14	0.01
MLS001140958-01!4-[[[2-(2-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid_RT4														7.178532											MLS001140958-01!4-[[[2-(2-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid_RT4	INCHIKEY:XYKMEDUGXHOUKH-UHFFFAOYSA-N	C 25H 25NO 6	435.2	7.33	0.47
Oxyphenonium_RT1	7.274674	7.185508	7.18995	7.035431	7.504869	7.24718							7.380216		7.283002	6.879285	7.380974	7.329314							Oxyphenonium_RT1	HMDB:HMDB14364	C 21H 34NO 3	348.3	6.82	0
N-Hexadecanoyl-L-homoserine lactone_RT10			7.343608		7.497622	7.17665	7.287221		8.25633	7.423481					6.524212	7.362806	7.921904		7.704578	7.549244	7.46722	6.999988	6.783614	6.994622	N-Hexadecanoyl-L-homoserine lactone_RT10	CASNO:87206-01-7	C 20H 37NO 3	339.3	14.95	0.34
MLS000860046-01!Nocodazole				5.181541	6.004013		6.620429	5.756557	6.209701	6.43429		5.859868							6.27048	5.987975	4.642341	6.595728	6.204035	6.47924	MLS000860046-01!Nocodazole	INCHIKEY:KYRVNWMVYQXFEU-UHFFFAOYSA-N	C 14H 11N 3O 3S	301.1	0.99	0
MLS001066367-01!2-Fluoroadenosine_RT1	6.756433	6.802961	7.180754	6.853102	6.964358	6.481495	6.813017	6.665924	6.739138	6.704605	6.302891	6.287873	6.314358	6.51808	6.710439	6.728648	7.067637	6.770872	6.107185	6.239025	6.022301	6.565947	6.466423	5.867883	MLS001066367-01!2-Fluoroadenosine_RT1	INCHIKEY:HBUBKKRHXORPQB-UUOKFMHZSA-N	C 10H 12FN 5O 4	285.1	1.21	0
D-Linalool 3-(6''-malonylglucoside)_RT1	6.857345	6.76507	6.97578	6.786811	7.234312	7.094059		5.419311		6.079034		5.494909	7.054601	6.724552	7.28921		6.468644	6.649921	4.189472	4.490208	5.235109	4.141753			D-Linalool 3-(6''-malonylglucoside)_RT1	HMDB:HMDB40729	C 19H 30O 9	402.2	6.69	0
Pachyrrhizone_RT1							7.457199	6.207602	7.323833	7.076466												6.710883			Pachyrrhizone_RT1	INCHIKEY:RZZBXVGBWLOHHV-CVEARBPZSA-N	C 20H 14O 7	366.1	4.12	0.03
Furosemide													7.673496												Furosemide	CASNO:54-31-9	C 12H 11ClN 2O 5S	330	1.24	0.47
Apigenin 7,4'-diglucuronide_RT1				6.605029	6.002487		7.141042	7.269218	6.957367	7.30886	7.302704	7.617695						7.392108	7.222145	7.300358	6.928908		7.171601	7.235695	Apigenin 7,4'-diglucuronide_RT1	INCHIKEY:QBUOTXXACHDTNW-PSXJXOKRSA-N	C 27H 26O 17	622.1	15.82	0
Phenylalanyl-Glutamate_RT2														7.243113											Phenylalanyl-Glutamate_RT2	HMDB:HMDB28994	C 14H 17N 2O 5	293.1	9.82	0.47
MLS002154128-01!Pivmecillinam hydrochloride32887-03-9_RT3	6.616583	7.606375	7.237214	7.29311	7.299239		7.034752	7.253698	6.402826	7.414963	6.698534	7.129938	7.082389	7.219779	7.309684	7.279578	7.564729	7.412954	7.32514	7.364542	6.540018	7.161318	4.643899	5.036405	MLS002154128-01!Pivmecillinam hydrochloride32887-03-9_RT3	INCHIKEY:UHPXMYLONAGUPC-WKLLBTDKSA-N	C 21H 34ClN 3O 5S	475.2	12.31	0.23
4-deoxyphorbol 12-acetate-13-isobutyrate (4-dPE B) / isolated from Euphorbia amygdaloides ssp semiperfoliata	6.69385	6.263342	6.85943	6.547611	6.554649	6.457864	7.046473	7.234989	7.045363	7.054452	6.801538	6.8657	6.811572	6.735731	6.673163	6.841926	7.06706	6.872743	7.173347	7.222967	7.257921	7.047775	7.159728	7.260869	4-deoxyphorbol 12-acetate-13-isobutyrate (4-dPE B) / isolated from Euphorbia amygdaloides ssp semiperfoliata	INCHIKEY:DFHAFZIZPJQODZ-IPAVJLQNSA-N	C 26H 36O 7	460.2	15.57	0
MG(18:3(6Z,9Z,12Z)/0:0/0:0)_RT15		9.292022	9.365095	8.670982	8.758172	8.537033	9.220203	9.462236	9.126974	9.463662	8.986908	9.403436	9.056088	8.76413	8.893284		9.106237	8.972089	9.121086	9.277267	9.433369	9.402841	9.346848	9.372165	MG(18:3(6Z,9Z,12Z)/0:0/0:0)_RT15	HMDB:HMDB11569	C 21H 36O 4	352.3	16.15	0.08
Ciprofibrate													5.380577	6.335174	5.325656			4.434523			5.386368	4.71097	5.039211		Ciprofibrate	CASNO:52214-84-3	C 13H 14Cl 2O 3	288	1.34	0
MLS001076085-01!Buspar_RT4	7.136782	7.56418	7.944665	5.59147	5.247993	5.383992	6.478407	6.666186	7.491529	7.307323	6.106746	7.896579				6.913202	7.041324	7.139764	7.089676	7.013631	6.655573	6.668418	6.159323	6.406176	MLS001076085-01!Buspar_RT4	INCHIKEY:RICLFGYGYQXUFH-UHFFFAOYSA-N	C 21H 32ClN 5O 2	421.2	16.11	0
1-Isothiocyanato-8-(methylthio)octane_RT5	7.222232	7.210402	6.817737	8.383619	6.934904	7.103831	7.208296	8.238605	7.49344	7.397705	7.356995	8.099606	6.908071	8.369118	6.64608	6.998239	8.121697	8.111413	8.365183	7.340181	8.27542	8.317961	8.265193	7.121434	1-Isothiocyanato-8-(methylthio)octane_RT5	HMDB:HMDB38447	C 10H 19NS 2	217.1	20.71	0.68
Docosanamide_RT3				5.1263		5.813118							6.385536	6.317858	5.881308			4.962831	6.047405	5.622576	5.679041	5.581057			Docosanamide_RT3	HMDB:HMDB00583	C 22H 45NO	339.4	20.72	0
Biotripyrrin-a_RT2		8.107963	8.633951	8.18391	8.636173	8.326007	9.855376	10.11028	9.723548	9.912222	9.910484	9.965715	9.015848	8.476136	8.848418	8.542117	8.550279	8.722759	9.986202	9.960956	10.00462	9.719214	9.71448	9.65584	Biotripyrrin-a_RT2	HMDB:HMDB03323	C 25H 27N 3O 6	465.2	7.11	0
2-Tetradecylcyclobutanone_RT3																				7.123988					2-Tetradecylcyclobutanone_RT3	HMDB:HMDB37517	C 18H 34O	266.3	23.78	0.47
Epicubenol_RT8				7.64663												8.338545						8.413321			Epicubenol_RT8	HMDB:HMDB37031	C 15H 26O	222.2	26.92	0.61
Theonellasterol B_RT2		4.749236	5.078814				6.891785	6.904417	6.919043	7.013842	5.483127	6.967041	6.828464	6.569872	6.624872	6.66535	4.240258	6.635374	6.88251	7.236316	7.364655	6.642699	6.863714	6.883298	Theonellasterol B_RT2	INCHIKEY:GCDLGQKWZFXBSJ-RWSIXSPXSA-N	C 30H 46O	422.4	20.45	0
lysoDGTS 26:3_RT1	5.462568			5.343565	5.824072	5.622463			5.681183					6.527412		6.62654	7.141584	6.629309		5.38183	5.623013	6.094053	4.916793		lysoDGTS 26:3_RT1	INCHIKEY:SCJJRAHSLNTFIO-YHTMAJSVNA-N	C 36H 65NO 6	607.5	9.78	0.01
Pinazepam					5.036479	6.147939	6.546811	7.135742	6.148367	6.748084	7.684257	6.801858	7.064775	7.169319	7.10497	6.595954	7.319597	7.463989	6.884259	7.420875	6.885481	7.397838	7.390085	7.32618	Pinazepam	HMDB:HMDB41988	C 18H 13ClN 2O	308.1	1.33	0
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene_RT4	6.983518	6.850997	6.721365	6.853714	7.228233	7.131271							6.792242	7.383759	6.856747	7.303235	7.199275	6.898026							1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene_RT4	HMDB:HMDB60329	C 20H 24N 4O 9S	496.1	9.16	0
N-cis-Caffeoyltyramine_RT3	6.583678	6.858504	6.716288	6.259538	7.017777	6.56316	7.234761	6.491438	7.001456	6.767239	5.374486	6.088304	7.281934	7.245153	7.33262	7.172874	6.214763	6.545301	6.560959	6.51306	6.635493	6.892953	6.736649	5.891337	N-cis-Caffeoyltyramine_RT3	HMDB:HMDB33026	C 17H 17NO 4	299.1	6.18	0.1
(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 9-glucoside_RT4	6.81232		7.271469	6.921909						6.73697		6.91341				7.063115	7.503162	7.164454				7.667737			(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 9-glucoside_RT4	HMDB:HMDB39978	C 16H 30O 8	350.2	7.24	0.09
Tetranor-PGEM-d6_RT2	5.538281	5.502336	5.083805	4.838096	5.435477								5.347779	6.479025	5.336105	5.847109	6.111507	6.126203							Tetranor-PGEM-d6_RT2	INCHIKEY:HEYYAAQQDGNHBU-HJQKXVDBSA-N	C 16H 22O 7	332.2	9.27	0
14,14,14-Trifluoro-11Z-tetradecenyl acetate_RT1			4.488275					5.613256		5.10737		5.88484	6.333244	6.377748	6.338396		6.17913	6.416981	6.417647	6.848955	6.590034	5.967134	6.454997	6.070159	14,14,14-Trifluoro-11Z-tetradecenyl acetate_RT1	INCHIKEY:QVAHKGHMXZIUOO-LUAWRHEFSA-N	C 16H 27F 3O 2	308.2	1.59	0
7,10-heptadecadiynoic acid_RT9																	7.567735								7,10-heptadecadiynoic acid_RT9	INCHIKEY:QOYXWEKJKKTXDY-UHFFFAOYSA-N	C 17H 26O 2	262.2	25.24	0.47
Limocitrin 3,7-diglucoside_RT3	7.071926	6.945519	6.624145												6.672707		6.762141								Limocitrin 3,7-diglucoside_RT3	INCHIKEY:ONQXOUJKDHFADF-OEHOLSQBSA-N	C 29H 34O 18	670.2	7.49	0
7Z-hexadecen-1-ol_RT2																		7.697011							7Z-hexadecen-1-ol_RT2	INCHIKEY:KKGMASVOOYPIGJ-KTKRTIGZSA-N	C 16H 32O	240.2	2.96	0.47
Pronestyl_RT4							6.975041	6.736788		6.282983	5.052745	6.306345	7.020919						7.181581	7.316061	6.82503	7.285045	6.557667	6.610072	Pronestyl_RT4	INCHIKEY:REQCZEXYDRLIBE-UHFFFAOYSA-N	C 13H 21N 3O	235.2	14.43	0
Neohesperidin dihydrochalcone_RT4	7.165643	7.255981	7.226685	6.9036	7.620284	7.554863	7.561215	7.754247	7.461661	7.858893	7.43192	7.676989	7.209406	7.400199	7.444861	7.273764	7.275334	7.258149	7.637685	7.364917	7.418362	7.030376	7.137873	7.383615	Neohesperidin dihydrochalcone_RT4	HMDB:HMDB30542	C 28H 36O 15	612.2	11.42	0.07
Isopiperolein B_RT1	6.823292	7.781839	7.267239	7.705545	7.08837	7.643018	7.892712	6.916083	6.798565	7.246681	6.809552	7.092971	6.680358	6.787868	7.62576	6.791939	6.85535	7.560431	7.516519	6.880778	6.979417	6.951556	7.946408	6.523039	Isopiperolein B_RT1	HMDB:HMDB33959	C 21H 29NO 3	343.2	7.05	0.95
3-Hydroxytetradecanedioic acid			5.675651		5.31917		6.746641	7.225631	6.828435	7.227457	6.408702	6.767743							7.293635	6.621491	7.062144	7.032595	6.494339	7.198297	3-Hydroxytetradecanedioic acid	HMDB:HMDB00394	C 14H 26O 5	274.2	15.69	0
Physagulin E		6.532056	6.983825			6.738536	6.626162	6.463205	6.491642	6.642828	6.83933	6.72232	6.66176			6.13647	6.155611	6.379287	6.65448	6.724001	6.240915	6.726575	6.619175	6.614995	Physagulin E	HMDB:HMDB39693	C 36H 50O 14	706.3	9.62	0.26
3-Oxo-alpha-ionol_RT2				8.293306								8.588009							8.779929			8.775435	8.691671		3-Oxo-alpha-ionol_RT2	INCHIKEY:MDCGEAGEQVMWPE-UHFFFAOYSA-N	C 13H 20O 2	208.1	9.59	0.27
Dimethicone_RT5	8.350899	8.303007	8.332086	8.562367	8.505764	8.238008	8.385703	7.630126	8.121535	8.311198	8.120629	8.17542	8.684275	8.5825	8.675282	8.170383	8.299904	8.300689	8.488681	8.447515	8.415854	8.475891	8.40193	8.323316	Dimethicone_RT5	HMDB:HMDB33532	C 6H 18OSi 2	162.1	19.64	0.01
PE(14:1(9Z)/P-18:1(11Z))_RT1										4.669624	5.432879	6.473704											5.835824		PE(14:1(9Z)/P-18:1(11Z))_RT1	HMDB:HMDB08885	C 37H 70NO 7P	671.5	10.62	0.04
Cyanidin 3-laminaribioside_RT2	5.902242	6.114761	6.427436	6.687581	6.236515	5.826799							6.667291	6.110454	6.660243		5.395945								Cyanidin 3-laminaribioside_RT2	HMDB:HMDB37996	C 27H 31O 16	611.2	6.54	0
PG 25:1_RT2		7.033943			7.248887	7.150918	6.921295	6.075859				4.550958	7.435838	7.676323			6.398056	6.515122	6.843254	6.838176			6.548798	6.191528	PG 25:1_RT2	INCHIKEY:VCSXSYYBRBAGCE-DFGKVQJWNA-N	C 31H 59O 10P	622.4	12.99	0.73
NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one_RT3	5.214555		6.10574					6.392878		7.128247		4.568383					5.360802	5.313106	6.884145	6.839406	6.421986	6.821751	6.783442	6.650968	NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one_RT3	INCHIKEY:JQHCHMRMIDGIBW-UHFFFAOYSA-N	C 14H 22O 5	270.1	17.23	0.01
1-Tetradecanoyl-2-sn-glycero-3-phosphate				5.108343			6.803616				6.803121					7.27288	7.027585	7.117086	4.907083	6.51204	6.276282		6.733037	7.230844	1-Tetradecanoyl-2-sn-glycero-3-phosphate	CASNO:65446-07-3	C 17H 35O 7P	382.2	16.13	0.03
Cefazolin								6.261858	6.030248		6.861326		6.33175							5.63842	4.612174	6.982761			Cefazolin	CASNO:25953-19-9	C 14H 14N 8O 4S 3	454	1.28	0.66
3-(Acetyloxy)-2-hydroxypropyl octadecanoate			6.937758		6.362716	5.738785			6.015049				5.108113	6.799413	5.461061	6.360864	6.459231	5.169563							3-(Acetyloxy)-2-hydroxypropyl octadecanoate	HMDB:HMDB59929	C 23H 44O 5	400.3	13.38	0.27
Periandrin V_RT1	6.176333	6.293141	5.462273	6.328494	6.276344												6.397621	6.37721		6.420938					Periandrin V_RT1	HMDB:HMDB39591	C 41H 62O 14	778.4	9.36	0.08
Cyclotetrasiloxane, octamethyl-_RT13	8.209775				8.212067														8.38808						Cyclotetrasiloxane, octamethyl-_RT13	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	22.8	0.65
Isochamanetin			5.978899				5.722882	6.832652	6.174612	6.809704	6.795008	6.336595	6.88082	6.246712	6.575518			6.898127	6.701073	7.293815		4.971206	5.886048	6.323182	Isochamanetin	INCHIKEY:KSBALECVCJXYHU-UHFFFAOYSA-N	C 22H 18O 5	362.1	2.83	0.07
Modafinil	6.562716	6.156175	6.394932	6.95475	6.926242	6.452265	6.249583	6.12393	6.079632	6.548014	6.519649	6.324532	6.631546	6.5061	6.707891	6.408175		6.575374	6.597986	6.595726	6.355041	6.289972	6.411262	6.055863	Modafinil	CASNO:68693-11-8	C 15H 15NO 2S	273.1	0.98	0.05
PI(20:2(11Z,14Z)/21:0)_RT2	6.746035							6.248775		4.385702							7.320598		6.416911	5.77381	6.423336	4.268266	5.107258		PI(20:2(11Z,14Z)/21:0)_RT2	INCHIKEY:RENTVGPAFHFFOA-DPSPLMKBSA-N	C 50H 93O 13P	932.6	19.22	0.22
Murrayazolinine_RT2	6.950535		7.220984										7.195035	7.002708											Murrayazolinine_RT2	HMDB:HMDB30183	C 23H 27NO 2	349.2	7.83	0.04
Methyl 2,4,6-trihydroxybenzoate_RT1	7.054462														6.742348					8.366329	7.965551				Methyl 2,4,6-trihydroxybenzoate_RT1	HMDB:HMDB29650	C 8H 8O 5	184	1.19	0.03
Pregnenolone, 3-sulfate, 4-(N,N-dimethylaminosulfonyl)-7-hydrazino-2,1,3-benzoxadiazole derivative	7.492903	7.27481	7.415766	7.009513	7.649824	7.386082	7.851192	7.842436	7.949193	7.362697	7.484591	7.751741	7.222541		7.707856		7.71521	7.244956	7.749073	7.740777	7.648347	7.636052	7.555912	7.347203	Pregnenolone, 3-sulfate, 4-(N,N-dimethylaminosulfonyl)-7-hydrazino-2,1,3-benzoxadiazole derivative	CASNO:164863-40-5	C 29H 41N 5O 7S 2	635.2	8.71	0.14
C16 Sphingosine-1-phosphate_RT5	7.177258		7.240719	7.583376	7.772535	7.644087		6.783175	7.695938		7.529458	7.341697	7.495019	7.612506	7.376334	7.834614	7.6844	7.309737	6.890815	7.198946	7.139023	7.261728	7.13511		C16 Sphingosine-1-phosphate_RT5	INCHIKEY:IQHNJQKWEMCXAD-YYZTVXDQSA-N	C 16H 34NO 5P	351.2	12.21	0.14
Anandamide (18:2, n-6)_RT7							6.554115		6.318826				5.342869		5.903701										Anandamide (18:2, n-6)_RT7	INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N	C 20H 37NO 2	323.3	14.3	0.03
N-Oleoylethanolamine_RT2								6.659456												4.426968					N-Oleoylethanolamine_RT2	CASNO:111-58-0	C 20H 39NO 2	325.3	14.54	0.49
Amorolfine Hydrochloride_RT1	7.265179	7.260755	7.077463	7.09337	7.432031							7.237821	7.224341	7.640419	7.333617		7.486895	7.642541	7.273553			7.392929	7.34236	6.816576	Amorolfine Hydrochloride_RT1	INCHIKEY:XZKWIPVTHGWDCF-KUZYQSSXSA-N	C 21H 36ClNO	353.2	9.26	0.13
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde_RT8								8.483183	8.339155	8.51116								8.542994			8.630114				2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde_RT8	HMDB:HMDB32540	C 11H 18O	166.1	25.21	0.58
MLS001158633-01!N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetamide_RT1							7.133039	7.490049	7.153269	6.287743	7.225186	6.694685			6.94809		6.074943	6.659404			6.796017	5.230983	7.162573	5.76393	MLS001158633-01!N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetamide_RT1	INCHIKEY:OAIUGWIDKWVXDU-UHFFFAOYSA-N	C 24H 23N 3O 5	433.2	6.9	0.02
3,7-Dioxo-5alpha-cholestan-26-oic acid_RT9								7.055157	5.888373												5.444687	4.879694			3,7-Dioxo-5alpha-cholestan-26-oic acid_RT9	INCHIKEY:OUQMLKCDAUAMKU-RYPQTBJDSA-N	C 27H 42O 4	430.3	20.85	0.06
decyl butyrate_RT9	8.409538					7.987566								8.445289											decyl butyrate_RT9	INCHIKEY:PUCQHFICPFUPKW-UHFFFAOYSA-N	C 14H 28O 2	228.2	20.94	0.63
(22E)-1alpha,3beta-Dihydroxychola-5,16,22-trien-24-oic Acid_RT1				5.103159		5.336794							5.094503		5.280696	5.37374	4.677407	6.509615							(22E)-1alpha,3beta-Dihydroxychola-5,16,22-trien-24-oic Acid_RT1	INCHIKEY:QKMUYLAFPCTBBC-GYMAPVEQSA-N	C 24H 34O 4	386.2	9.12	0.02
Dillenetin 5-glucoside-7-glucuronide_RT4							6.62975	6.291979	5.748281	6.350093		6.152586	6.520476						6.254222	6.33555	6.252499	6.290603	6.192982	6.74774	Dillenetin 5-glucoside-7-glucuronide_RT4	INCHIKEY:LRGSZBPJHRDTSP-YCIBLMSHSA-N	C 29H 32O 18	668.2	14.84	0.01
MGDG 37:4		8.036485			7.872904		6.805193	7.23961	7.607667														7.036758	6.928261	MGDG 37:4	INCHIKEY:GUVSYJKTTAPGHW-JDXVWERXSA-N	C 46H 80O 10	792.6	16.27	0.35
PE 22:0_RT1							6.921134									6.368024									PE 22:0_RT1	INCHIKEY:ZWPYUJDPKPNXJG-KSYWNVGFNA-N	C 27H 54NO 8P	551.4	13.88	0.52
4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT1	4.321548				5.383676			5.602875						6.691346		4.97602	6.468048	5.822112		6.362643				5.018218	4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT1	HMDB:HMDB38779	C 22H 22O 14S	542.1	5.93	0.41
Pirimicarb_RT1	6.703295	6.746345	6.957787	6.735631	7.017316	6.653271	6.843636	6.898129	6.685931	6.856357	6.797602	6.799783	6.647506	7.193964	6.919473	6.722559	6.844022	6.868748	7.197755	7.018274	6.824846	6.8922	6.804948	6.762599	Pirimicarb_RT1	CASNO:23103-98-2	C 11H 18N 4O 2	238.1	6.42	0.63
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT3	7.725061	7.758887	7.762103	7.477153	7.442122	7.489276	7.780046	7.530212	7.539124	7.63928	7.534244	7.459081	7.529838	7.321945	7.397233	7.562476	7.673298	7.649663	7.809158	7.780385	7.615173	7.635043	7.535001	7.497461	N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT3	HMDB:HMDB30193	C 22H 25NO 2	335.2	13.6	0
Maltotriose, permethyl-	6.33479	6.36383	6.852053	6.329501	6.700719	6.369436		5.253616	5.379531				6.566302	6.58229	6.894857	6.625349	5.60857	5.634537		3.940285	4.477663				Maltotriose, permethyl-	CASNO:32581-46-7	C 29H 54O 16	658.3	11.85	0
Erythraline_RT2	6.659763		6.721989	7.207108	7.112951	6.632885			6.146892	5.080322	5.418463			6.226342	6.831837	7.153924	6.923551	6.829721	7.087834	4.646432			5.71027		Erythraline_RT2	INCHIKEY:TVOFUERNMZTYRM-UHFFFAOYSA-N	C 18H 19NO 3	297.1	3.1	0.08
Davallioside A_RT5				8.579607	8.570396																				Davallioside A_RT5	INCHIKEY:CJKRQCZVORIZCO-WQBFJRGOSA-N	C 25H 29NO 12	535.2	11.21	0.01
26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxycholecalciferol_RT3																	6.75629								26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxycholecalciferol_RT3	INCHIKEY:XPYGGHVSFMUHLH-UUSULHAXSA-N	C 27H 38F 6O 3	524.3	11.01	0.47
PA 34:8	5.656496	6.05057	5.675347		5.722047	5.383256	5.457942	4.492928	5.477621					6.696591	5.478056	5.878906	4.564091								PA 34:8	INCHIKEY:YBZGPISDVSQIOG-DZVPSDCYNA-N	C 37H 57O 8P	660.4	12.19	0.04
3-oxohexacosanoic acid_RT2							5.823744		5.357298	6.248361	6.384882	6.141626							7.041971				6.224228		3-oxohexacosanoic acid_RT2	INCHIKEY:PJQXMTFEXFYZCU-UHFFFAOYSA-N	C 26H 50O 3	410.4	14.87	0.08
2-(2-Nitroanilino)-4,6-diphenylnicotinonitrile													8.298115	5.560393	5.315302					5.011355	6.225723		5.277553		2-(2-Nitroanilino)-4,6-diphenylnicotinonitrile	CASNO:298218-90-3	C 24H 16N 4O 2	392.1	1.24	0.07
Cyclotetrasiloxane, octamethyl-_RT17									8.201484					8.086147											Cyclotetrasiloxane, octamethyl-_RT17	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	29.01	0.55
7Z,9E,11-Dodecatrienyl acetate_RT13	8.009505	8.044035	8.073045	8.016112	8.064178	7.730541	8.110559	8.138347			7.896852	7.938583	7.599187	7.994746		8.025831	8.200072		8.257392	8.290098	8.247996	8.233381		8.032368	7Z,9E,11-Dodecatrienyl acetate_RT13	INCHIKEY:MJZHEIHTZZJYOP-DEQVHDEQSA-N	C 14H 22O 2	222.2	25.58	0.5
MLS000728601-01!(2S)-3-benzoyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinoline-2-carbonitrile_RT2	6.905791	6.851388	7.345568	6.882907	7.148093	7.211526	7.116456	6.867574	7.127135	7.099437	7.182635	7.176196	7.507395	7.761915	7.553898	7.160607	7.394178	7.441128	6.934033	7.350409	7.140629	6.939892	7.248916	7.079147	MLS000728601-01!(2S)-3-benzoyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinoline-2-carbonitrile_RT2	INCHIKEY:VOYWJNWCKFCMPN-FHERZECASA-N	C 17H 12N 2O 2	276.1	1.36	0.01
PE(14:1(9Z)/0:0)_RT1	7.926112	7.886962	8.152791		7.826604			6.26864	5.131173			4.556729	7.706096		8.051697	7.040044	7.277371		4.594399	3.940469					PE(14:1(9Z)/0:0)_RT1	INCHIKEY:ADNZOMZMSANELY-OOFWQKGWSA-N	C 19H 38NO 7P	423.2	6.61	0.04
Isoxaflutole					6.723509		6.251957	5.24614	5.818604	6.240856	6.79986	6.492453	6.482094	6.463449	6.53947	5.641662	6.23319	5.507324	4.529053			6.660605	6.639181	6.8254	Isoxaflutole	CASNO:141112-29-0	C 15H 12F 3NO 4S	359	1.37	0
Crustecdysone_RT1	7.090907	7.398403	6.719463	6.868183	7.48856	6.527908	6.246503	5.698383	6.870537	7.504535	7.558795	6.372932	7.16272	7.584555	7.300738	7.377535	6.679638	7.004853	5.321271	6.475897	6.534828	6.263452	7.238737	7.849802	Crustecdysone_RT1	HMDB:HMDB30180	C 27H 44O 7	480.3	10.75	0.13
4,6-Dimethyl-2E,4E,6E-nonatriene_RT4										7.015059															4,6-Dimethyl-2E,4E,6E-nonatriene_RT4	INCHIKEY:TZSBLOZYIXZKCN-MROCENOWSA-N	C 11H 18	150.1	11.88	0.47
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid_RT2																4.629034		6.491666							(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid_RT2	HMDB:HMDB35387	C 32H 46O 6	526.3	13.36	0.25
MLS001076676-01!_RT2	8.131173			7.959893	8.663991		7.977631	7.912369	8.585824			8.457119	8.194998			8.150065		8.52756	8.731634	8.051133	8.439311	8.346706	8.086667		MLS001076676-01!_RT2	INCHIKEY:RONZAEMNMFQXRA-UHFFFAOYSA-N	C 17H 19N 3	265.2	3.16	0.63
Cycrimine	8.411492	8.457073	8.484032	8.716479	8.639892	8.396024	7.976332	8.208142		7.978779	7.695252	8.186602	7.938256	8.238695	8.671189	8.348405	8.48947	8.491048	8.509718	8.496669	8.598819	8.351437	8.378957	8.231209	Cycrimine	HMDB:HMDB15077	C 19H 29NO	287.2	11	0.01
(E)-Calamene_RT4														6.748933											(E)-Calamene_RT4	HMDB:HMDB59910	C 15H 22	202.2	11.31	0.47
Palmitoylserinol_RT3															6.911419										Palmitoylserinol_RT3	CASNO:126127-31-9	C 19H 39NO 3	329.3	15.04	0.47
DG 36:9							6.101809	4.806176					7.280789	5.860868			6.341344		6.215134	6.889628		4.545408	6.026782	6.210239	DG 36:9	INCHIKEY:GYPOROGSJINICF-FLQDUULUNA-N	C 39H 58O 5	606.4	19.54	0.23
Taurine	6.959447	6.815213	6.315083	7.051509	6.750674	6.5018									4.529229	5.809091	6.08967	6.17982	5.412796						Taurine	CASNO:107-35-7	C 2H 7NO 3S	125	1.34	0
1-Arachidonoylglycerol_RT2	6.918117	6.876676	6.769175	6.948074	6.681238	7.122768	4.78176	5.782785	6.896698		6.114085	6.404141			6.660595	7.228829	7.176174	7.150199			6.032923	5.617455		5.792764	1-Arachidonoylglycerol_RT2	CASNO:35474-99-8	C 23H 38O 4	378.3	10.27	0.02
Glycan Isoglobotriaose-.beta.-N(Acetyl)-Propargyl_RT1							6.578989					7.046461								6.208929		6.589776	6.474344		Glycan Isoglobotriaose-.beta.-N(Acetyl)-Propargyl_RT1	UNKNOWN:Glycan Isoglobotriaose-.beta.-N(Acetyl)-Propargyl 583.2112341039999 C23H37NO16	C 23H 37NO 16	583.2	9.41	0.46
Arachidonyl carnitine_RT5							6.363753	6.676783					6.847439				6.369163		5.431806	6.962311	5.417799		5.611658	5.951346	Arachidonyl carnitine_RT5	HMDB:HMDB06455	C 31H 54NO 4	504.4	17.03	0.43
MLS002153292-01!R(+)-7-Hydroxy-DPAT hydrobromide159795-63-8_RT1	6.838125	6.560614	6.684454	6.222125	6.495998	6.436812	5.542309	5.340653	5.284757			5.604513	5.688175	6.17242	7.847766	6.107979	6.216893	6.107192	6.363189		5.498907	5.233513	4.967799	5.385771	MLS002153292-01!R(+)-7-Hydroxy-DPAT hydrobromide159795-63-8_RT1	INCHIKEY:ODNDMTWHRYECKX-UHFFFAOYSA-N	C 16H 26BrNO	327.1	1.17	0.01
N-oleoyl threonine_RT5																7.814604						7.09609			N-oleoyl threonine_RT5	INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N	C 22H 41NO 4	383.3	15.99	0.52
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT1	7.108591	6.932249	6.915579	6.999587	7.090269	7.295953	6.71867	6.93135	6.797469	6.953598	6.857815	6.948004	6.797835	7.389091	7.173823	6.902886	7.305902	7.137929	7.099833	7.084894	7.04858	7.037152	6.948203	6.862787	N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide_RT1	HMDB:HMDB30193	C 22H 25NO 2	335.2	9.55	0.18
NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid_RT3							6.089909	6.519345	5.916776	6.172991	6.447005	6.549347							5.670678	5.205538	5.970425	6.288077	6.395445	6.453679	NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid_RT3	INCHIKEY:VVVMDYGNIVXIIG-INEUFUBQSA-N	C 13H 14O 6	266.1	12.61	0
Dehydrovomifoliol_RT6						7.230885				7.863104				7.51932		7.333994									Dehydrovomifoliol_RT6	HMDB:HMDB36819	C 13H 18O 3	222.1	10.33	0.7
Ovalicin_RT2	6.864459	6.776978	6.826661	6.297924	6.580655	7.137814	5.531415	4.764048		4.499302			6.233919		5.757841	6.249218	6.291492	6.509382	5.682302	5.862459	5.63996	5.10497	4.945892	4.972331	Ovalicin_RT2	HMDB:HMDB38120	C 16H 24O 5	296.2	10.56	0
PA(P-16:0/17:2(9Z,12Z))									6.301684										7.043554						PA(P-16:0/17:2(9Z,12Z))	INCHIKEY:SDJPJXUYYJHYFI-REFKTWKYSA-N	C 36H 67O 7P	642.5	13.3	0.51
2-Pyridylamidoxime_RT3		8.372185		8.381381	8.403489		7.996062		7.189083	7.802804	7.492984	7.376025				8.293908	8.017395	7.744828	7.97874	8.110335	7.889781	7.995477		7.886391	2-Pyridylamidoxime_RT3	CASNO:1772-01-6	C 6H 7N 3O	137.1	11.98	0.23
Piperacillin	5.524031	5.744758	5.860258	6.387801	6.682311	6.101843							5.863947	6.07316		6.32404	6.419486	5.970076							Piperacillin	CASNO:61477-96-1	C 23H 27N 5O 7S	517.2	8.53	0
PS(P-18:0/20:2(11Z,14Z))_RT2							7.371636																		PS(P-18:0/20:2(11Z,14Z))_RT2	INCHIKEY:JGSPPYZHDUHAIA-XFVIXYEVSA-N	C 44H 82NO 9P	799.6	15.53	0.47
3'-Deaminofusarochromanone	7.529234	7.821697	7.63033	8.023638	7.917476	7.802379	8.363237	7.995023	8.02959	7.914472	7.892791	7.62429	7.724669	7.832751	8.171788	8.411853	8.416887	8.374639	8.416595	7.959692	7.828738	8.179204	7.956283	7.395226	3'-Deaminofusarochromanone	HMDB:HMDB41328	C 15H 19NO 4	277.1	1.14	0.03
10R-Methyltridecan-2-one_RT3	7.811324																								10R-Methyltridecan-2-one_RT3	INCHIKEY:NJTTWHKSGLGWQM-CYBMUJFWSA-N	C 14H 28O	212.2	3.57	0.47
MLS002207227-01!_RT2					6.41996					6.896569		6.435332		6.985637	7.054525	7.800217			7.090219		7.280949	7.086702			MLS002207227-01!_RT2	INCHIKEY:AJLFOPYRIVGYMJ-NBENHSBMSA-N	C 23H 34O 5	390.2	13.67	0.54
Phe-His_RT1	5.55135				4.78974	4.899629				4.74228				5.739883	6.201889	6.26189	6.89314	6.784708	6.11196	6.302453	6.419777	5.140452	5.114123		Phe-His_RT1	INCHIKEY:OHUXOEXBXPZKPT-UHFFFAOYSA-N	C 15H 18N 4O 3	302.1	7.3	0
PS(22:1(11Z)/0:0)							6.871731		6.878283	7.153192	7.076205	7.178493						4.411794	6.999443	6.88403	6.931132	7.365011	7.110072		PS(22:1(11Z)/0:0)	INCHIKEY:UVRWNZBXLMSZFS-IEACRGRWSA-N	C 28H 54NO 9P	579.4	14.16	0
Glu-Thr_RT1	7.151287	6.549004	6.701278	6.808929		6.817365	6.229449	5.825692	6.097982	6.223149	5.355241		6.542469	8.346645	7.036116		8.140985	8.108983	6.889261	6.197119	6.293941	6.202919	5.793426		Glu-Thr_RT1	INCHIKEY:JSIQVRIXMINMTA-UHFFFAOYSA-N	C 9H 16N 2O 6	248.1	0.96	0.2
Mono-methyl-adipate_RT2				8.109313	8.593349	8.135402	8.079462	8.326324	7.726247	8.538816	8.213331	8.078874	8.201681			8.038173	8.429932	8.446012	8.465808	8.765089	8.546265	8.659419	8.254915	8.223395	Mono-methyl-adipate_RT2	HMDB:HMDB59722	C 7H 12O 4	160.1	9.76	0
NCGC00180856-03!5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one_RT6	7.172629	6.938773	6.628085	6.950041	7.04053	6.511547	7.612123	7.33627		7.077346	6.243388	6.757133		6.870259	6.626321	7.499945		7.146321	6.995094			7.507103		7.166766	NCGC00180856-03!5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one_RT6	INCHIKEY:JGQBYBXYRUCBQY-UHFFFAOYSA-N	C 28H 22O 10	518.1	15.31	0.87
Khellin	6.374646	6.493643	6.420385	6.644837	6.384722	4.888662	5.673334							4.805991	6.368262	5.824378	4.189507	4.389256	5.133733	3.965241					Khellin	CASNO:82-02-0	C 14H 12O 5	260.1	7.55	0.01
Estazolam							6.135465	5.817454	5.724398	5.802845	6.136331	5.874535								5.55197	5.422742	6.578175	5.867135	5.686257	Estazolam	CASNO:29975-16-4	C 16H 11ClN 4	294.1	1.11	0
Kaempferol 3-(6''-galloylglucoside)_RT2	7.144636			7.061939	6.937304				6.622115							6.713804				6.897953					Kaempferol 3-(6''-galloylglucoside)_RT2	INCHIKEY:STMNAPXMGWBZSF-RTHKBLOASA-N	C 28H 24O 15	600.1	8.48	0.43
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT16																		8.093697							3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one_RT16	HMDB:HMDB33129	C 8H 8O 4	168	25.87	0.47
PE(18:4(6Z,9Z,12Z,15Z)/0:0)_RT1				4.858552			6.5779	5.643224	6.381806	7.208874	6.840434	6.788536	5.083682						5.902268	6.540226	5.382782		4.58081		PE(18:4(6Z,9Z,12Z,15Z)/0:0)_RT1	INCHIKEY:WPGYUFCFBKWCSL-JVBHARQXSA-N	C 23H 40NO 7P	473.3	7.55	0
Alpha-Pinene-oxide_RT6		9.122766			9.133128										8.939648										Alpha-Pinene-oxide_RT6	HMDB:HMDB03667	C 10H 16O	152.1	22.72	0.65
Ile-His_RT3	6.242058	6.146456	6.06408	6.173637	6.294933	6.229809	5.464355		5.401454	6.072428			5.517261	8.634045	7.280075	6.525909	8.795886	8.683648	8.803046	6.004865	6.403386	5.688446	4.897962	5.400692	Ile-His_RT3	INCHIKEY:QNBYCZTZNOVDMI-UHFFFAOYSA-N	C 12H 20N 4O 3	268.2	20.81	0.02
Quinalphos_RT7					7.552792																				Quinalphos_RT7	CASNO:13593-03-8	C 12H 15N 2O 3PS	298.1	22.64	0.47
p-Bromophenylacetic acid_RT7				6.553959			6.816232	6.791382	6.805241	8.254292	8.009719	8.071098				6.399501	6.918963			6.477963	7.388322		6.718416	8.099979	p-Bromophenylacetic acid_RT7	CASNO:1878-68-8	C 8H 7BrO 2	214	22.21	0
N-Acetylaspartylglutamic acid_RT1	7.277363	5.94357	7.5517		7.891003	5.831281										5.039059		6.812706							N-Acetylaspartylglutamic acid_RT1	CASNO:3106-85-2	C 11H 16N 2O 8	304.1	1.86	0.01
PA 37:9	6.1446	5.758344						6.15862	6.220784				5.780869	5.730794	6.340204	6.189535	6.022174	6.07231	5.848456	6.051907		5.794476	5.160563		PA 37:9	INCHIKEY:VAAJYMMHYUHEBL-LMNULCBRNA-N	C 40H 61O 8P	700.4	15.38	0.04
Loratadine_RT1	6.967961	6.06179	6.93741	7.231975	7.46533	6.2629	5.872248	5.825418	5.992085	5.61523	6.381978	6.009164	6.236785	6.728999	6.48283	6.282312	6.834743	7.029377	6.481844	6.589897	5.432828	5.942209	5.564388	5.360872	Loratadine_RT1	CASNO:79794-75-5	C 22H 23ClN 2O 2	382.1	8.1	0.02
MLS001332559-01!Mefloquine hydrochloride51773-92-3_RT3				6.835028	6.529541																				MLS001332559-01!Mefloquine hydrochloride51773-92-3_RT3	INCHIKEY:WESWYMRNZNDGBX-YLCXCWDSSA-N	C 17H 17ClF 6N 2O	414.1	6.73	0.03
Tsangane L 3-glucoside_RT1	6.460562	6.258772	6.213825	6.140953	5.808013	5.566367			6.006731				5.682272	6.154701	6.298911		5.687493	5.838909						4.728482	Tsangane L 3-glucoside_RT1	HMDB:HMDB40824	C 19H 34O 7	374.2	8.2	0
MLS000860017-01!5-(N-Ethyl-N-isopropyl)amiloride_RT1	7.333807	7.347889	7.35122	7.508477	7.509229	7.419277	6.90038	6.973802	6.936471	6.733661	6.889439	6.419465	6.550004	6.916819	6.92307	7.318708	7.443313	7.446188	7.719322	6.968128	6.642726	7.002754	6.810825	5.771544	MLS000860017-01!5-(N-Ethyl-N-isopropyl)amiloride_RT1	INCHIKEY:QDERNBXNXJCIQK-UHFFFAOYSA-N	C 11H 18ClN 7O	299.1	1.19	0.02
25:2(5Z,9Z)(24Me)							5.308815	5.991309											6.239846	6.324332	6.249346	6.315846	6.478615	5.667545	25:2(5Z,9Z)(24Me)	INCHIKEY:GCCXBHCBVGHCBF-CVQIAKFNSA-N	C 26H 48O 2	392.4	13.99	0
7-Epi-12-hydroxyjasmonic acid glucoside_RT2				7.156837	6.86701													6.934865							7-Epi-12-hydroxyjasmonic acid glucoside_RT2	HMDB:HMDB40706	C 18H 28O 9	388.2	9.87	0.1
PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT1			5.861529		4.838619		6.46643	6.747772	6.509527	6.276879	6.756319	6.512826		4.630714	6.100455				6.474484	6.373442	6.707889	6.310347	6.662891	4.717377	PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT1	INCHIKEY:KCWGBXXAJHVZNN-KOYQJJOGSA-N	C 25H 42NO 7P	499.3	6.76	0
Minabeolide-1_RT2							5.996284	6.621261	5.697658	6.340839									5.494504	5.665036	5.390117	5.883273	5.403609	4.586535	Minabeolide-1_RT2	INCHIKEY:XNASBJNLSIWJAM-NRXNXPQTSA-N	C 28H 38O 3	422.3	17.52	0
Cys-Met			6.666965		5.189534		5.502141	7.243887	5.952951	4.541945		4.618447	5.717436	6.664034	7.122411	5.137013				4.666866	7.383795		5.259647		Cys-Met	INCHIKEY:OOULJWDSSVOMHX-UHFFFAOYSA-N	C 8H 16N 2O 3S 2	252.1	2.09	0.09
1-(3-Methyl-2-butenoyl)-6-apiosylglucose		5.198791	4.968409				6.382911	6.231066	5.958603	6.073106	5.086717	6.118649	6.252264		4.924078				6.468539	5.835511		5.844702	5.947157	6.208943	1-(3-Methyl-2-butenoyl)-6-apiosylglucose	HMDB:HMDB39952	C 16H 26O 11	394.1	9.87	0.01
epothilone D_RT2	6.447796	5.777674	6.759537		5.35422	5.860124									5.137552	6.453903	5.576274	4.778193							epothilone D_RT2	INCHIKEY:XOZIUKBZLSUILX-GIQCAXHBSA-N	C 27H 41NO 5S	491.3	12.94	0
Neogrifolin_RT4															7.327909										Neogrifolin_RT4	HMDB:HMDB30053	C 22H 32O 2	328.2	11.78	0.47
beta-oxymorphol_RT1	6.966075	6.762173	6.872567	6.882984	6.750261	6.914089	6.292306	5.786341	6.164336	5.979911		4.904392	6.731319	6.807642	6.786176	6.928697	6.798899	6.977708	6.326345	6.348142	5.69636	4.610815	5.112268		beta-oxymorphol_RT1	HMDB:HMDB61076	C 17H 21NO 4	303.1	1.16	0
4'-Methylliquiritigenin 7-rhamnoside_RT4	7.287032	7.376135	7.839064	7.516564	7.902991	7.547526		7.547742				7.508595		7.739907	7.730944	7.2515	7.59479	7.567966		6.908179			7.376768	6.748979	4'-Methylliquiritigenin 7-rhamnoside_RT4	HMDB:HMDB40545	C 22H 24O 8	416.1	9.31	0.1
Codeine-6-glucuronide_RT1						7.232853								7.012666										6.957964	Codeine-6-glucuronide_RT1	HMDB:HMDB60464	C 24H 29NO 9	475.2	1.2	0.64
Acetamide, N-(2-chloroethyl)-_RT1						7.896368		8.137519	7.945217		7.801995	8.067009	8.365278			7.894794	8.056289								Acetamide, N-(2-chloroethyl)-_RT1	CASNO:7355-58-0	C 4H 8ClNO	121	19.16	0.44
PC 27:3	4.332232	5.776012			4.96606				4.937035	4.933595		6.536177		6.1902					6.176832	6.518359	6.345693	6.929003	7.581401	7.013903	PC 27:3	INCHIKEY:BIZKMBAYHDHJBV-ALUBXOBGNA-N	C 35H 64NO 8P	657.4	12.53	0
Iloprost																					6.972414				Iloprost	HMDB:HMDB15220	C 30H 38O 5	478.3	11.1	0.47
FA 17:3_RT5	7.67159		6.550515	7.41051				6.767811		6.634774					7.05619			7.849137	7.9738		6.872855	7.063078			FA 17:3_RT5	INCHIKEY:FAFSAZIEJFMBBY-IUQGRGSQSA-N	C 17H 28O 2	264.2	10.72	0.9
PS(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))					6.660552		6.126403	5.470025	5.357315				5.736976		6.443207	6.773051			7.499729	7.06716	7.093355	7.373554	7.0542	6.299666	PS(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))	INCHIKEY:HZHKJJFLCQEELZ-GVLGPKMTSA-N	C 48H 84NO 10P	865.6	14.48	0
Mukonal_RT7			7.612059	8.107123	7.579328		8.240632	8.282177	7.991954	8.279664	7.930005	8.235116	8.15671		7.7285		7.792206	7.688493	8.254248	8.463568	8.346226	8.325761	8.294312	8.266981	Mukonal_RT7	HMDB:HMDB30216	C 13H 9NO 2	211.1	24.02	0
(23S,25R)-25-hydroxyvitamin D3 26,23-lactone / (23S,25R)-25-hydroxycholecalciferol 26,23-lactone_RT5											7.662747		7.4342	7.174894							8.531226			7.893982	(23S,25R)-25-hydroxyvitamin D3 26,23-lactone / (23S,25R)-25-hydroxycholecalciferol 26,23-lactone_RT5	INCHIKEY:IJNDMZIDDKVXHR-PDGVZUSRSA-N	C 27H 40O 4	428.3	13.28	0.68
Geranylgeranylcysteine_RT1												5.164024			7.811744	6.831307				5.466761	4.445082		4.582577		Geranylgeranylcysteine_RT1	HMDB:HMDB11678	C 23H 37NO 3S	407.2	7.99	0.7
VD 2656_RT2																				5.803882			6.76324	5.102178	VD 2656_RT2	INCHIKEY:GLUHCPQTSGFVHZ-FILOKOKSSA-N	C 30H 42O 3S	482.3	10.64	0.33
Sorafenib N-oxide_RT2	6.406728	6.105037	6.492735	6.381927	6.54949	6.239219	6.053973	6.088909	6.172956	6.306596	6.238838	6.196772		6.299658	6.61161	5.828951	6.378502	6.301877	4.564292		5.469296	6.594061		6.727602	Sorafenib N-oxide_RT2	HMDB:HMDB60873	C 21H 16ClF 3N 4O 4	480.1	6.23	0.19
Glu-Met(O)_RT7																			5.269157	6.079722					Glu-Met(O)_RT7	INCHIKEY:MDCCPJYXAQFQOX-UHFFFAOYSA-N	C 10H 18N 2O 6S	294.1	12.86	0.12
Cyclobenzaprine_RT4	7.214569	6.728223	6.770669	7.210804		6.696004								6.648431	6.752334		6.69913	6.894396	6.520031						Cyclobenzaprine_RT4	CASNO:303-53-7	C 20H 21N	275.2	10.56	0.03
MLS001074103-01!_RT1	7.566622	7.598428	7.626566	7.762738	7.729609	7.59952	5.880465	6.857731	5.616903	5.361926	4.826872		5.852079	6.428835	7.207473	6.150735	6.144107	6.642137	5.078152	6.072307	7.46917	5.798983	6.3838	6.303191	MLS001074103-01!_RT1	INCHIKEY:IPWGSXZCDPTDEH-UHFFFAOYSA-N	C 16H 26ClNO 3	315.2	1.21	0
NCGC00385318-01!8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1	6.899428	6.968214	7.239261		7.188147	6.694668	6.639368		6.894303	5.514389															NCGC00385318-01!8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1	INCHIKEY:DAGFXZAYWUIGPC-LMSSTIIKSA-N	C 30H 20O 11	556.1	1.4	0
Corylin_RT2							4.782119				6.547158														Corylin_RT2	INCHIKEY:PWAACAMQKVIVPZ-UHFFFAOYSA-N	C 20H 16O 4	320.1	12.64	0.49
Neomycin_RT3		6.626861		7.157496		6.456234			7.927986				6.499802												Neomycin_RT3	CASNO:119-04-0	C 23H 46N 6O 13	614.3	10.49	0.54
4-Ketoalloxanthin_RT1				6.368259	6.6522	5.636571			6.788593	6.999132		6.856825				6.288349	6.297006	6.67037	6.87649		7.108515	6.946122		6.810829	4-Ketoalloxanthin_RT1	INCHIKEY:MMOXINAUTUSUTD-RREWOKSTSA-N	C 40H 50O 3	578.4	12.12	0.23
N-(4-hydroxyphenyl)ethoxycarbothioamide	6.916939	6.832198	6.8992	7.102942	7.226704	6.861776								6.178852	6.358603	6.757514	7.01275	6.687533	5.592085	6.284918					N-(4-hydroxyphenyl)ethoxycarbothioamide	HMDB:HMDB33179	C 9H 11NO 2S	197.1	1.21	0
1,25-Dihydroxyvitamin D3-26,23-lactone_RT1									5.526898				5.350234	6.000863	5.901144	6.280582	6.389997	6.19006	6.294784	4.947415	4.44417	6.095114	5.590376		1,25-Dihydroxyvitamin D3-26,23-lactone_RT1	HMDB:HMDB00969	C 27H 40O 5	444.3	7.58	0
5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT1	5.399675		5.572653	5.409208	4.769956				5.936856	4.758501				5.601301	5.257413	6.057076	6.486449	6.45459	6.114816	6.125582	6.10974	6.150357	6.102458		5-Ethyl-3-methyl-2E,4E,6E-nonatriene_RT1	INCHIKEY:CCGOFOHHWSKWIK-GOZCNEPISA-N	C 12H 20	164.2	9.59	0.02
Pipemidic acid_RT3	5.497251	6.099199	6.172422	5.107144	6.14537	5.20118							5.677376	6.523516	6.286097			4.431073		7.257475					Pipemidic acid_RT3	HMDB:HMDB41989	C 14H 17N 5O 3	303.1	6.58	0.01
Chlortoluron_RT7	7.220717	8.11398		7.192602													7.088011	8.519588							Chlortoluron_RT7	CASNO:15545-48-9	C 10H 13ClN 2O	212.1	9.28	0.26
Fonofos_RT2			7.024881	6.67448	6.539368		6.698335	6.879669	5.010433	5.989999		5.340056	7.467745	5.717327	7.790873		7.364199	7.005037	7.269133	7.337273	6.808333	6.328948	7.389429	5.519053	Fonofos_RT2	CASNO:944-22-9	C 10H 15OPS 2	246	1.36	0.4
Losartan N2-glucuronide_RT4								6.80621		4.533194	6.099449	6.142528								5.720344				5.826962	Losartan N2-glucuronide_RT4	HMDB:HMDB13847	C 28H 31ClN 6O 7	598.2	15.71	0.3
3-{[1-Methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)-amino]-1H-pyrrole-2-carbonyl}-amino)-1H-imidazole-2-carbonyl]-amino}-propionic acid ethyl ester			5.55911					6.500778		4.749269	5.149195		5.067792	6.395401	4.937045			4.988777	5.24334	6.852561	6.83415	5.118969	6.258499		3-{[1-Methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)-amino]-1H-pyrrole-2-carbonyl}-amino)-1H-imidazole-2-carbonyl]-amino}-propionic acid ethyl ester	CASNO:457641-41-7	C 21H 26N 8O 5	470.2	9.14	0.13
2-ene-Valproic acid_RT1					9.48894		9.540432	9.658676	9.422652			9.485273	9.348248	9.313343	9.478965	9.398403			9.696033	9.752236	9.759864	9.696838	9.590066		2-ene-Valproic acid_RT1	HMDB:HMDB13902	C 8H 14O 2	142.1	0.16	0.01
11-amino-undecanoic acid_RT3	7.979422											7.135485													11-amino-undecanoic acid_RT3	INCHIKEY:GUOSQNAUYHMCRU-UHFFFAOYSA-N	C 11H 23NO 2	201.2	11.25	0.51
Citrusin F_RT3							7.299799	7.634122	6.868887		7.727603	7.726376	6.164124	7.286582	6.982916	5.168553	7.044848	6.15408	7.960539	7.789586	7.580562	7.865804	7.684082	7.671516	Citrusin F_RT3	HMDB:HMDB39235	C 22H 32O 14	520.2	10.59	0
1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxacholecalciferol_RT2																						6.170198			1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b,24c-trihomo-22-oxacholecalciferol_RT2	INCHIKEY:MVPKMUCLENWDPH-GEJQTTJQSA-N	C 29H 48O 4	460.4	13.94	0.47
Trp-Ser-Arg	6.129528	5.684418	6.173029							7.472071						6.194594	6.101752	6.359868							Trp-Ser-Arg	INCHIKEY:ADMHZNPMMVKGJW-UHFFFAOYSA-N	C 20H 29N 7O 5	447.2	13.48	0.09
S-cucujolide V_RT14										8.176299								8.205417							S-cucujolide V_RT14	INCHIKEY:JSZKXZJGTWVDOI-FMASVTSHSA-N	C 14H 22O 2	222.2	25.27	0.56
Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT1	6.768098	6.491552	7.062991	6.424932	6.74574	7.046147							6.822875	6.997656	6.977981	7.30998	6.113214	6.725749	4.238148						Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT1	INCHIKEY:TVBJKPLTBPGHDJ-BJHUNLLKSA-N	C 33H 40O 14	660.2	11.28	0
Tephrowatsin D_RT3							7.143394																		Tephrowatsin D_RT3	INCHIKEY:FNZKAXPXZXWCFJ-UHFFFAOYSA-N	C 23H 28O 4	368.2	13.77	0.47
N-Desmethylrosuvastatin_RT1	7.165343	7.172781	7.287704	7.170282	7.748542	6.859936	6.221381	6.451821	6.706217	6.34051	7.009047	6.358058	7.196815	7.223117	7.043608	7.318697	7.006983	7.493836	6.842155	7.729133	6.678497	5.898481	6.171346	6.465441	N-Desmethylrosuvastatin_RT1	HMDB:HMDB60942	C 21H 26FN 3O 6S	467.2	6.12	0
Apotrichothecene_RT2	8.688662	8.044806	8.087582	9.354855	8.725933	8.551096	8.203291	8.555472	7.864656	8.662781	8.380383	8.25189	8.812759		9.127871	8.109871	8.141371	9.218031	8.539451					8.464999	Apotrichothecene_RT2	HMDB:HMDB36549	C 15H 24O 2	236.2	10.56	0.33
3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT1	5.822345	5.833937	6.775302	6.741282	5.272588	6.409194							6.935783	6.411287	6.982651	5.481212	6.305465	6.664775							3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT1	HMDB:HMDB38964	C 13H 18O 7	286.1	3.08	0
PS(O-18:0/17:1(9Z))							5.940064	6.397249											5.396949	6.773402	5.998649	6.222509		5.154819	PS(O-18:0/17:1(9Z))	INCHIKEY:SYHXJKJCTYXYIF-KLGVPFMTSA-N	C 41H 80NO 9P	761.6	17.52	0.02
9-cis-Retinal_RT3							7.263155			6.892046													7.737198	7.464873	9-cis-Retinal_RT3	HMDB:HMDB06218	C 20H 28O	284.2	12.4	0.06
1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homocholecalciferol_RT2	7.024093	7.312129	7.050395	6.033829	7.008411				8.101539					7.064069		8.126369			7.351754			7.330167	6.980417	7.172399	1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homocholecalciferol_RT2	INCHIKEY:FUACGRVKINJABS-VIMCQSTISA-N	C 30H 44O 3	452.3	15.46	0.48
PC(16:0/5:0)_RT2							7.416295			6.837989		6.465691					5.755307	4.790418	6.431024	7.62838	7.716093		6.969313	6.426486	PC(16:0/5:0)_RT2	INCHIKEY:GJOJUVBYCFSGJT-HHHXNRCGSA-N	C 29H 58NO 8P	579.4	12.19	0.02
Secoisolariciresinol 9,9'-diglucoside			5.040605											5.980631	6.768455	7.557881	4.522328	4.910567							Secoisolariciresinol 9,9'-diglucoside	HMDB:HMDB36323	C 32H 46O 16	686.3	15.83	0.09
U-51605		6.537692	6.692183		6.832937	6.610444	6.827551	6.623066	6.906271	7.55752	7.500753	7.719787				6.873761	8.410527	6.545504	6.505788	6.769326		6.891937	7.120288	7.80316	U-51605	CASNO:64192-56-9	C 20H 32N 2O 2	332.2	11	0.01
Kaempferol 3-(6''-galloylgalactoside)_RT5		7.896723	7.971246																7.309495						Kaempferol 3-(6''-galloylgalactoside)_RT5	INCHIKEY:STMNAPXMGWBZSF-PSAUEFDDSA-N	C 28H 24O 15	600.1	14.63	0.02
8-Prenylkaempferol 4'-methyl ether 3-[4'''-,6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]	6.595992	6.582017	5.460375	5.730619	6.499556	5.892328	6.218134	6.760929	6.717784	6.883276		6.719157	5.081195	6.388568	6.688553	6.205282	5.013861	4.411287	6.907592	6.570868	7.097003	6.753867	5.876866		8-Prenylkaempferol 4'-methyl ether 3-[4'''-,6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]	INCHIKEY:XZYBHCOHVDXMCQ-URJZLEMJSA-N	C 39H 46O 18	802.3	10.18	0.47
Pipamperone_RT2			6.700555		6.870968					6.884521		7.291717	6.749375		7.130092				6.832163	6.578094		6.897899			Pipamperone_RT2	CASNO:1893-33-0	C 21H 30FN 3O 2	375.2	8.82	0.42
1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3_RT6	4.864697	5.141798	5.33656	5.851492			6.088153	6.296818	6.664071	6.167593		5.43398				5.538276	5.570235	5.505691		4.611758	5.976898	5.304927	5.822633	6.132745	1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3_RT6	INCHIKEY:KRIFCSVCDLOHLI-TXDSMNBXSA-N	C 30H 46O 3	454.3	20.78	0.02
Fructose 1-phosphate_RT2								4.419284											6.569703	6.406888	6.156673	6.427305	5.645328	5.261254	Fructose 1-phosphate_RT2	HMDB:HMDB01076	C 6H 13O 9P	260	14.12	0
Glandulone A_RT1	7.464948	7.285835	7.245017	7.348663	7.509664	7.339767			6.601062					7.25909	7.223391	7.579477	8.230396	7.694597	7.284034						Glandulone A_RT1	HMDB:HMDB38547	C 15H 18O 3	246.1	0.95	0
Buspar_RT3	8.171626	8.164002		8.151071	8.113476	7.997984		8.220995			7.954969	7.755226	7.896894	8.061296	8.154074		8.322496	8.276423	8.05205		8.325207	8.331466	8.267913		Buspar_RT3	INCHIKEY:QWCRAEMEVRGPNT-UHFFFAOYSA-N	C 21H 31N 5O 2	385.2	11.96	0.86
Licorice glycoside D1			5.469183		5.511702		6.89032	6.864261	6.869368	6.73358	6.391738	6.501699	6.359216						6.515761	6.646071	6.366459	6.724349	6.570661	6.953815	Licorice glycoside D1	HMDB:HMDB31994	C 35H 36O 15	696.2	15.41	0
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone_RT2	5.994045	6.225368	6.218832	5.427861	5.956707	5.951269								6.394824	6.425563	5.971623	5.24184	6.027471							5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone_RT2	INCHIKEY:HFSWKRNFAVJHID-UHFFFAOYSA-N	C 19H 20O 8	376.1	10.75	0
5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT5							6.834602			7.339152		7.182155	8.781722				8.612285		8.268726				9.304201	7.034815	5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT5	INCHIKEY:XLRBYZGRJYOZSC-UHFFFAOYSA-N	C 21H 16O 6	364.1	10.82	0.76
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT1	6.535789	6.627977	5.702358	6.443131	6.595771	6.714386	6.2946		6.333981	6.687467	6.573011	6.695006		7.05578	6.355351	6.167212	6.797694	6.68556	5.503714	5.137767	5.84307	6.626396	5.676821	5.32579	3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT1	INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N	C 21H 20O 13S	512.1	2.83	0.27
Betaxolol_RT2	7.114656	6.705318	6.909247	7.485008	7.191526	7.500515	6.729896	5.924425	6.617895	6.873848	6.296322	5.948404	7.137791	6.423547	7.089708	7.263636	7.299438	7.304362	6.833296	6.724757	6.848112	5.2135	4.578879	5.432337	Betaxolol_RT2	CASNO:63659-18-7	C 18H 29NO 3	307.2	10.57	0
8,12-dihydroxy-9-chloro-5Z,10Z,14Z,17Z-eicosatetraenoic acid_RT4	6.335845	7.61391	7.5431	5.638152			6.435066	6.512165	6.941967	6.662447	6.193519	7.044037				5.397979		6.527718		6.873992	6.401924	6.640074	5.973585		8,12-dihydroxy-9-chloro-5Z,10Z,14Z,17Z-eicosatetraenoic acid_RT4	INCHIKEY:BEZAFRRJMXICCZ-NFFKABDNSA-N	C 20H 31ClO 4	370.2	16.18	0.01
PC 28:4	5.521451	5.628096	5.850224	6.219254	5.792995	5.894512	6.76483	7.052876	6.657801	6.56656	7.198509	7.401416	5.8113		5.940119	5.870471	6.039696	6.217614	6.735837	7.031321	7.237256	6.987842	7.133587	7.010549	PC 28:4	INCHIKEY:RIXVUVUMWUGOER-DZKVILGPNA-N	C 36H 64NO 8P	669.4	11	0
N-(2-fluro-ethyl) arachidonoyl amine_RT2	7.755605	7.475464	7.549286		7.421008	7.27054	7.407476	7.090916	7.569466	7.159355		6.740623	7.523705	7.36549	6.785988	7.854852	7.87609	7.755713	7.520751	7.641834		7.446974	7.35684	7.168478	N-(2-fluro-ethyl) arachidonoyl amine_RT2	INCHIKEY:DOGHEWWVBBVYEY-DOFZRALJSA-N	C 22H 36FNO	349.3	11.35	0.09
3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene	4.933974	4.79347	4.766867	5.331342										5.157263	5.467565	5.406182	5.299315	5.708067		6.588591	6.020473	6.792362		6.692346	3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene	INCHIKEY:NOERPJFUTRUZHQ-IOUSICDYSA-N	C 35H 42O 13	670.3	9.1	0.09
Clemastine_RT1	5.519166	5.452796	5.557908	5.796343		5.595483								5.591843	5.613895	5.818972	5.895679	6.609254	4.780448						Clemastine_RT1	CASNO:15686-51-8	C 21H 26ClNO	343.2	1.19	0
(S)-Spirobrassinin_RT2	6.368286	4.744693	6.186548	6.670508	6.544107	7.130035	7.073096	5.113805	6.449408	6.334727		4.569338	6.922563	7.379282	7.621715	6.685575	6.462157	6.649807	5.259473			5.774305			(S)-Spirobrassinin_RT2	HMDB:HMDB35974	C 11H 10N 2OS 2	250	2.81	0
1-Isothiocyanato-8-(methylthio)octane_RT2	4.289927		5.678888		6.122588			5.156308	6.075452	6.564177	5.426291	5.116942	6.436911	6.53433	6.856648	6.13139	6.729335	6.514246	6.669246	6.807155	5.749156	6.045272	6.371493	5.969076	1-Isothiocyanato-8-(methylthio)octane_RT2	HMDB:HMDB38447	C 10H 19NS 2	217.1	5.83	0.02
PI 31:5_RT2								6.632356												5.609862	6.371373		4.940647		PI 31:5_RT2	INCHIKEY:ONYJKZNIAWEQBQ-DLKZBQGENA-N	C 40H 67O 13P	786.4	13.73	0.24
3,12-Dioxochola-4,6-dien-24-oic Acid_RT2		7.361845		7.534526	7.548377	7.642563		7.437251		7.468948			7.844624	7.341083	7.48376				7.58042	7.591885	7.57301		7.521869		3,12-Dioxochola-4,6-dien-24-oic Acid_RT2	INCHIKEY:OBYHHNYIYZTXCE-ZITKWAPYSA-N	C 24H 32O 4	384.2	14.99	0.01
2,6'-Dimethoxy-2'-hydroxychalcone_RT6	6.900723											6.666709				6.707566	6.678175								2,6'-Dimethoxy-2'-hydroxychalcone_RT6	INCHIKEY:GVVLHIHVOVHJPN-ZHACJKMWSA-N	C 17H 16O 4	284.1	15.57	0.34
Palmitoylglycine_RT7		7.109632			7.103259	7.304784								7.509585	7.377795	7.412467									Palmitoylglycine_RT7	HMDB:HMDB13034	C 18H 35NO 3	313.3	16.97	0.17
Purpurenin										4.520285	5.02433	6.812865								5.044641			6.319849	5.385904	Purpurenin	HMDB:HMDB32588	C 37H 66O 8	638.5	11.51	0.07
4-Acetamidobutanoate_RT6																	9.74935								4-Acetamidobutanoate_RT6	HMDB:HMDB60265	C 6H 11NO 3	145.1	10.73	0.47
Cyclotetrasiloxane, octamethyl-_RT15								8.38751									8.423853					8.382922			Cyclotetrasiloxane, octamethyl-_RT15	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	25.28	0.66
Hexafluronium_RT1							6.036448							5.621571	5.013745				5.477512	6.941248	6.503863		5.500041		Hexafluronium_RT1	HMDB:HMDB15076	C 38H 48N 2	532.4	14.06	0.01
5-Hydroxythalidomide									5.761008					5.907666	5.532353	5.826427	6.593653	7.074514	5.489639			4.661004			5-Hydroxythalidomide	HMDB:HMDB13871	C 13H 10N 2O 5	274.1	6.8	0
DG 37:8_RT3																			4.187599	5.721068		5.934004	6.774282	6.289361	DG 37:8_RT3	INCHIKEY:XADIDVBXJORDPA-AZYVKLFANA-N	C 40H 62O 5	622.5	15.53	0
APGPR Enterostatin_RT2	4.886853		4.505603		5.516074	6.242164			5.841936					4.637074		6.177405	6.520615	4.800727		5.542439					APGPR Enterostatin_RT2	HMDB:HMDB06117	C 21H 36N 8O 6	496.3	14.26	0.09
4,8-Dimethyl-1,3E,7-nonatriene_RT1			7.735238																						4,8-Dimethyl-1,3E,7-nonatriene_RT1	INCHIKEY:LUKZREJJLWEWQM-YRNVUSSQSA-N	C 11H 18	150.1	7.37	0.47
(R)-(E)-4,7-Megastigmadien-9-one_RT9		8.140595	8.16652			7.965258	8.179819	8.229437		8.263089		8.036354		8.124504		8.128115	8.320132			8.392031	8.362472		8.206056	8.134448	(R)-(E)-4,7-Megastigmadien-9-one_RT9	HMDB:HMDB35753	C 13H 20O	192.2	25.84	0.84
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]_RT1							6.150633	6.557238	5.873533		6.210687	6.177678							5.896533	5.098843		5.146199		5.963873	Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]_RT1	HMDB:HMDB36946	C 36H 52O 14	708.3	9.23	0.01
7Z,9E,11-Dodecatrienyl acetate_RT12															8.043651										7Z,9E,11-Dodecatrienyl acetate_RT12	INCHIKEY:MJZHEIHTZZJYOP-DEQVHDEQSA-N	C 14H 22O 2	222.2	22.55	0.47
(3beta,6beta)-Furanoeremophilane-3,6-diol_RT1							9.012132		8.91452										9.135219						(3beta,6beta)-Furanoeremophilane-3,6-diol_RT1	HMDB:HMDB35117	C 15H 22O 3	250.2	0.33	0.2
6-Thiourate		8.624759	9.025928	8.800464	9.008257		7.715497		7.539151				8.278966		8.763721	8.675591			7.280448	7.324462	7.044493	6.596308	6.247445		6-Thiourate	HMDB:HMDB60417	C 5H 4N 4O 2S	184	1.1	0.41
MLS000559484-01!Priscoline_RT10											7.337269													7.282511	MLS000559484-01!Priscoline_RT10	INCHIKEY:RHTNTTODYGNRSP-UHFFFAOYSA-N	C 10H 13ClN 2	196.1	10.22	0.56
(5E,17Z)-18-bromo-octadeca-5,17-diene-15-ynoic acid_RT3	6.349653				6.84736		7.202731				7.977775			6.78461	6.829154	6.760351	6.632406			7.754576		7.555961			(5E,17Z)-18-bromo-octadeca-5,17-diene-15-ynoic acid_RT3	INCHIKEY:RJHPNNYGRMJAPM-MZGZWARZSA-N	C 19H 29BrO 2	368.1	11.33	0.99
alpha-Sinensal_RT4				8.499572																					alpha-Sinensal_RT4	HMDB:HMDB38215	C 15H 22O	218.2	10.55	0.47
5-Aminopentanamide_RT8						4.898968	7.141277	7.198996	7.186012		5.985194	6.757769		4.290906				6.654048	7.025413			6.910964	7.215675	7.205852	5-Aminopentanamide_RT8	HMDB:HMDB12176	C 5H 12N 2O	116.1	13.06	0
2-Phenylethyl hexanoate_RT9	8.542469	8.978753		8.935655														9.80865		9.471921					2-Phenylethyl hexanoate_RT9	HMDB:HMDB37718	C 14H 20O 2	220.1	23.8	0.67
Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside_RT2	6.720668																								Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside_RT2	INCHIKEY:WDUYBXKVCQBWDD-CHOIMDSXSA-N	C 29H 34O 18	670.2	7.18	0.47
Propyl 1-(propylthio)propyl disulfide_RT4						6.139949		8.510986		8.548999					6.31653			6.723001		6.725973	8.570844	6.73936	6.772873		Propyl 1-(propylthio)propyl disulfide_RT4	HMDB:HMDB33040	C 9H 20S 3	224.1	12.07	0.71
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)_RT2	7.156952	6.949449																							Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)_RT2	INCHIKEY:WINFSIMEBFWGGD-GCBQWBCUSA-N	C 29H 32O 17	652.2	9.69	0.02
Flavanone hydrazone_RT3							5.304044		6.864799	7.276785	7.30119	7.196735										6.226291			Flavanone hydrazone_RT3	CASNO:1692-46-2	C 15H 14N 2O	238.1	13.64	0
5Z-Tetradecenyl acetate_RT8				8.332306		7.975028					8.024768		9.13548	8.423871				9.555141		9.656479					5Z-Tetradecenyl acetate_RT8	INCHIKEY:IAGBQBDKOCVGCC-KHPPLWFESA-N	C 16H 30O 2	254.2	23.86	0.61
Telaprevir (VX-950)_RT3	6.326154	5.717991	6.181121	5.160227	5.537091	5.796206								5.124108			5.295772	5.863575							Telaprevir (VX-950)_RT3	INCHIKEY:BBAWEDCPNXPBQM-WRWQEFDNSA-N	C 36H 53N 7O 6	679.4	15.23	0
PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(11Z))_RT3	7.435723	7.329797	7.376476			7.543623		6.719533	5.847562	6.56879			7.23842	7.691521		7.347415	6.87312	6.705261	7.0477	6.447544	6.501093	6.998721	6.667717	6.054294	PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(11Z))_RT3	INCHIKEY:ZOKJTLSPOIGBNE-JSDIFLJDSA-N	C 51H 87O 13P	938.6	18.51	0.2
NCGC00381290-01!2,3,6,8-tetrahydroxy-1-methylxanthen-9-one_RT2							5.681745	6.096644	5.792603	5.665013		4.944489	6.580902	6.801206	5.88438		4.211129		6.467	6.249228	5.727222				NCGC00381290-01!2,3,6,8-tetrahydroxy-1-methylxanthen-9-one_RT2	INCHIKEY:YPBXGIBBOZOVPM-UHFFFAOYSA-N	C 14H 10O 6	274	6.39	0
5(6)-Pentyl-1,4-dioxan-2-one_RT6		6.486676	6.846306						6.194679								6.305745	6.515283	6.130747	6.796285	6.109789	6.588269			5(6)-Pentyl-1,4-dioxan-2-one_RT6	HMDB:HMDB37146	C 18H 32O 6	344.2	11.94	0.17
PE(18:3(6Z,9Z,12Z)/22:0)_RT3	5.956788	5.456398	5.808021	6.153904	5.748476									6.640724	6.258829	4.658613		5.860859	6.110939	6.223395	6.015182	5.144355			PE(18:3(6Z,9Z,12Z)/22:0)_RT3	HMDB:HMDB09138	C 45H 84NO 8P	797.6	19.81	0.02
10-methyl-heptadecanoic acid_RT3			7.676359		7.631727	7.560598	7.761369	7.739038	7.601449	7.828269	7.405234	7.460449	7.179004		7.808471	7.588264	7.870925				7.912227	7.958926		7.729248	10-methyl-heptadecanoic acid_RT3	INCHIKEY:OQCDKBAXFALNLD-UHFFFAOYSA-N	C 18H 36O 2	284.3	2.87	0.81
Simvastatin (Zocor)_RT2		5.249369		5.614433	5.330696		6.605517	6.751415	6.470481	6.448857	5.027335	6.090134	6.798613	5.571207			6.385341	6.037845	6.482899	6.312799	6.191516	6.578446	6.315986	6.529734	Simvastatin (Zocor)_RT2	INCHIKEY:RYMZZMVNJRMUDD-QFUKYPGNSA-N	C 25H 38O 5	418.3	17.53	0.03
PC(4:0/4:0)_RT3	7.444244	7.251586	7.512093	7.096732	7.321751	7.672715			6.421627					4.870999		7.605361	7.246427	6.96398		6.380656	6.477828				PC(4:0/4:0)_RT3	INCHIKEY:QIJYAMAPPUXBSC-CQSZACIVSA-N	C 16H 32NO 8P	397.2	13.92	0
7-Ethyl-3,5-dimethyl-2E,4E,6E,8E-decatetraene_RT6																7.882033									7-Ethyl-3,5-dimethyl-2E,4E,6E,8E-decatetraene_RT6	INCHIKEY:RKNOJTYEIYRWSG-XQFHSVKWSA-N	C 14H 22	190.2	27.35	0.47
Arborinine_RT1	7.709404	7.783236	7.68523	7.803572	8.126879	7.816153	7.110517	7.204204	7.591578	6.862988	6.998194	6.753401	6.833216	7.335661	7.562901	7.682064	7.91924	7.778478	8.090614	7.883628	7.112811	7.770336	7.093657	6.117709	Arborinine_RT1	HMDB:HMDB30177	C 16H 15NO 4	285.1	1.21	0.03
PI 27:2_RT3					5.085626		6.996867	7.043401	6.729858	6.933014	7.000795	7.074909	5.346433		5.837272				6.705775	6.611801	7.07935	7.354252	7.397316	7.149526	PI 27:2_RT3	INCHIKEY:DAVKWPCQPOTLCG-KTVREBCESA-N	C 36H 65O 13P	736.4	11.61	0
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate_RT1	6.624647					7.235291											7.37084	8.318445							Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate_RT1	HMDB:HMDB35257	C 31H 48O 4	484.4	10.81	0.08
Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT3	6.019753	5.709771	6.942827	7.002789	7.287712		6.910887	7.098928	6.957421	7.021826	6.645221	6.63952	7.058322	5.462727	6.102051		7.12184	6.992402	6.827422	6.894971	7.027344	6.656295	6.622468	6.670548	Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT3	CASNO:13887-98-4	C 8H 14O 7	222.1	9.87	0.76
3-Hydroxy-9-(4-hydroxyphenyl)-1H,3H-naphtho[1,8-cd]pyran-1-one_RT3	7.524159	7.066982	6.952268	7.239699	6.841888	5.92625	7.226897	7.247835			7.034919		7.44818		7.077692	5.552331	7.101464	7.316003	7.033949	7.225362	7.223765	6.965836	6.718953	6.778177	3-Hydroxy-9-(4-hydroxyphenyl)-1H,3H-naphtho[1,8-cd]pyran-1-one_RT3	HMDB:HMDB39404	C 18H 12O 4	292.1	9.92	0.6
R(+)-SCH-23390 hydrochloride_RT2																			7.176195			7.209054			R(+)-SCH-23390 hydrochloride_RT2	INCHIKEY:GOTMKOSCLKVOGG-OAHLLOKOSA-N	C 17H 18ClNO	287.1	20.6	0.56
Pelargonidin 3-(6''-malonylglucoside)-5-(6'''-acetylglucoside)								5.132808	6.901888		6.985196		6.324602	5.43645	5.323854							7.111884	6.531497	6.803586	Pelargonidin 3-(6''-malonylglucoside)-5-(6'''-acetylglucoside)	INCHIKEY:ZSWZCQVZLNDROK-QPZCVUNBSA-O	C 32H 35O 19	723.2	1.28	0.01
Acetamide, N-(2-chloroethyl)-_RT2	7.979587	7.995504	8.021924	8.283547	8.20802		8.174251			8.050091				8.105393				8.039215	8.247186	8.182712	8.149348	8.182659	8.156623		Acetamide, N-(2-chloroethyl)-_RT2	CASNO:7355-58-0	C 4H 8ClNO	121	20.19	0.36
Acetylvalerenolic acid_RT3		7.469209			6.481922		6.854836	7.042876		7.616865	7.087969	7.65636		7.373569		7.427039							7.65755	7.567708	Acetylvalerenolic acid_RT3	HMDB:HMDB35687	C 17H 24O 4	292.2	14.78	0.19
Valenciachrome_RT11							6.802915	8.602579		7.15419	6.515317	6.985474							6.420625	7.427037	7.736503	6.575729		7.185167	Valenciachrome_RT11	HMDB:HMDB36849	C 27H 40O 3	412.3	20.77	0.08
3-Indole carboxylic acid glucuronide_RT1				7.526656																					3-Indole carboxylic acid glucuronide_RT1	HMDB:HMDB13189	C 15H 15NO 8	337.1	3.17	0.47
.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT3	7.713529	7.216429	7.106818		7.56812	7.653941			8.002094			7.613861					8.074664		7.943088				7.551229		.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT3	CASNO:959266-89-8	C 20H 44O 3Si 2	388.3	16.38	0.92
PA(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))			5.880919							5.969573		4.921546	6.663692	5.127047	5.904226							4.622796			PA(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))	INCHIKEY:FATMLLZTTXRETO-HHDPSTOSSA-N	C 41H 69O 8P	720.5	16.14	0.02
NCGC00347775-02!(Z)-5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid_RT2	7.521062													9.042774			8.768534		7.068673	7.446663			7.062736		NCGC00347775-02!(Z)-5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid_RT2	INCHIKEY:LRLROPFPFABQRF-CBYQQGIISA-N	C 20H 32O 4	336.2	11.09	0.71
16-Hydroxy hexadecanoic acid	7.776268	6.99923		6.919163	7.415655	7.920948			6.359766		6.583051		7.198715	6.548283	6.971301	7.622645		7.432098						6.987278	16-Hydroxy hexadecanoic acid	HMDB:HMDB06294	C 16H 31O 3	271.2	10.76	0.05
Theonellasterol C_RT5		6.857796																							Theonellasterol C_RT5	INCHIKEY:SRPXWUUCXMMCIM-OURBDJLXSA-N	C 30H 48O 2	440.4	15.32	0.47
PA 33:7							5.090096		5.569643					6.06244	6.077954	6.846479									PA 33:7	INCHIKEY:COWRRNSCFUMPPM-FPWYYMBCNA-N	C 36H 57O 8P	648.4	13.3	0.26
26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol_RT1								4.557648				5.682527		6.315108	6.299014		5.016041	5.922847	5.121164	6.681629	6.380165	6.227986	6.113783	6.187698	26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol_RT1	INCHIKEY:QZGLVEKNRHZOIB-PXKDVQFDSA-N	C 26H 39F 3O 2	440.3	1.6	0.01
4-Thiouridine_RT1	6.677351	6.87692	7.259171	6.841958	7.280074	7.195495	5.549502	7.566055	6.05703	6.931013		7.597208		7.58483	7.586498	6.751094	7.223443		6.036225	6.707516	6.759335	7.199095	7.631947		4-Thiouridine_RT1	CASNO:13957-31-8	C 9H 12N 2O 5S	260	1.33	0.98
Cinacalcet_RT2		6.94066	6.810365			5.85897	7.745308	8.048956	7.545187	8.32275	7.193295	6.921507	7.533145	6.567672	6.849133			7.110422	7.029785	7.338299	6.880722	7.24428	6.400698	6.793981	Cinacalcet_RT2	HMDB:HMDB15147	C 22H 22F 3N	357.2	2.66	0
18-carboxy-19,20-dinor-leukotriene E4	5.567936	5.080857	6.393145	5.720049	5.629828	5.226821	6.231987	6.013646	5.092428	5.517745		5.261438		5.890841	6.23466	5.499211			5.981484	5.131219					18-carboxy-19,20-dinor-leukotriene E4	INCHIKEY:OXCSBZDIZXLXRX-AVYHYKEVSA-N	C 21H 31NO 7S	441.2	6.15	0.28
Panaquinquecol 5_RT2	8.678989		8.892719	6.744506	7.350488	8.667445									6.375865										Panaquinquecol 5_RT2	HMDB:HMDB39356	C 14H 18O	202.1	1.2	0.01
Pyrohyperforin_RT1			8.292915		8.046093				7.868653				7.487222	8.42661							7.589185				Pyrohyperforin_RT1	HMDB:HMDB35899	C 35H 50O 4	534.4	13.37	0.68
PG(14:1(9Z)/14:0)																	6.563057		4.737948						PG(14:1(9Z)/14:0)	INCHIKEY:QVVGHZSFBWIYTR-NVAOOZJESA-N	C 34H 65O 10P	664.4	10.81	0.49
PG(18:3(9Z,12Z,15Z)/18:1(11Z))_RT1							6.001441	6.4484					6.61992	6.394989	4.945736				6.813059	6.538198	6.238004	6.49989	6.336685	6.346035	PG(18:3(9Z,12Z,15Z)/18:1(11Z))_RT1	HMDB:HMDB10678	C 42H 75O 10P	770.5	14.49	0
2-Hydroxylauroylcarnitine_RT4									6.673256						6.230724	7.303092	7.313021	6.945021							2-Hydroxylauroylcarnitine_RT4	HMDB:HMDB13164	C 19H 37NO 5	359.3	11.5	0
Agavoside B_RT3							7.329535	7.422375	6.922968	7.14818	7.113348	7.088375	5.796626				7.08208		7.165399	7.406222	7.916672	7.693068	7.493654	7.193989	Agavoside B_RT3	HMDB:HMDB34211	C 39H 62O 14	754.4	12.78	0
MLS001148663-01!MORANTEL TARTRATE SALT_RT3					5.671392												6.452342								MLS001148663-01!MORANTEL TARTRATE SALT_RT3	INCHIKEY:GGXQONWGCAQGNA-FXRZFVDSSA-N	C 16H 22N 2O 6S	370.1	10.04	0.51
PA(15:1(9Z)/18:3(9Z,12Z,15Z))	4.715743					4.958363		6.418454					6.292248	5.86798					6.323118	6.906755					PA(15:1(9Z)/18:3(9Z,12Z,15Z))	INCHIKEY:DVTMSCADTVTDJI-INFSDCEPSA-N	C 36H 63O 8P	654.4	15.75	0.13
NCGC00347750-02!(E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid_RT1					5.742846	5.797068	5.872386		5.46713	5.185996			5.926957	5.498723	5.312117	6.857528	5.432547		5.227134			5.050924			NCGC00347750-02!(E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid_RT1	INCHIKEY:OOEOVXMORBPOKC-DPIGXAQPSA-N	C 22H 41NO 7	431.3	9.97	0.22
Carmabin B_RT1	6.415657	6.788817	6.921019	6.624227	6.729709	6.731163							7.099046	6.996471	7.443525	6.476926	6.687001	6.840528							Carmabin B_RT1	INCHIKEY:FZTCTTODSSJQQB-XKDMFOEASA-N	C 40H 59N 5O 7	721.4	12.01	0
1-Octadecyl-sn-glycero-3-phosphoethanolamine	6.589364	7.13206	6.575529	6.552846	6.443714	6.924762	7.027941	6.684003			5.828495	6.131435		6.513373	7.214802	6.670194	7.148227		6.344573	7.166232	7.081335	6.783542	6.452527	6.975362	1-Octadecyl-sn-glycero-3-phosphoethanolamine	CASNO:34222-72-5	C 23H 50NO 6P	467.3	13.48	0.47
Atovaquone_RT1							6.851748	7.116762		7.213352									7.145241	7.077521	6.92978	6.965534			Atovaquone_RT1	CASNO:95233-18-4	C 22H 19ClO 3	366.1	12.38	0.04
5-Methyl-2-propyloxazole_RT1	6.327432	6.409873	6.322037	6.226038	6.757562	6.637872	6.23136	6.496684	6.040907	6.519227	6.843474	6.592261	6.565043	6.867148	6.758663	6.218354	6.370231	6.56448	6.664243	6.602403	6.483476	6.726674	6.400447	6.65762	5-Methyl-2-propyloxazole_RT1	HMDB:HMDB37861	C 7H 11NO	125.1	5.88	0.06
Maltulose_RT3							7.931095	6.768812	7.277962	7.046858						7.226739						6.73882			Maltulose_RT3	INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N	C 24H 44O 22	684.2	14.13	0.03
DGDG 26:1	5.823586	5.744924	5.882953	5.93996	6.275627	6.343835							5.540983	6.151663	6.257463	4.64411	5.01904	5.409083							DGDG 26:1	INCHIKEY:BDJHXFNBALAYPL-TWVVPPLVSA-N	C 41H 74O 15	806.5	13.33	0
Physapruin B	6.611058	7.393727	7.70826	7.030366	7.822779	6.970907			5.991736	4.898081			7.680557	7.619257	7.818873	7.351329			4.981482	5.421205	5.39149	5.849349			Physapruin B	HMDB:HMDB40671	C 34H 50O 9	602.3	12.59	0
DG 29:5_RT2		5.196104		6.450286	6.404919		7.641983	4.463966	6.518327	4.494658					5.828306	6.911749	7.02199	7.470077		7.588988					DG 29:5_RT2	INCHIKEY:PJVAMOCYDPDOSH-WSQKJCKQNA-N	C 32H 52O 5	516.4	15.34	0.05
Fumonisin AK1	8.219995	8.321196	8.319059	8.226913	8.230664	8.073887	8.460544	8.53473	8.351373	8.705886	8.23887	8.608562	8.287893	8.353064	8.367645	8.323192	8.408682	8.440681	8.582865	8.598577	8.627028	8.551793	8.274261	8.469565	Fumonisin AK1	HMDB:HMDB33397	C 30H 53NO 11	603.4	16.43	0.01
5-Hexyl-1,4-dioxan-2-one_RT3		7.123732	7.080009	8.28526	7.932365		8.81024	8.849418	8.319522				8.5483	7.153957			8.138901	8.076183	8.956718		8.937856				5-Hexyl-1,4-dioxan-2-one_RT3	HMDB:HMDB39587	C 10H 18O 3	186.1	10.77	0.04
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT1							7.825285	7.690168		7.736624		7.459526	7.363515						7.935409	8.051073	7.659003	7.99678	7.77077	7.73385	1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one_RT1	HMDB:HMDB29704	C 16H 24O	232.2	4.24	0
2-Methyl-4-propyl-1,3-oxathiane_RT8										9.385079	9.032094	9.19635					9.276345								2-Methyl-4-propyl-1,3-oxathiane_RT8	HMDB:HMDB31572	C 8H 16OS	160.1	26.99	0
Porphobilinogen_RT1	8.379841	6.174821	6.178279	6.481443	9.036916	6.471099		5.750838		4.950147	8.432375	5.348961	5.493333	6.306513	4.206152	5.489232	6.489077	6.442748	6.185094	5.930439	5.778641	5.797116	6.270739	6.492278	Porphobilinogen_RT1	CASNO:487-90-1	C 10H 14N 2O 4	226.1	1.23	0.16
Thiolutin		5.862657	6.303677		5.561104		7.051584	7.389596		7.47976	7.162632	7.403718	6.767996		7.261856				6.603545	6.788026	6.952748	6.735446	7.042938	7.144529	Thiolutin	HMDB:HMDB34228	C 8H 8N 2O 2S 2	228	1.22	0
dTDP			4.485803					6.552681		5.398691	6.706882	5.784704	5.716868	4.890933	4.919032		5.138172	5.202326	6.870334	7.117014	6.943366		6.155044	6.59964	dTDP	HMDB:HMDB01274	C 10H 16N 2O 11P 2	402	2.77	0.01
11-methyl-octadecanoic acid_RT3																				7.026055					11-methyl-octadecanoic acid_RT3	INCHIKEY:XBRZUTLRIVYERP-UHFFFAOYSA-N	C 19H 38O 2	298.3	23.78	0.47
DG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/20:5(5Z,8Z,11Z,14Z,17Z)) (d5)_RT2				4.847032				5.372113	5.076872				6.158282		6.092888		5.207974	5.239105	4.981673	6.479912	6.234443	6.180072	6.036105		DG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/20:5(5Z,8Z,11Z,14Z,17Z)) (d5)_RT2	INCHIKEY:TXYVJIXIUGRAFF-VSBNSUKNSA-N	C 43H 64O 5	665.5	19.73	0.06
PC(O-14:0/O-14:0)_RT2				7.328897						7.023653										6.87347					PC(O-14:0/O-14:0)_RT2	INCHIKEY:DAYFLFDXFQCPCQ-PSXMRANNSA-N	C 36H 76NO 6P	649.5	17.66	0.62
Gliquidone_RT1										7.057319															Gliquidone_RT1	HMDB:HMDB15381	C 27H 33N 3O 6S	527.2	5.58	0.47
Enterocin L50_RT4	5.880134	5.056716	6.159494		6.405658	5.336351	4.788218	6.272264	5.327294	6.286448	6.158737	6.25838		6.305954	6.488489	6.106999	5.995856		6.297992	6.091938	6.413485	5.138943	5.643968		Enterocin L50_RT4	HMDB:HMDB38285	C 30H 33Cl 2F 3N 2O 2	580.2	10.98	0.51
3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT4			4.888543	5.800607	5.386856		6.396621	6.334689	5.802333	6.068523		5.860406	6.035773				4.809914	4.94699	6.29561	6.453607	5.945201	6.452367	6.399706	6.589807	3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT4	HMDB:HMDB39307	C 19H 20O 12	440.1	13.07	0
Ketoleucine_RT4	7.614699													6.533995		8.004863									Ketoleucine_RT4	HMDB:HMDB00695	C 6H 10O 3	130.1	16.33	0.59
Neodiospyrin_RT2	7.294633	7.395946	4.767537	7.097919	5.07099		5.098629	7.096311	4.824748	6.955352				7.158936	7.163096	7.243967	7.603387	7.559953	7.35744	6.987808		7.183361	6.919493		Neodiospyrin_RT2	HMDB:HMDB29538	C 22H 14O 6	374.1	26.02	0.64
Phenoxybenzamine_RT5	6.217822	5.827028	5.592815	5.683954	5.643445	6.130382	6.362152	6.229474	6.467931	6.422715	6.608705	6.422369		4.881071	5.085382	5.421168	6.171558	6.037946	6.484391	6.218065	6.152078	6.135289	6.218676	6.223574	Phenoxybenzamine_RT5	CASNO:59-96-1	C 18H 22ClNO	303.1	20.78	0
PC 26:7_RT1			7.159017			6.538815			5.464399							6.969388					5.317528				PC 26:7_RT1	INCHIKEY:DKHFJTZWARXONF-QJKXENQSNA-N	C 34H 54NO 8P	635.4	12.56	0.73
Gossypetin 3-O-sulfate	7.154853	6.478671	7.390879	6.405939	7.019665	6.698144	5.91995		4.854486							6.160909	6.656334	6.505462		4.383048					Gossypetin 3-O-sulfate	INCHIKEY:DKWTYAUCZMJXTJ-UHFFFAOYSA-N	C 15H 10O 11S	398	0.93	0
N-(2-fluro-ethyl) 2-methyl-arachidonoyl amine_RT2	6.411362			6.024546	5.712975									4.831887		6.613875			6.551099		6.989158		7.249542		N-(2-fluro-ethyl) 2-methyl-arachidonoyl amine_RT2	INCHIKEY:HMMNZALKMVCHHZ-ZKWNWVNESA-N	C 23H 38FNO	363.3	16.15	0.53
N-Carbamoyl glucuronide lorcaserin_RT1	6.165826	6.221093	6.568815	5.597634	6.486481	5.740353	5.627674	5.92836	5.801433	4.948914	5.573514	4.931759	5.50093	6.024855	6.516414		5.775934	5.810977	5.128222	5.096022		5.153997	5.462263		N-Carbamoyl glucuronide lorcaserin_RT1	HMDB:HMDB61159	C 21H 28ClNO 5	409.2	6.45	0.01
2E,8Z-dodecadienoic acid_RT3				8.459967	8.525259		8.589403	8.633401	8.474813	8.648943	8.380325	8.464281	8.407469	8.420974		8.469775		8.647717	8.736488	8.763237	8.753299	8.705475	8.567773	8.52584	2E,8Z-dodecadienoic acid_RT3	INCHIKEY:FWXDEWYURMQUOL-JWPKELMXSA-N	C 12H 20O 2	196.1	24.82	0
Roseotoxin A							5.08131			6.652946	5.087719								5.797897	6.459018	6.615118	7.295693	6.491355	6.244916	Roseotoxin A	INCHIKEY:IXHIUUIJSWNPTJ-UHFFFAOYSA-N	C 31H 53N 5O 7	607.4	13.55	0
Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT2	5.118218	6.289486	6.055998	6.113226	5.384947	6.095805	6.7957	6.869173	6.484594	6.237424	6.825566	5.585885	5.838281	5.550107	5.756262	5.920251	6.012262	5.673566	6.500781	6.91553	6.843829		5.883605	6.160292	Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT2	HMDB:HMDB35502	C 16H 19NO 8	353.1	2.77	0.03
PC(O-2:0/2:0)	7.031922	6.774872	7.37418	7.063301	7.0718	6.834173	6.520655	6.420152	6.571705	6.803383	5.373708	6.511844	7.011892	6.933576	7.368814	6.706905	6.811782	7.102512	6.923221	6.842074	6.85397	6.784937	6.837999	6.172754	PC(O-2:0/2:0)	INCHIKEY:OLGKYSVSAKLUHK-GFCCVEGCSA-N	C 12H 26NO 7P	327.1	9.45	0.07
Terephthalic acid_RT8	6.250401	5.030437	7.063795	7.462997	7.510458		7.888507	7.796551	7.203444	7.791946	6.238875	7.598122	7.603921	5.224158	5.8458	4.948802	7.66563	6.821781	7.94877	8.06443	7.741001	6.288514	7.796033	7.813701	Terephthalic acid_RT8	CASNO:100-21-0	C 8H 6O 4	166	15.89	0.34
PE 27:2_RT1															6.441581										PE 27:2_RT1	INCHIKEY:GXFRBWCCRNWWKS-AHMPYENPNA-N	C 32H 60NO 8P	617.4	14.44	0.47
3,4-Dihydrocoumarin_RT1				8.828243																					3,4-Dihydrocoumarin_RT1	CASNO:119-84-6	C 9H 8O 2	148.1	3.15	0.47
Neoacrimarine E_RT1						7.234327							7.820435	6.661991	6.678013		7.259559	7.232152		6.785315	7.171638				Neoacrimarine E_RT1	HMDB:HMDB40767	C 35H 35NO 9	613.2	7.6	0.16
(2E,4Z,7Z)-2,4,7-Tridecatrienal_RT3							7.994509		8.330206																(2E,4Z,7Z)-2,4,7-Tridecatrienal_RT3	HMDB:HMDB33545	C 13H 20O	192.2	11.61	0.04
PC 34:9	6.411803	6.336072	6.110686	6.533943	6.617586	5.646102	6.896926	6.944448		6.803221	6.922077		6.5935	6.883302		6.562583	6.214808	6.421312	6.792327						PC 34:9	INCHIKEY:NSRHQQFIKUZLDM-JFRSKGKSNA-N	C 42H 66NO 8P	743.5	9.6	0.47
Esprocarb_RT5										6.476332															Esprocarb_RT5	CASNO:85785-20-2	C 15H 23NOS	265.2	8.59	0.47
6-oxo capric acid_RT8	7.393012					8.20997				8.853916		8.680569				7.528792				9.010857		8.94338	8.81022	8.766371	6-oxo capric acid_RT8	INCHIKEY:HWBQEMISDOEBJH-UHFFFAOYSA-N	C 10H 18O 3	186.1	13.82	0.02
MLS001076686-01!Tizanidine hydrochloride64461-82-1				5.839681										5.930457	5.812248	5.14228	6.484562	6.102313				5.480626	5.632359	5.34504	MLS001076686-01!Tizanidine hydrochloride64461-82-1	INCHIKEY:ZWUKMNZJRDGCTQ-UHFFFAOYSA-N	C 9H 9Cl 2N 5S	289	1.64	0.02
cedr-8-ene_RT5						7.766229																			cedr-8-ene_RT5	INCHIKEY:IRAQOCYXUMOFCW-OSFYFWSMSA-N	C 15H 24	204.2	8.78	0.47
Ustiloxin B_RT3							6.917321	7.429471	7.203808	7.300516	7.473163	7.425498	5.07472	6.346082	5.789091		5.084174	4.955576	7.313287	7.23915	7.096285	7.394656	7.212012	7.165238	Ustiloxin B_RT3	HMDB:HMDB41373	C 26H 39N 5O 12S	645.2	13.62	0
(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide_RT2									7.585829		7.202465										7.824279		7.291515		(2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide_RT2	HMDB:HMDB33530	C 15H 21NO	231.2	17.52	0.7
N-Acetyl-D-glucosaminyldiphosphodolichol_RT4	4.306207		4.953693		5.665098		6.561807	6.587882	6.612853	6.599216	6.667966	6.80624		5.431561	6.39319	5.146176			6.731695	6.752198	6.690916	6.564364	6.392972	6.51688	N-Acetyl-D-glucosaminyldiphosphodolichol_RT4	HMDB:HMDB01445	C 23H 43NO 12P 2	587.2	9.26	0
Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT3		5.055478	5.819968										6.329584	6.781151	7.176746	7.473011	6.677665	6.657999							Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside_RT3	INCHIKEY:TVBJKPLTBPGHDJ-BJHUNLLKSA-N	C 33H 40O 14	660.2	14.96	0
6-Hydroxymelatonin glucuronide_RT2	7.656724	7.664047	7.462191	7.354818	7.064135		7.725389	7.580898	7.690875	6.939459	7.632989	7.628554	7.680695	7.645121	7.515588	7.619439	7.547926	7.642391	7.73327	7.80895	7.427718	7.664647	7.729434	7.557234	6-Hydroxymelatonin glucuronide_RT2	HMDB:HMDB60786	C 19H 24N 2O 9	424.1	9.38	0.03
Rosuvastatin_RT2	7.53328	7.578415	8.084051	7.628969	7.920221	7.63527	8.360765	8.419586	8.335301	8.436251	8.204196	8.476518	7.826266	7.406739	7.854129	7.583777	7.33136	7.495842	8.780598	8.464	8.306495	8.301946	7.875836	8.195632	Rosuvastatin_RT2	HMDB:HMDB15230	C 22H 28FN 3O 6S	481.2	6.41	0
MG 16:4_RT5	6.172074	6.260664	6.362887		5.752687	6.399345	5.184755	6.106135	5.430913	5.913455		5.55442		5.949635	5.600148	6.487489	6.461869	6.646301	5.852717	6.144679	5.993789	6.108106	6.061169	5.370993	MG 16:4_RT5	INCHIKEY:FDVIMHUWXYBIGZ-BEGPLMEHNA-N	C 19H 30O 4	322.2	14.11	0.08
17-oxo-20Z-hexacosenoic acid_RT3	4.332477		5.191773		5.113535				8.016973					7.596923			5.984684	5.332658		7.37089	7.961059		7.083466	6.880796	17-oxo-20Z-hexacosenoic acid_RT3	INCHIKEY:KBDNHCBOCXMQNL-SSZFMOIBSA-N	C 26H 48O 3	408.4	13.79	0.56
N-3-Oxododecanoyl-L-homoserine lactone_RT1	6.52342	6.340397	5.897012	6.832145	6.393777	6.468777			4.846627	4.94273			6.784984	6.194549	6.364414	6.73473	6.648653	6.258666	6.464525	5.829702	5.031841	6.239995			N-3-Oxododecanoyl-L-homoserine lactone_RT1	CASNO:168982-69-2	C 16H 27NO 4	297.2	10.67	0
3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene_RT1	5.412386	4.769218	5.186051	5.097992	4.757417	5.192034							5.713933	6.353959	6.299888	5.368764	6.608631	6.706097							3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene_RT1	HMDB:HMDB32700	C 19H 26O 5	334.2	8.02	0
Lagerstroemine_RT2	7.118885		6.460904	6.782666			5.876553	6.090385	5.427403	6.304064	6.30268	5.731253	7.114965		7.36947	6.884332	7.024749		5.941679	5.498736	5.574227	5.337458	5.496758	5.988804	Lagerstroemine_RT2	HMDB:HMDB30229	C 26H 31NO 5	437.2	6.6	0.79
Codeine-6-glucuronide_RT2							7.239911		6.693194	6.531033												5.834486			Codeine-6-glucuronide_RT2	HMDB:HMDB60464	C 24H 29NO 9	475.2	2.21	0.07
5-Methyl-5E-hepten-2-one _RT5															8.967885										5-Methyl-5E-hepten-2-one _RT5	INCHIKEY:UBAUYTYZPNZXIM-QPJJXVBHSA-N	C 8H 14O	126.1	4.64	0.47
U-83836E		6.477109	6.907958	6.780652	7.045953	6.679946		5.00749		4.9142		5.760277	6.851069	6.732944	6.476901	5.95347	6.236113	6.691467	5.257479	5.015641		4.902051	6.270985	6.263537	U-83836E	CASNO:137018-55-4	C 30H 44N 6O 2	520.4	14.85	0
19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3_RT1							4.943716						6.253348	5.120827	7.031799	5.596084	6.402293	7.340781		4.724831	5.392101				19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3_RT1	INCHIKEY:HHGRMHMXKPQNGF-ZCZQXKTASA-N	C 26H 40O 3	400.3	10.76	0
LysoPC(18:0)_RT1							8.656805					7.514874		7.022976	7.446876	7.32885					7.739496	8.078181		7.491317	LysoPC(18:0)_RT1	HMDB:HMDB10384	C 26H 54NO 7P	523.4	12.94	0.71
DIGOXIN_RT2			5.486727										6.412416	6.520085	6.024415										DIGOXIN_RT2	INCHIKEY:LTMHDMANZUZIPE-YUICGFAKSA-N	C 41H 64O 14	780.4	14.11	0
PS 37:10							6.442186	6.54099	6.533032	7.022394	7.258276	7.290569							5.976601	5.926271	6.750493	6.719128	6.535079	7.459043	PS 37:10	INCHIKEY:MYWNLKYBWARMMW-GAAPRBDDSA-N	C 43H 64NO 10P	785.4	12.77	0
GlcCer(d15:2(4E,6E)/20:0)	5.646986	7.097418	6.888021					6.759301			4.809963			6.303174		6.484771	5.869525	6.552076		6.499054					GlcCer(d15:2(4E,6E)/20:0)	INCHIKEY:BVOKWRSQHOHBGX-BFVXUEDNSA-N	C 41H 77NO 8	711.6	16.23	0.03
PS(20:3(8Z,11Z,14Z)/0:0)_RT2			4.788338		5.204798		7.11545	6.95829	6.690893	6.753427	6.998064	7.637351		6.869788	6.690664		6.903928	6.633279	7.400675	7.250011	7.548201	7.187683	7.66674	7.116222	PS(20:3(8Z,11Z,14Z)/0:0)_RT2	INCHIKEY:FTZJCZOBXWCRPG-YLXGIGILSA-N	C 26H 46NO 9P	547.3	9.08	0
p-Bromophenylacetic acid_RT1									4.872761	5.614304	6.621762	6.679423										5.926216	4.757032		p-Bromophenylacetic acid_RT1	CASNO:1878-68-8	C 8H 7BrO 2	214	0.15	0
Phenindamine_RT7		7.889175	7.270589							7.631933		7.910454				7.543059				7.795808	7.240189				Phenindamine_RT7	CASNO:82-88-2	C 19H 19N	261.2	16.08	0.2
Nb-Arachidoyltryptamine_RT11							7.250409	7.716969	7.906384	7.393997	7.118691	6.964375							7.59469		7.924269	7.906775	7.590292	7.15789	Nb-Arachidoyltryptamine_RT11	HMDB:HMDB40817	C 30H 50N 2O	454.4	16.15	0
C.I. Solvent Red 80_RT7			7.705083	7.796003	7.69993	7.238021		6.515344		6.289771		5.772945			7.222089		7.29302	7.513334	6.079823	6.472091	8.307612	6.377594			C.I. Solvent Red 80_RT7	HMDB:HMDB37521	C 18H 16N 2O 3	308.1	12.08	0.19
N-Acetylputrescinium_RT2	4.90935	5.081782	5.942393	6.256467	5.866021		5.318147	6.183156	5.95668	6.190084	6.100809	5.598173		4.949576	6.336356	5.771032	6.36123	5.679247	6.119993	6.116893	6.198336	5.791853	6.40241	4.690977	N-Acetylputrescinium_RT2	HMDB:HMDB60268	C 6H 14N 2O	130.1	20.81	0.64
Pazopanib		5.445614	6.085577		6.484083	5.548824					5.561948		5.61378	6.005322	6.839904	6.271988	6.020342	5.752967	5.317151	4.381629	5.162644	5.181143			Pazopanib	INCHIKEY:CUIHSIWYWATEQL-UHFFFAOYSA-N	C 21H 23N 7O 2S	437.2	11	0.03
BL V_RT1	7.010666	6.461617		7.052917	6.897951	6.693768	5.639195	6.61659	5.657687	6.437376			6.957306	6.841269	7.015215	6.795608			6.538812	6.543743	6.069713				BL V_RT1	HMDB:HMDB39567	C 22H 16O 9	424.1	8.09	0.02
(R)-(+)-Citronellic acid_RT12										9.456293	9.194343				8.870251		9.033739								(R)-(+)-Citronellic acid_RT12	CASNO:18951-85-4	C 10H 18O 2	170.1	26.76	0.07
Dexamethasone, 3,20-bisethoximes_RT2										6.676539															Dexamethasone, 3,20-bisethoximes_RT2	INCHIKEY:AGMGAXPJOQDJIE-CSEXCHTCSA-N	C 26H 39FN 2O 5	478.3	12.42	0.47
BMS-196087-MA omapatrilat metabolite, methyl acrylate derivative	5.713328	5.853103	6.021314	7.067458	6.700631		7.262695	6.221469	5.89657	6.505529		5.964036	6.233067			5.606373	6.381726	6.117464	8.014763	8.373232	5.446754	5.830722	4.612439	5.792977	BMS-196087-MA omapatrilat metabolite, methyl acrylate derivative	CASNO:959065-58-8	C 13H 16O 4S	268.1	1.13	0.27
Phytosphingosine-1-P				6.463745					6.542963	6.455705	5.515269				6.96651	6.807699	6.809178	6.696579	6.102677	6.076021	6.18481			5.305881	Phytosphingosine-1-P	HMDB:HMDB12280	C 18H 40NO 6P	397.3	17.51	0.08
Nb-Tricosanoyltryptamine							5.795417	5.995534	5.973247	5.864797								5.25843	5.199976	7.009694	6.351015	5.946162	6.2824	5.929035	Nb-Tricosanoyltryptamine	HMDB:HMDB40818	C 33H 56N 2O	496.4	10.56	0
methyl 13,15-epidioxy-12-hydroperoxy-9Z,16E-octadecadienoate	7.210882	8.903367	8.92588	6.402681	6.012479		7.562726	8.163087	7.731986	7.85826	7.109365	7.789579				7.435345	7.941245	7.428732	7.56325	7.80956	7.555598	8.140154	7.918666	7.286969	methyl 13,15-epidioxy-12-hydroperoxy-9Z,16E-octadecadienoate	INCHIKEY:AYJPVJZMJVVOFU-RQIWQTQWSA-N	C 19H 32O 6	356.2	16.17	0
5beta-scymnol sulfate									5.812308								6.762548	5.773178							5beta-scymnol sulfate	INCHIKEY:JKUSPYUETNXNRO-JWBDLDPOSA-N	C 27H 48O 9S	548.3	13.75	0.18
(+/-)-3-(Methylthio)heptanal_RT9	9.038189							9.356268															9.276562		(+/-)-3-(Methylthio)heptanal_RT9	HMDB:HMDB32426	C 8H 16OS	160.1	28.3	0.64
8-Heptadecenal_RT1	7.032427	7.16703	7.10057	6.213926	6.768597	5.181973		4.521046	5.892159	6.890196	4.829774			7.042487	7.080988	6.672849	7.094416	7.159842	7.122346	7.132087	7.227968	6.996944	5.831232	5.043431	8-Heptadecenal_RT1	HMDB:HMDB41335	C 17H 32O	252.2	9.01	0.07
PC(17:0/16:1(9Z))_RT3							6.128551	6.952932	6.168375	4.54009		4.61294	5.333265						6.782202	7.29662	7.284169	6.769793	7.415473	6.966594	PC(17:0/16:1(9Z))_RT3	INCHIKEY:DISVYZNGGMDUPX-VEAYGOGPSA-N	C 41H 80NO 8P	745.6	17.47	0
2,3-Diphenylpyrazine_RT2																			6.59622						2,3-Diphenylpyrazine_RT2	HMDB:HMDB32981	C 16H 12N 2	232.1	16.08	0.47
PA(18:0/18:4(6Z,9Z,12Z,15Z))_RT1				7.377289			7.970399	7.464594	5.357798					7.335246	4.916842				8.861497	7.952565	8.570351	8.142405	8.364122	7.567479	PA(18:0/18:4(6Z,9Z,12Z,15Z))_RT1	INCHIKEY:JQZQZNKKBCUAHJ-QKAWOXPJSA-N	C 39H 69O 8P	696.5	15.45	0
Amoxicillin (Amoxycillin)_RT3								6.985132	7.371943	6.808958			6.680137	6.68578											Amoxicillin (Amoxycillin)_RT3	INCHIKEY:LSQZJLSUYDQPKJ-PUHVVEEASA-N	C 16H 19N 3O 5S	365.1	11.84	0.06
Annuionone B_RT5	8.124644			7.760654												7.824761	8.294001			7.898309					Annuionone B_RT5	HMDB:HMDB32121	C 13H 18O 3	222.1	9.28	0.36
Trp-Arg		5.163477					5.726265	6.022896	5.419487	6.13636	6.405031	6.375578			5.264299		6.122343	5.924431	6.564609	5.770912	5.855021	6.519215	5.867412	6.220552	Trp-Arg	INCHIKEY:LCPVBXOHXMBLFW-UHFFFAOYSA-N	C 17H 24N 6O 3	360.2	15.96	0
(8E)-Piperamide-C9:1_RT1	7.196208	7.052774	7.322231	7.092438	7.476349	7.083101	6.501594	6.566343	6.583134	6.358332	6.11966	6.486646	6.701509	7.205964	7.219769	7.110101	7.2169	7.246327	6.809788	6.915596	6.807743	6.652032	6.670622	6.436933	(8E)-Piperamide-C9:1_RT1	HMDB:HMDB38646	C 20H 27NO 3	329.2	10.48	0
Hydroxychloroquine			4.79078				5.143635			5.999771	5.348451	5.975512	5.764722	5.363179	5.288341		6.258333	6.080473	7.273147	5.351542	5.726727	6.020449		5.255134	Hydroxychloroquine	CASNO:118-42-3	C 18H 26ClN 3O	335.2	13.48	0.04
SQDG 30:5_RT1										5.135281										6.721147	5.875477				SQDG 30:5_RT1	INCHIKEY:NNDPEKZLYPQDDK-MIHVNFKGSA-N	C 39H 64O 12S	756.4	13.4	0.03
Trabectedin_RT1			6.688804		5.054445	4.926147								5.085345	6.788774		4.586135								Trabectedin_RT1	HMDB:HMDB15609	C 39H 43N 3O 11S	761.3	5.51	0.36
Ile-Gly-Ile	5.017414	4.751528	5.153396	5.595095	5.50371		4.83625			6.803877	4.810338	6.457227		6.197792	6.571789	6.205153	6.277717	6.229999	6.434995	6.449727	6.185753	6.782525	6.611004	6.687173	Ile-Gly-Ile	INCHIKEY:MQFGXJNSUJTXDT-UHFFFAOYSA-N	C 14H 27N 3O 4	301.2	6.13	0.01
8-(5-hexyl-furan-2-yl)-octanoic acid_RT12				7.461964																					8-(5-hexyl-furan-2-yl)-octanoic acid_RT12	INCHIKEY:SZNVIDWMWMWUCY-UHFFFAOYSA-N	C 18H 30O 3	294.2	12.95	0.47
Methyl (5E,17E)-18-bromo-octadeca-5,17-diene-15-ynoate_RT2	7.120872	7.156545	7.326705	6.762774	7.257408	7.457213		8.008904	7.885262	8.000072				7.168021	7.180785			7.156552	8.147752		8.043537	7.590904	7.550195	7.645133	Methyl (5E,17E)-18-bromo-octadeca-5,17-diene-15-ynoate_RT2	INCHIKEY:RJHPNNYGRMJAPM-GEFYFZSISA-N	C 19H 29BrO 2	368.1	10.27	0.56
(-)-1-Methylpropyl 1-propenyl disulfide_RT7	7.972634			8.052681																					(-)-1-Methylpropyl 1-propenyl disulfide_RT7	HMDB:HMDB34426	C 7H 14S 2	162.1	22.89	0.56
Cluster of NCGC00386086-01![9-[(E)-3-acetyloxy-4-methylhex-4-en-2-yl]-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-1-yl] acetate_RT1	5.207982	5.729384	5.862524	5.185188		5.792624			6.25967	6.303772		6.311854				6.412151	7.021712	6.739828	5.067629	6.132423	6.426686		6.968524	8.331469	Cluster of NCGC00386086-01![9-[(E)-3-acetyloxy-4-methylhex-4-en-2-yl]-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-1-yl] acetate_RT1	INCHIKEY:SOJLUKNFWGXUFS-RVDMUPIBSA-N	C 33H 46O 11	618.3	9.4	0.12
NCGC00386086-01![9-[(E)-3-acetyloxy-4-methylhex-4-en-2-yl]-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-1-yl] acetate_RT1	5.207982	5.729384	5.862524	5.185188		5.792624			6.25967	6.303772		6.311854				6.412151	7.021712	6.739828	5.067629	6.132423	6.426686		6.968524	8.331469	NCGC00386086-01![9-[(E)-3-acetyloxy-4-methylhex-4-en-2-yl]-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-1-yl] acetate_RT1	INCHIKEY:SOJLUKNFWGXUFS-RVDMUPIBSA-N	C 33H 46O 11	618.3	9.4	0.12
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT1																	6.846	6.669115					6.814938	7.179443	PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)_RT1	INCHIKEY:NAVULVNLGJVPQU-DFBNLFNOSA-N	C 29H 47O 12P	618.3	9.24	0.04
Kuwanon L	7.077414	6.976264	6.775566	6.864792	7.004634	6.950371	5.8651		5.671668	4.747018			6.799944	7.086607	7.03307	5.849853	6.912201	6.841361	4.648344	5.663935					Kuwanon L	HMDB:HMDB30121	C 35H 30O 11	626.2	5.49	0
S-(Allylthio)-L-cysteine_RT1							7.569692	7.337866	7.357461	7.512387	7.620617	7.254315			4.935065			6.830645	7.286186	4.892961	4.990271	7.575689	7.302942	7.484391	S-(Allylthio)-L-cysteine_RT1	HMDB:HMDB38669	C 6H 11NO 2S 2	193	1.92	0
3-methyl-pentadecanoic acid_RT3	8.175357					8.040615																			3-methyl-pentadecanoic acid_RT3	INCHIKEY:RCLBZEBFPBWRIH-UHFFFAOYSA-N	C 16H 32O 2	256.2	3.81	0.55
Aurintricarboxylic acid_RT1	7.359844	7.210844	7.451324	7.256535	7.580751	7.15273								7.108893	7.062055	6.724741	7.194957	6.745279							Aurintricarboxylic acid_RT1	CASNO:4431-00-9	C 22H 14O 9	422.1	1.03	0
Austalide K							6.570665											5.078093							Austalide K	HMDB:HMDB30157	C 25H 32O 5	412.2	14.69	0.5
Methionine enkephalin_RT2							6.027415	6.29997		5.988822	6.22446	5.999003		6.1006	5.040544				6.616797	6.426037	6.244202	6.24859	4.975584	5.01306	Methionine enkephalin_RT2	CASNO:58569-55-4	C 27H 35N 5O 7S	573.2	11.56	0
Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine_RT5		8.03931	8.059154	6.972446	6.785225	7.001228				7.286618			5.529899	6.10387	6.323282		8.075647		7.15313	7.187615	6.954363	7.174041	7.320765		Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine_RT5	HMDB:HMDB40333	C 8H 17NS 2	191.1	20.56	0.32
PS 48:4		5.525744	5.469919	5.441523	5.396983		6.555099	5.978086	5.659502	6.454288		6.314148	6.163841					5.511985	6.797707	6.669289	6.615925	6.519467	6.506498	6.463578	PS 48:4	INCHIKEY:BSZBUTSJWURMBO-OOKMLTDKNA-N	C 54H 98NO 10P	951.7	16.43	0
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene_RT7								7.949133																	2-Ethoxy-1-methyl-4-(1-methylethyl)benzene_RT7	HMDB:HMDB37272	C 12H 18O	178.1	25.22	0.47
Theonellasterol C_RT8	5.786942	5.361	6.140948	5.141297			6.665769	6.579108	6.63033	6.683417		5.916247	5.360367	5.4966	5.618512	6.245278	5.763364	5.746535	5.581979	6.375247	6.807139	6.550158	6.341692	6.460567	Theonellasterol C_RT8	INCHIKEY:SRPXWUUCXMMCIM-OURBDJLXSA-N	C 30H 48O 2	440.4	20.76	0.01
Astaxanthin glucoside_RT2	4.286019												5.401222	6.231579	5.920812										Astaxanthin glucoside_RT2	INCHIKEY:RPOTZDWYDMWJPW-NXXVIKHHSA-N	C 46H 62O 9	758.4	14.64	0
Ivabradine HCl (Procoralan)	6.548891	6.585091	6.88367	6.024389	6.433909								6.715716	7.177572	6.859399	6.569449	5.966412	5.267988							Ivabradine HCl (Procoralan)	INCHIKEY:HLUKNZUABFFNQS-BOXHHOBZSA-N	C 27H 37ClN 2O 5	504.2	10.72	0
4,6-Heptadiyne-1,3-diol_RT4	7.734108	7.748319	7.889987	7.604433	7.673468	7.655341							7.444047	7.655825	7.686271	7.741329	7.909306	7.844042							4,6-Heptadiyne-1,3-diol_RT4	HMDB:HMDB38963	C 7H 8O 2	124.1	13.75	0
N-palmitoyl isoleucine_RT3														6.475639	4.995417										N-palmitoyl isoleucine_RT3	INCHIKEY:NGYZAEAXQQNUBZ-FPOVZHCZSA-N	C 22H 43NO 3	369.3	18.14	0.21
Glycan Man1_RT2		6.561067												6.58093	7.593846			6.635135							Glycan Man1_RT2	UNKNOWN:Glycan Man1 586.2221331359999 C22H38N2O16	C 22H 38N 2O 16	586.2	9.39	0.22
SQDG 36:4_RT3													6.718617												SQDG 36:4_RT3	INCHIKEY:HKGXYJOGHZSCST-HOYUWATNSA-N	C 45H 78O 12S	842.5	15.61	0.47
Ethyl 2-amino-4-methylthiazole-5-carboxylate	6.680545	6.255195	6.998215	6.964114	6.730129	6.900445	6.79244	7.1699	6.968514	7.307525	7.217625	7.254871	7.259677	7.347459	7.277295	6.774046	7.459642	7.387454	7.230583		7.437346		7.461069	7.326811	Ethyl 2-amino-4-methylthiazole-5-carboxylate	CASNO:7210-76-6	C 7H 10N 2O 2S	186	1.41	0.64
6beta-Hydroxyasiatic acid							6.444427	4.474223											6.477025	6.534897		6.72841	6.453998	5.740366	6beta-Hydroxyasiatic acid	INCHIKEY:PRAUVHZJPXOEIF-VGKQSNDQSA-N	C 30H 48O 6	504.3	17.03	0
Norpropoxyphene_RT1	6.72616	6.550013	6.5266	6.411106	6.691589	6.506085				6.13977				6.845587	6.593644	6.431594	7.112977	7.114348	4.836432	6.40787	6.458118	4.238822			Norpropoxyphene_RT1	CASNO:66796-40-5	C 21H 27NO 2	325.2	5.63	0
DEXCHLORPHENIRAMINE MALEATE_RT2						5.233628							5.901581	6.262895	6.478111		4.204978								DEXCHLORPHENIRAMINE MALEATE_RT2	INCHIKEY:SOYKEARSMXGVTM-HNNXBMFYSA-N	C 16H 19ClN 2	274.1	2.73	0
Phthalic anhydride_RT5		9.751394						10.01439	9.777079	10.06061	9.651949					9.737699		9.787939		10.02411				9.863017	Phthalic anhydride_RT5	CASNO:85-44-9	C 8H 4O 3	148	23.74	0.61
12b-O-[non-2Z,4E-dienoyl]-13_-isobutyroyloxy-7-oxo-5-ene-4b-phorbol_RT4			7.293241																						12b-O-[non-2Z,4E-dienoyl]-13_-isobutyroyloxy-7-oxo-5-ene-4b-phorbol_RT4	INCHIKEY:GOFSCWBZJWJLTF-STKJJOQCSA-N	C 34H 46O 9	598.3	13.79	0.47
Azidocillin					6.139591		6.45628	5.360744	5.737443	5.156946			5.616949	5.612139	6.089677	8.973663	5.672617	5.991182	8.763189			5.626815			Azidocillin	HMDB:HMDB15685	C 16H 17N 5O 4S	375.1	1.1	0.36
Antidesmone_RT1	6.283099	6.559677	6.411707	7.035627	6.782979	6.026392	5.599548	5.327815	6.254235	5.679996	5.100827	6.164756	6.05364		6.855183	5.954228	6.550056	6.69398	6.481823	6.797848	6.617733		6.501031	6.295818	Antidesmone_RT1	CASNO:222629-77-8	C 19H 29NO 3	319.2	11	0.29
Boldione_RT3																		7.722177					7.844617		Boldione_RT3	CASNO:897-06-3	C 19H 24O 2	284.2	16.25	0.55
MLS001140715-01!2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT1		5.056215		6.450326	5.099541		5.787387	4.46012	5.131528				7.170858	6.721739	7.433706	6.506624	5.791774	6.575398	5.936451	4.003533	5.005481	5.238295	4.921625		MLS001140715-01!2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT1	INCHIKEY:YQMNGSBOQZDYSX-UHFFFAOYSA-N	C 23H 19ClN 2O 7	470.1	1.11	0
4'-Hydroxyanigorootin_RT2						8.368288							8.318226	8.509425		8.666659									4'-Hydroxyanigorootin_RT2	HMDB:HMDB39972	C 38H 22O 7	590.1	14.43	0.35
Progesterone 3-biotin_RT4	6.232756	6.596182	6.649034		6.13325	6.044724								6.729944	7.205014	6.302331				6.378915		4.249427			Progesterone 3-biotin_RT4	INCHIKEY:YDTYUCKIDRPFKB-BCBUBDITSA-N	C 38H 59N 5O 5S	697.4	15.14	0.05
24-Nor-5beta-chol-22-ene-3alpha,7alpha-diol_RT1								7.032408																	24-Nor-5beta-chol-22-ene-3alpha,7alpha-diol_RT1	INCHIKEY:ZIEYYQLAVAIGCP-VEPRGJRUSA-N	C 23H 38O 2	346.3	11.38	0.47
N-(p-Hydroxyphenethyl)actinidine_RT8							5.183438			4.493978									6.619915	5.864306		6.444487			N-(p-Hydroxyphenethyl)actinidine_RT8	HMDB:HMDB30347	C 18H 22NO	268.2	16.75	0.19
p-Bromophenylacetic acid_RT3											7.800448	7.734164												7.879016	p-Bromophenylacetic acid_RT3	CASNO:1878-68-8	C 8H 7BrO 2	214	5.56	0.16
PC(20:4(5Z,8Z,11Z,14Z)/15:0)_RT2	4.627242		5.801976		4.769984								6.155526	6.519402	6.403672										PC(20:4(5Z,8Z,11Z,14Z)/15:0)_RT2	HMDB:HMDB08428	C 43H 78NO 8P	767.5	19.93	0
2-hydroxy-6-oxohexa-2,4-dienoic acid_RT8			8.140806					8.622175										8.239574							2-hydroxy-6-oxohexa-2,4-dienoic acid_RT8	INCHIKEY:KGLCZTRXNNGESL-UHFFFAOYSA-N	C 6H 6O 4	142	27.02	0.61
(6R)-1alpha,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct / (6R)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct_RT2	6.353354	6.049417	6.559803	6.554298	6.804327	6.888621				4.450885				6.226279		6.642085		6.647532							(6R)-1alpha,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct / (6R)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct_RT2	INCHIKEY:BFYSIYCQJUMTBY-RGMWDDHCSA-N	C 27H 44O 5S	480.3	13.72	0
Glycerophosphocholine_RT2								7.639827	6.972309	6.544134											8.17039	7.549715	7.811962		Glycerophosphocholine_RT2	HMDB:HMDB00086	C 8H 20NO 6P	257.1	12.77	0.22
Mevalonic acid 5-pyrophosphate		5.440687	6.691513	6.710852	5.696839	6.547114		6.682139		6.113724	5.270832	4.882229	6.975524	7.245627	7.093537	6.282248	7.414819	7.351124	7.303025	7.700495	7.437961	5.329455	6.834477	6.267201	Mevalonic acid 5-pyrophosphate	CASNO:1492-08-6	C 6H 14O 10P 2	308	1.49	0.01
NCGC00160302-01!BELLADONNINE_RT1	6.929174	6.760755	6.620868	7.035604	5.981158	6.41022							6.62468	7.155037	7.143795		4.771395	6.063059							NCGC00160302-01!BELLADONNINE_RT1	INCHIKEY:GERIGMSHTUAXSI-UHFFFAOYSA-N	C 34H 42N 2O 4	542.3	9.38	0
4-Hydroxyhexenal_RT5						8.852941	9.124651		8.995922	9.22693					8.994598	8.967196						9.289337	9.143961		4-Hydroxyhexenal_RT5	CASNO:160708-91-8	C 6H 10O 2	114.1	26.32	0.43
Pentylbenzene_RT12						7.966999									8.137638										Pentylbenzene_RT12	HMDB:HMDB59834	C 11H 16	148.1	26.82	0.55
formyl 14-methyl-8E-hexadecenoate_RT14	7.769489																9.392175								formyl 14-methyl-8E-hexadecenoate_RT14	INCHIKEY:KXKSZSXMFYJWFU-FNORWQNLSA-N	C 18H 34O 2	282.3	25.07	0.49
Arg-Met(O)-Arg_RT2							6.074146	6.424723	6.260448	6.497781	6.440353	6.536832			5.924202				6.323336	6.332617	6.196745	6.181913	6.040627	6.143672	Arg-Met(O)-Arg_RT2	INCHIKEY:WNZARKIGSKLLNQ-UHFFFAOYSA-N	C 17H 35N 9O 5S	477.2	13.06	0
4-Methoxybenzyl O-(2-sulfoglucoside)_RT4	7.030574	7.343976				7.784832	9.009954						7.793165				7.746757	6.895082		6.865629	6.877245				4-Methoxybenzyl O-(2-sulfoglucoside)_RT4	HMDB:HMDB34754	C 14H 20O 10S	380.1	11.37	0.82
MLS000859918-01!Methiothepin mesylate salt_RT1	7.509577	7.144573	7.302554	7.327165	7.166236	7.450109	5.575508	5.281248		5.162577				6.752746	6.133737	6.159992	6.957744	7.119124	4.558142		5.439548	4.706138			MLS000859918-01!Methiothepin mesylate salt_RT1	INCHIKEY:CZMDZGZYKOGLJY-UHFFFAOYSA-N	C 21H 28N 2O 3S 3	452.1	1.16	0
9,12-dioxo-dodecanoic acid_RT7									5.687422										7.177312						9,12-dioxo-dodecanoic acid_RT7	INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N	C 12H 20O 4	228.1	16.71	0.5
L-beta-aspartyl-L-aspartic acid _RT3	6.033733	5.936808	4.885371	6.313275	6.110213	5.550842	5.327846	5.876143	5.62352	5.881469	5.980162	5.795801	6.261558	8.089817	5.225775	5.609715	6.0878	6.166994	5.666597	5.444302	5.880651	5.151484	5.641827	5.503748	L-beta-aspartyl-L-aspartic acid _RT3	HMDB:HMDB11163	C 8H 12N 2O 7	248.1	9.48	0.5
MLS001401462-01!QUETIAPINE HEMIFUMARATE_RT1							6.564148	5.677778	6.673992	6.575651	6.760928	6.502559							5.626318	5.174983	5.73139	5.699184	5.710488	5.363956	MLS001401462-01!QUETIAPINE HEMIFUMARATE_RT1	INCHIKEY:VRHJBWUIWQOFLF-WLHGVMLRSA-N	C 25H 29N 3O 6S	499.2	2.93	0
Tetraethylene glycol_RT1	8.905024	8.98965		8.964548	9.017652	8.824954	9.051895	9.111128	8.957147	9.182714	8.847866	9.021414	8.87722	8.889922	9.010034		9.089326	9.011986	9.172011	9.241712	9.214608		9.07753	9.007612	Tetraethylene glycol_RT1	CASNO:112-60-7	C 8H 18O 5	194.1	5.94	0.31
Glabrene_RT3							7.154064	7.449576	7.526383	7.425147		7.310811								7.318916				7.328065	Glabrene_RT3	INCHIKEY:KKLOCFOZPFGVBB-UHFFFAOYSA-N	C 20H 18O 4	322.1	13.67	0.02
PS 34:8	6.292183	5.58459														4.986039	5.367238	5.410517							PS 34:8	INCHIKEY:NSZAHXJMKJONPX-IZZKMECMSA-N	C 40H 62NO 10P	747.4	14.56	0.01
2,6-dibromo-4-(2,4-dibromophenoxy)phenol_RT2							7.361427		6.869679	6.763884	7.427409	7.174927							6.910754	6.637233	6.756972	6.937621	6.971369	6.854186	2,6-dibromo-4-(2,4-dibromophenoxy)phenol_RT2	INCHIKEY:XPEXQXQNICTMKI-UHFFFAOYSA-N	C 12H 6Br 4O 2	497.7	8.98	0
Plumerubroside_RT2	5.717253	5.898588	5.620087	6.616454	6.055449		6.04185	5.043018	5.66846	5.23602				5.74135	5.993507	6.194321		4.986413	6.03737						Plumerubroside_RT2	INCHIKEY:IBKHAIJVZGYPDV-AEHBIEOASA-N	C 24H 30O 12	510.2	7.49	0.33
DG 42:12		5.850904	5.41259	5.614923			5.92959	6.802382					6.399486		5.483261				6.627538	5.956084	4.908482				DG 42:12	INCHIKEY:QMXHTVHTHIQGMF-BFANTUMZNA-N	C 45H 64O 5	684.5	14.95	0.14
Fevicordin B 2-gentiobioside	6.327733		5.286827	6.169656	6.403888	6.896406											6.303406								Fevicordin B 2-gentiobioside	HMDB:HMDB35296	C 43H 64O 18	868.4	14.47	0
Leu-Pro-Lys_RT1																6.49688		5.520146							Leu-Pro-Lys_RT1	INCHIKEY:YRRCOJOXAJNSAX-UHFFFAOYSA-N	C 17H 32N 4O 4	356.2	3.35	0.14
Casticin 3'-glucoside_RT4	8.056864	7.901867	7.323039	7.864895				6.798612						8.077571	8.226159										Casticin 3'-glucoside_RT4	INCHIKEY:XLAIEMDZJHCSTR-QBBPXNTOSA-N	C 25H 28O 13	536.2	9.03	0.01
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]	5.214149		5.26162	5.768632									5.397539	6.022713	6.599437	5.289145									Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]	HMDB:HMDB39214	C 19H 34O 12	454.2	9.69	0
5alpha-Cholest-25-ene-3alpha,7alpha,12alpha-triol_RT2			6.82194					7.205515																	5alpha-Cholest-25-ene-3alpha,7alpha,12alpha-triol_RT2	INCHIKEY:RLQDOQMQCAYWQZ-VWNQJKBXSA-N	C 27H 46O 3	418.3	14.31	0.53
Europinidin							6.51888	5.070362	6.617073	5.504267		4.554509			7.374346				6.293525	5.475984	5.597107	4.259301	5.569885		Europinidin	INCHIKEY:XJXMPIWHBIOJSH-UHFFFAOYSA-O	C 17H 15O 7	331.1	8.71	0.05
Cycloionone_RT8				8.106218														8.342134	8.37078						Cycloionone_RT8	HMDB:HMDB36144	C 13H 20O	192.2	23.8	0.64
MLS002154130-01!Piperidolate hydrochloride129-77-1_RT1				7.239599	7.145731	6.81421								7.306532		7.059114	6.720697	6.574147							MLS002154130-01!Piperidolate hydrochloride129-77-1_RT1	INCHIKEY:RBGWCEWDAHDPEH-UHFFFAOYSA-N	C 21H 26ClNO 2	359.2	7.31	0
Palmitamide_RT2	7.056268	6.899743	6.884593	7.137599	5.062685		5.154188	7.091166		7.110506				7.062597	7.196741	7.302353	7.21208	7.158883	7.141077	7.229293	7.123188	7.213506	7.329253		Palmitamide_RT2	CASNO:629-54-9	C 16H 33NO	255.3	3.88	0.32
1-Lyso-2-arachidonoyl-phosphatidate																			6.249882			6.12493	6.217386		1-Lyso-2-arachidonoyl-phosphatidate	HMDB:HMDB12496	C 23H 37O 7P	456.2	10.03	0.14
Desethylatrazine_RT2			7.216441															7.440437			7.614029				Desethylatrazine_RT2	CASNO:6190-65-4	C 6H 10ClN 5	187.1	5.56	0.63
2,2-Dimethyl-4-pentenoic acid_RT7	8.896414	8.970812	9.025698		9.043827										8.973831										2,2-Dimethyl-4-pentenoic acid_RT7	CASNO:16386-93-9	C 7H 12O 2	128.1	22.51	0.02
Palmitoylglycine_RT4	6.618609	8.144868	8.388163	8.425954	8.134125	6.421547	8.495229	8.556188	7.964928	8.671056		8.480221	8.2377	8.327989	7.410025	8.473297	7.218171	7.940966	8.558838	8.51633	8.65253	8.424052	8.408992	8.296677	Palmitoylglycine_RT4	HMDB:HMDB13034	C 18H 35NO 3	313.3	11.06	0.75
4-Hydroxycoumarin_RT4		7.428546																							4-Hydroxycoumarin_RT4	CASNO:1076-38-6	C 9H 6O 3	162	5.43	0.47
8-Iso-16-cyclohexyl-tetranor prostaglandin E2	5.784466	5.836353	5.747692	6.162969	6.27959	5.978888	5.343231	5.45923	5.56747	5.62439	5.499378	5.699049	6.050381	7.355058	7.195592	6.233467	6.341551	6.150506	5.811119	5.525253	5.75356	5.904927	5.464129	5.422285	8-Iso-16-cyclohexyl-tetranor prostaglandin E2	CASNO:53319-30-5	C 22H 34O 5	378.2	8.42	0
3-Hydroxymugineic acid_RT2										4.379158								6.379501	5.554744			5.313328	4.977009	4.692609	3-Hydroxymugineic acid_RT2	HMDB:HMDB33927	C 12H 20N 2O 9	336.1	12.49	0.29
N-Decanoyl-L-homoserine lactone_RT3	6.725677	6.479496		6.772552	6.682475	5.922472	5.959754	6.433656	6.549841	6.64353	6.590501	6.791625	6.45892	6.567997	6.691726	6.672515	6.976079	6.855807	6.940902		6.483615	6.992178	6.888456	6.111115	N-Decanoyl-L-homoserine lactone_RT3	CASNO:177315-87-6	C 14H 25NO 3	255.2	10.97	0.67
xi-p-Menth-3-en-1-ol_RT9									8.833327					8.645862											xi-p-Menth-3-en-1-ol_RT9	HMDB:HMDB38025	C 10H 18O	154.1	29	0.55
2-Methylundecanal_RT8	7.832868		7.832633			7.549162	7.909093	7.918088		7.941495	7.487701		7.46614	7.849115			8.080204	8.133662	8.107662		8.111671	8.115226			2-Methylundecanal_RT8	HMDB:HMDB31734	C 12H 24O	184.2	25.78	0.86
DGTS 30:0	6.459653	6.293923	6.578197	6.683122	6.530865	6.600332	6.858483	6.624749	6.786661	6.874789	6.651161	6.436444	6.307588	6.494539	6.833126	6.986864	6.769734	6.677879	6.56914	6.562678	6.649658	6.957931	6.722471	6.510546	DGTS 30:0	INCHIKEY:NLTREQIYWBEPCT-UHFFFAOYSA-N	C 40H 77NO 7	683.6	12.96	0.24
Ile-Val_RT4	6.104366	6.987132	6.3932	5.220571	5.969212		5.134474	4.536084		6.181211		4.882661		4.270832	5.755236		6.526929		5.877754		5.413278	6.228369	5.172606	5.792619	Ile-Val_RT4	CASNO:41017-96-3	C 11H 22N 2O 3	230.2	16.11	0.28
5-Formiminotetrahydrofolic acid_RT2				7.25985							7.680979	7.114163							8.177187	6.766889	6.977978				5-Formiminotetrahydrofolic acid_RT2	HMDB:HMDB01534	C 20H 24N 8O 6	472.2	7.32	0.08
2-ene-Valproic acid_RT11			9.296172																						2-ene-Valproic acid_RT11	HMDB:HMDB13902	C 8H 14O 2	142.1	26.75	0.47
(R)-Roemerine_RT1	7.367558	7.349154				7.261375		6.903873	6.823931		6.828857									7.355716	6.540229		7.152369		(R)-Roemerine_RT1	HMDB:HMDB30264	C 18H 17NO 2	279.1	11.17	0.52
(3beta,24S,24'S)-fucosterol epoxide_RT1		5.49378	5.137534																6.395642						(3beta,24S,24'S)-fucosterol epoxide_RT1	INCHIKEY:XUBCLKHKJZCPFZ-WGLRHWGRSA-N	C 29H 48O 2	428.4	11.94	0.43
SQDG 25:0	7.848655	8.109524										7.22859		8.313796				7.696429	7.222054		7.584487				SQDG 25:0	INCHIKEY:PQQQZQNRRJMSBP-STALSBHXSA-N	C 34H 64O 12S	696.4	12.24	0.38
8-[(6-Aminohexyl)amino]adenosine cyclic 3',5'-monophosphate_RT1	6.721681	6.599151		6.519229	6.43794	6.514215							6.231008	6.508832	6.756542		5.828066	5.273606							8-[(6-Aminohexyl)amino]adenosine cyclic 3',5'-monophosphate_RT1	CASNO:39824-30-1	C 16H 26N 7O 6P	443.2	5.56	0
Loxapine_RT3		5.493585	7.078839	6.963507	6.977464	6.878588		6.529181	5.100501	6.883502	5.974054	6.647006		6.803737	6.851607		7.029218	7.06758	5.860249		6.889229	6.395563	6.758596	6.763938	Loxapine_RT3	CASNO:1977-10-2	C 18H 18ClN 3O	327.1	9.55	0.56
Methocarbamol_RT1			6.280938	5.307032		5.361739	5.27171	7.798951	5.433167	6.886155	7.202024	7.083082	6.698593	6.801946	7.476379	5.530508	6.192287	6.58259	5.331821	7.025894	7.752906	6.723244	7.094419	7.308319	Methocarbamol_RT1	CASNO:532-03-6	C 11H 15NO 5	241.1	1.24	0.04
Cyclotetrasiloxane, octamethyl-_RT1												8.116104		8.057747	8.198565		8.392416	8.427549							Cyclotetrasiloxane, octamethyl-_RT1	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	4.14	0.05
5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal_RT1															5.269921						6.631052				5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal_RT1	HMDB:HMDB39024	C 30H 40O 3	448.3	12.02	0.5
HONOKIOL_RT1	6.513816	6.275042	6.265982	6.969336	6.290096	6.266116								5.72452	6.055909	6.06861	6.216556	6.241955							HONOKIOL_RT1	INCHIKEY:FVYXIJYOAGAUQK-UHFFFAOYSA-N	C 18H 18O 2	266.1	3.12	0
Batatasin II_RT1	5.253941	5.384712	4.50864	6.061987	5.765206	4.933516	7.22611	7.274918	7.086156	7.1839	7.393774	7.498498	6.458219	5.144898	6.260881	5.794797	5.472965	5.919957	7.519835	7.182405	6.850742	6.976252	6.836869	7.186432	Batatasin II_RT1	HMDB:HMDB40929	C 16H 18O 4	274.1	2.95	0
10E,12E-tetradecadiene-4,6-diynoic acid_RT3	7.316817	6.529408	6.599951	7.189702	7.158902	6.960117	7.271096	6.564927	6.739564	6.902826	6.651647	6.437135	7.112928	6.736163	6.952298	7.291375	7.426243	7.226517	7.342382	7.101274	6.778997	7.244668	6.881376	7.039768	10E,12E-tetradecadiene-4,6-diynoic acid_RT3	INCHIKEY:XVCXOPIQXLCWFY-MQQKCMAXSA-N	C 14H 16O 2	216.1	14.76	0.16
Isocytisoside 7-O-glucoside_RT1	7.303956	7.237314	7.026678	7.139349	7.326787	7.183716	7.454684		7.174716	7.400666				7.431867	7.554149	6.583753	7.108106	7.032877	6.700456				7.445277		Isocytisoside 7-O-glucoside_RT1	INCHIKEY:QRQNIQMEGHMTGW-MNMACOOLSA-N	C 28H 32O 15	608.2	5.61	0.46
(22S)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22S)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tetradehydro-20-epicholecalciferol_RT6		7.683461		7.397871					8.361108						7.611324				7.661812						(22S)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22S)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tetradehydro-20-epicholecalciferol_RT6	INCHIKEY:NPJWIPNUJMLFQR-SYDXKHARSA-N	C 31H 48O 4	484.4	13.55	0.77
Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]	6.305884	6.277503	5.964127	6.116294	6.169984	5.856337							6.091389	6.417151	6.324117	6.426253	6.514729	6.117559							Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]	INCHIKEY:ZHVDHQATSYKXHK-FNJKXHLESA-N	C 35H 44O 23	832.2	8.62	0
Chloridazon	5.550178		5.907797	5.480832	5.429738		6.582707	6.56497	6.42234	6.7253	6.756667	6.775503				4.667762	5.778559	4.432525		5.261139	6.793851	6.694815	6.973708		Chloridazon	CASNO:1698-60-8	C 10H 8ClN 3O	221	1.09	0.04
Fesoterodine_RT3												6.557274								7.269539	7.726499				Fesoterodine_RT3	HMDB:HMDB15648	C 26H 37NO 3	411.3	13.29	0.02
MLS001142949-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid_RT3			6.454769			7.462744	6.827182		6.704986	7.526309		7.61231	7.766835					7.407969		7.256717	7.639753	6.662615	7.749995	7.232229	MLS001142949-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid_RT3	INCHIKEY:SHFUECUZXIUHFD-SXZQLXHWSA-N	C 27H 35N 3O 6S	529.2	7.61	0.67
Glucobrassicin_RT1							6.588133	6.240211	6.490598	7.197644	6.823024	7.351148	6.527407	5.919726	6.338191							6.848389	6.512788	7.076432	Glucobrassicin_RT1	HMDB:HMDB30243	C 16H 20N 2O 9S 2	448.1	1.4	0
Leukotriene E3_RT1	7.960784	7.953319	7.604692	7.569157	7.714639	7.847944	5.499047	6.40152		6.132569	6.942342	6.296541	7.421741	7.649333	7.652575	7.247457	7.33468	7.199671	6.110475	6.302849	6.353122		6.286975		Leukotriene E3_RT1	HMDB:HMDB02355	C 23H 39NO 5S	441.3	9.06	0
Erinapyrone C_RT3	4.644589		4.468149	5.112042	5.992754		6.863447	6.85655	6.768498	6.719895	6.939573	6.772898	5.438385	5.788576	6.3577	5.903258	6.087353	5.978149	6.837296	6.597165	6.78063	6.656206	6.524889	6.686584	Erinapyrone C_RT3	HMDB:HMDB41026	C 8H 10O 5	186.1	7.18	0
3-Phenylpropyl isovalerate_RT10								9.274061					8.829099				9.334314				9.376354	9.237473			3-Phenylpropyl isovalerate_RT10	HMDB:HMDB36389	C 14H 20O 2	220.1	25.19	0.83
Cluster of Met-Ala-Lys_RT3	6.796118	7.0314	6.945748	5.113502	6.661325		7.220664	7.053154	6.966786	7.214553	6.130522	7.026631		6.145386	6.333419	7.156841	6.610803	6.989136	7.113912	7.17398	7.086053	7.087337	6.672513	6.499615	Cluster of Met-Ala-Lys_RT3	INCHIKEY:QAHFGYLFLVGBNW-UHFFFAOYSA-N	C 14H 28N 4O 4S	348.2	16.11	0.01
Met-Ala-Lys_RT3	6.054645	7.0314	6.945748		5.047402		7.031385	6.732698	6.671583	6.935606	5.32059	6.665944			5.535517	6.055616	5.197189	4.971688	6.788418	6.800122	6.637914	6.942776	5.186083	6.469588	Met-Ala-Lys_RT3	INCHIKEY:QAHFGYLFLVGBNW-UHFFFAOYSA-N	C 14H 28N 4O 4S	348.2	16.11	0
Foeniculoside VIII_RT3	6.054645	6.138663	5.216113		5.047402		7.031385	6.732698	6.671583	6.935606	5.32059	6.665944			5.535517	6.055616	5.197189	4.971688	6.788418	6.800122	6.637914	6.942776	5.186083	6.469588	Foeniculoside VIII_RT3	HMDB:HMDB33009	C 16H 28O 8	348.2	16.04	0
PA(O-16:0/0:0)_RT1	7.634597	7.64007	7.576669	7.388097	7.542169	7.515796	7.571707	7.715889	7.444942		6.745063	7.621929	7.825934	7.812135					7.280502	7.166264	7.298264	7.818605	7.60901	7.379752	PA(O-16:0/0:0)_RT1	INCHIKEY:XLVRFPVHQPHXAA-LJQANCHMSA-N	C 19H 41O 6P	396.3	17.53	0.01
(5Z,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5Z,10Z)-19-fluoro-1alpha-hydroxycholecalciferol_RT2	8.077847	8.283711	8.128107	8.171043	8.092185	8.045356			8.430133		7.867397	8.181674	8.5816	8.361712	8.257122	8.275261	8.284136	8.359364	8.449313	8.412546	8.362464	8.468613		7.133858	(5Z,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5Z,10Z)-19-fluoro-1alpha-hydroxycholecalciferol_RT2	INCHIKEY:SDBKJGWYBRQPAF-HMEPYFIVSA-N	C 27H 43FO 2	418.3	17.57	0.12
Megestrol_RT3											6.59662				7.112367					7.575288	7.255492			7.647597	Megestrol_RT3	HMDB:HMDB14495	C 21H 28O 3	328.2	12.41	0.27
benzyl 2-neohesperidosyloxy-6-hydroxybenzoate_RT1		6.170435	6.010654		6.38532		7.163074	6.719085	7.117048	7.185539	6.474583	6.844045	5.938447	5.707085	6.379242	5.971046			7.359396	5.978673	6.289608	6.88785	6.371066	5.830839	benzyl 2-neohesperidosyloxy-6-hydroxybenzoate_RT1	INCHIKEY:VRFDHCWJQWIDHH-ILMYICOPSA-N	C 26H 32O 13	552.2	1.21	0.01
6Z-Octene-2,4-diynoic acid_RT4												8.261995				8.258658				8.596129					6Z-Octene-2,4-diynoic acid_RT4	INCHIKEY:PLQITNSZGATMPR-IHWYPQMZSA-N	C 8H 6O 2	134	23.94	0.62
7Z,9E,11-Dodecatrienyl acetate_RT15							7.941039	7.867423	5.27723	7.832267		7.559938	7.589974					4.940264	8.202845	8.243467	7.986825	8.208557	7.882809	7.910567	7Z,9E,11-Dodecatrienyl acetate_RT15	INCHIKEY:MJZHEIHTZZJYOP-DEQVHDEQSA-N	C 14H 22O 2	222.2	26.09	0
DIHYDROXYMANDELIC ACID_RT2							6.03961	5.900419	5.854537	5.544804	7.948391	6.010918							5.54565	6.009802	5.199491	4.21473	5.187281	5.797678	DIHYDROXYMANDELIC ACID_RT2	INCHIKEY:RGHMISIYKIHAJW-UHFFFAOYSA-N	C 8H 8O 5	184	2.76	0
N-oleoyl threonine_RT3			5.813943		5.43826		5.414839	4.74963	7.023165	5.448586			6.408232	6.003541	6.294314	5.908095	6.104009	5.527533	6.490266	5.348312	6.685683	6.471635	4.93858	5.886618	N-oleoyl threonine_RT3	INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N	C 22H 41NO 4	383.3	14.95	0.08
CerP 33:0_RT1																7.476042						7.335795			CerP 33:0_RT1	INCHIKEY:HPWYJMZAQOAFPZ-AJQTZOPKSA-N	C 33H 68NO 6P	605.5	9.81	0.55
8-Prenylkaempferol 4'-methyl ether 3-rhamnosyl-(1->6)-galactoside-7-galactoside_RT3	6.114348	5.919838	6.094021	4.82008	6.256846	5.774074	5.770161	6.01503	5.438827	6.089253	5.565195	5.465871		5.710787	6.54608	5.975602		5.947627	6.066803	4.332785	5.672746				8-Prenylkaempferol 4'-methyl ether 3-rhamnosyl-(1->6)-galactoside-7-galactoside_RT3	INCHIKEY:SFPBPCAQVDGNMT-IEAKDGGOSA-N	C 39H 50O 20	838.3	11.4	0.12
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene_RT2				7.331822				8.002947		8.021179	7.569381						7.317254			7.252881		8.073543	7.630922	7.151442	1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene_RT2	HMDB:HMDB60327	C 20H 24N 4O 9S	496.1	1.21	0.19
Lys-Gly-Arg_RT4	7.510921			7.52511		7.311758		6.828555	7.065091	7.355198	6.552359	6.885226	7.310011			7.35269	7.260385	7.455295	7.271185			7.092245			Lys-Gly-Arg_RT4	INCHIKEY:GQZMPWBZQALKJO-UHFFFAOYSA-N	C 14H 29N 7O 4	359.2	10.62	0.58
2-Ethyl-p-xylene_RT8								8.588608					8.212173				8.661825	8.619466			8.634396				2-Ethyl-p-xylene_RT8	HMDB:HMDB59890	C 10H 14	134.1	25.21	0.28
Famprofazone_RT4	7.499928	7.595803	7.580265	7.418645	7.158318	7.305597				7.430402	6.55085	7.311158	7.002119	7.282003	7.019193			7.266594		7.150786	6.889221	7.324554	7.31606	7.227632	Famprofazone_RT4	HMDB:HMDB41891	C 24H 31N 3O	377.2	10.57	0
PS 25:1_RT2	6.013196	6.167338	6.358994	4.898741	5.9076	6.228721	5.126726	5.646963	4.829283	4.816402			5.084479		5.331144	5.953563	5.990527	5.800252	5.841082	5.507926	5.496837	5.862721	5.202527		PS 25:1_RT2	INCHIKEY:OKMGTCWKYZZSDZ-HMCUCECXNA-N	C 31H 58NO 10P	635.4	15.05	0.01
NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol_RT1															6.670825										NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol_RT1	INCHIKEY:ZSTCCLUBWBHJMP-UHFFFAOYSA-N	C 12H 18O 5	242.1	6.82	0.47
TG 56:12_RT2							6.341542	4.467158	6.291348	4.934635				6.255212	5.333273				6.545767	6.194891	6.544736		6.094485	6.115602	TG 56:12_RT2	INCHIKEY:NBWIMPRPVFJLSV-TUHUSWPRNA-N	C 51H 74O 6	782.5	20.78	0
ID14326_RT2	7.528699							7.694543				7.506021					7.414117		7.580595						ID14326_RT2	HMDB:HMDB60828	C 28H 36N 4O 3S	508.3	9.97	0.85
(R)-Higenamine_RT2			5.659671					7.138011												6.339968	6.941928				(R)-Higenamine_RT2	HMDB:HMDB33103	C 16H 17NO 3	271.1	14.01	0.21
1-(2-Thienyl)-1-heptanone_RT7	7.382482	7.430409	7.151325	7.264217	7.165212	7.368523	7.448269	7.447346	7.421327	7.413692	7.565156	7.259458	7.695537	7.532336	7.578957	7.073803	7.619433	7.29623	7.428129	7.841696	7.236384	7.561478	7.42817	7.401107	1-(2-Thienyl)-1-heptanone_RT7	HMDB:HMDB40241	C 11H 16OS	196.1	20.74	0.36
3,5,7,2',5'-Pentahydroxyflavone_RT3	6.501993	6.314491	6.431072	8.767053	6.953272		6.393758						5.08695		6.508671	6.48035	6.480582	5.957168	6.366087	5.619132					3,5,7,2',5'-Pentahydroxyflavone_RT3	INCHIKEY:FYNCQVXZKZHSTM-UHFFFAOYSA-N	C 15H 10O 7	302	7.6	0.09
PC(6:2(3E,5E)/14:2(11E,13E))_RT1							6.182577		5.944816	6.589719	7.111954	6.617339	5.38216						5.322801	4.868029					PC(6:2(3E,5E)/14:2(11E,13E))_RT1	INCHIKEY:PCVXFMVFELOBDV-OJWHMCDOSA-N	C 28H 48NO 8P	557.3	9.13	0
PI(17:0/18:0)		7.565214			7.650862						6.108052	6.403664	7.642371		7.654354										PI(17:0/18:0)	INCHIKEY:PGZWGFKMHNIJGL-XAHYZKOKSA-N	C 44H 85O 13P	852.6	14.08	0.27
3-cis-Hydroxyglipizide			5.717341		5.82603	7.369722	7.291432	6.87074	7.010672	6.907893	6.734418	6.622464	6.969584	7.194184	6.200016	6.449634			7.544467	7.167762	7.138593	7.104918	6.770717	6.51579	3-cis-Hydroxyglipizide	HMDB:HMDB60934	C 21H 27N 5O 5S	461.2	1.21	0
16:0 Stigmasteryl ester	5.84806	5.855749	5.50661			6.151255			6.857615				5.992627	6.629332	5.094383	6.799935	6.945881	6.63315			5.75238	5.298951			16:0 Stigmasteryl ester	INCHIKEY:OHLDETMXEXJUDZ-SYYHSBNDSA-N	C 45H 78O 2	650.6	15.65	0.03
MLS001076129-01!_RT3		6.805967	6.88767	6.899903	6.878189	6.802377	6.406714	4.505009	5.549518	6.462131	5.391514	4.569872	6.904062	6.934742	7.213919	7.124287	6.920654	7.152239	6.401319	6.29871	6.452225	6.48441			MLS001076129-01!_RT3	INCHIKEY:ZFSPFXJSEHCTTR-UHFFFAOYSA-N	C 19H 30ClNO	323.2	10.56	0.05
Chloroxanthin/ Hydroxyneurosporene/ OH-Neurosporene	9.509867	8.951308	9.213371	8.526679	8.977021	9.533634	7.146036	6.729339		7.57023	6.33466	5.885155	7.27735	7.596429	8.31495	9.044886	8.629438	9.023278		7.997001	7.711568	5.963687		6.471785	Chloroxanthin/ Hydroxyneurosporene/ OH-Neurosporene	INCHIKEY:IWZRTQIXVDXLNL-PZKADDIDSA-N	C 40H 60O	556.5	10.56	0
Hexafluronium_RT2							6.88818									5.241546	6.214272	6.836291	6.539941	7.154029	7.496644				Hexafluronium_RT2	HMDB:HMDB15076	C 38H 48N 2	532.4	15.05	0
6-O-Desmethyldonepezil_RT1	6.652656																								6-O-Desmethyldonepezil_RT1	HMDB:HMDB13959	C 23H 27NO 3	365.2	6.12	0.47
Beauverolide I_RT2	5.941299	5.583474	5.876136	4.82605	6.046427	6.031081	6.294871	6.149395	6.151488	6.459402	6.477526	6.393456	5.821217	5.961772	5.955983	6.050908	5.808269	6.611495	6.155482	5.924633	6.292727	6.381324	5.960137	6.270764	Beauverolide I_RT2	INCHIKEY:ZKSLFHXTWGEITF-UHFFFAOYSA-N	C 27H 41N 3O 5	487.3	13.48	0.11
Nicotinate D-ribonucleoside	6.405241	6.219894	6.142811	6.680812	6.976264	5.91222	5.251754			5.85858		4.617042	5.247283	5.487756	5.267696	6.447037	6.700096	6.294622	7.861237	7.87824	5.756554	5.66039			Nicotinate D-ribonucleoside	HMDB:HMDB06809	C 11H 14NO 6	256.1	1.2	0
MLS000028736-01!(+)-ISOPROTERENOL (+)-BITARTRATE SALT_RT2		6.787107	6.901499	6.661672	6.693101	6.040485	6.832954	6.759513	6.228693	6.454213	7.458673	6.67616	6.032546	6.087358	6.957809		6.315851	6.021102	6.241442	6.221766	6.256169	6.611258	6.720418	6.556183	MLS000028736-01!(+)-ISOPROTERENOL (+)-BITARTRATE SALT_RT2	INCHIKEY:LBOPECYONBDFEM-RFVHGSKJSA-N	C 15H 23NO 9	361.1	6.38	0.35
9-nitro-9E-octadecenoic acid_RT13								6.887341		7.359809	6.862355	7.170772									7.092771	7.317004	7.270432	7.229201	9-nitro-9E-octadecenoic acid_RT13	INCHIKEY:CQOAKBVRRVHWKV-SAPNQHFASA-N	C 18H 33NO 4	327.2	14.57	0
PE 45:0	5.546278	6.519087	6.849892	7.059824	6.64317		6.55075	4.436494					5.019187		4.911826				6.187732	6.271175					PE 45:0	INCHIKEY:QQSMXRDLIKXZKC-KQCFKWRENA-N	C 50H 100NO 8P	873.7	7.97	0.04
MG(0:0/18:1(9Z)/0:0)_RT2					6.65536	7.175441	7.572509	7.783977	7.520504							6.748098							7.407014		MG(0:0/18:1(9Z)/0:0)_RT2	HMDB:HMDB11537	C 21H 40O 4	356.3	12.7	0
Benzatropine_RT4	7.390372				7.248819	7.238684	7.382643	7.301161	7.409783	7.440804	7.03433	7.206155				7.306778	7.5314		7.546642			7.060231	6.894346		Benzatropine_RT4	HMDB:HMDB14390	C 21H 25NO	307.2	15.75	0.25
formyl heptadecanoate_RT12								7.916403																	formyl heptadecanoate_RT12	INCHIKEY:HUEBIMLTDXKIPR-UHFFFAOYSA-N	C 18H 36O 2	284.3	28.18	0.47
Sulprostone_RT4																							8.303126		Sulprostone_RT4	CASNO:60325-46-4	C 23H 31NO 7S	465.2	14.18	0.47
Farnesylthiosalicylic acid amide_RT5		7.142971	6.731483	7.446618	7.245696	7.007147	6.487971	4.89344	6.642868	7.033754	5.563758	5.115837	6.862922	7.013963	6.62376	7.127916	6.671421		6.898103	6.984991	7.266887	7.025382	6.400928	4.711201	Farnesylthiosalicylic acid amide_RT5	CASNO:1092521-74-8	C 22H 31NOS	357.2	10.75	0.53
MLS002153446-01!Taurocholic acid sodium salt hydrate_RT1	7.23067							7.247544			7.402746		6.920231		7.206242				7.452205		7.268476			7.543839	MLS002153446-01!Taurocholic acid sodium salt hydrate_RT1	INCHIKEY:RDAJAQDLEFHVNR-MRMDGWMZSA-M	C 26H 46NNaO 8S	555.3	10.73	0.73
MLS001159093-01!2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy-N-(pyridin-2-ylmethyl)propanamide_RT2	6.663952	6.301352	6.638175	6.096189	6.341698	6.51442							6.332869	6.412097	6.590458			5.602818							MLS001159093-01!2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy-N-(pyridin-2-ylmethyl)propanamide_RT2	INCHIKEY:UPVUIHYDECYHEG-UHFFFAOYSA-N	C 26H 24N 2O 5	444.2	6.47	0
DG(18:1(11Z)/14:1(9Z)/0:0)																				6.21914	5.506551				DG(18:1(11Z)/14:1(9Z)/0:0)	HMDB:HMDB07183	C 35H 64O 5	564.5	13.25	0.1
Luteolin 3'-methyl ether 7-glucuronide-4'-rhamnoside							5.84805	6.199877	6.037542	6.011055	5.425186			4.61961	4.199895				7.563693	6.053752	6.153466	6.266498	5.976735	6.088439	Luteolin 3'-methyl ether 7-glucuronide-4'-rhamnoside	INCHIKEY:ZENWXUBCITVBTM-VGFILIKDSA-N	C 28H 30O 16	622.2	5.87	0
Artemether_RT1	5.796282	6.338348	5.814252	6.270734	6.605367		6.564323	6.337666	6.917555	5.600419		5.81546	6.351799		6.142453	5.728634	6.736342	6.901313	6.771492	6.338975	6.607362	6.669416	6.462033	6.38439	Artemether_RT1	HMDB:HMDB15643	C 16H 26O 5	298.2	11	0.08
Tetradecanal_RT6							5.350201	5.538373	5.01347										5.543949	6.361733	5.521352	5.868558	6.324811	5.646506	Tetradecanal_RT6	HMDB:HMDB34283	C 14H 28O	212.2	10.59	0
CerP 35:2			5.93554					7.157474										4.402464	4.258981		6.826152				CerP 35:2	INCHIKEY:WIOGLULBUMCDIR-ADNXNCCNSA-N	C 35H 68NO 6P	629.5	14	0.62
Isopropyl hexadecanoate_RT4	7.217678	7.002098	7.063436	7.231384	7.125452	4.916803	5.763906	7.146457	6.999449	7.337999		5.417456		7.199337	7.287284	7.107936	7.482851	7.469141	7.38329		7.360828	7.401413	7.231114	6.75992	Isopropyl hexadecanoate_RT4	HMDB:HMDB35474	C 19H 38O 2	298.3	25.44	0.69
Orciprenaline-3-O-sulfate_RT3		8.223227		8.457781		7.636369			7.567502		6.15582		6.878508	7.791284	8.325655	6.552237	7.694316	7.285439		7.886511	7.611538	4.139371		6.486534	Orciprenaline-3-O-sulfate_RT3	HMDB:HMDB60609	C 11H 17NO 6S	291.1	14.67	0.36
PS(14:1(9Z)/0:0)_RT1	6.321361	6.271676	6.585778	6.276596	6.015657	6.617375								6.570952	6.623139		4.208373	5.772311							PS(14:1(9Z)/0:0)_RT1	INCHIKEY:NPKANCOBLRPFQN-WIJVFFIESA-N	C 20H 38NO 9P	467.2	7.3	0
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate_RT1		4.739956	5.455063				6.265179			6.965545	7.303524	6.881758										6.738827		6.941933	Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate_RT1	INCHIKEY:BZAMUAIUOGNDPV-AEJLRTPHSA-N	C 28H 28O 12	556.2	7.43	0
Chlorimuron-ethyl			6.390225	5.905237	5.667595	6.678038		6.591426		5.915473	6.622907	6.048197	6.792216	7.29939	6.992537	4.928582	7.387804	7.458886	6.649277	7.446369	7.134934	6.268672	6.968788	6.905412	Chlorimuron-ethyl	CASNO:90982-32-4	C 15H 15ClN 4O 6S	414	1.35	0.07
Norbutorphanol	6.720904	6.636281	6.854693	6.851607	6.788829	6.952569	6.496954	7.345072	7.015675	7.465762	7.332164	7.036155	7.580349	7.487902	7.384671	7.19987	7.546769	7.033167	7.523191	7.540541	7.342118	7.432407	7.218598	7.230861	Norbutorphanol	HMDB:HMDB41954	C 16H 21NO 2	259.2	1.27	0
PGE3 1,15-lactone_RT3			6.810077	6.866195		6.580549									7.416164			6.963263							PGE3 1,15-lactone_RT3	INCHIKEY:BZTIGFGJIMLNRE-QLOYDKTKSA-N	C 20H 28O 4	332.2	10.54	0.63
PS 44:11							5.092077	5.140775											5.963264	5.342082	5.833671	6.948741	6.265721	5.528042	PS 44:11	INCHIKEY:PZQBIFAPVPWNSO-IHNAKCBNNA-N	C 50H 76NO 10P	881.5	12.93	0
Luteolin 7,4'-diglucuronide_RT2				5.845245			6.476118	6.382386	5.030035	6.323457		6.21638	6.346536						6.322521	6.358458	6.088854	6.439476	6.23635	6.509447	Luteolin 7,4'-diglucuronide_RT2	INCHIKEY:PSWKIAQYCLNJDW-GIGWFZNDSA-N	C 27H 26O 18	638.1	14.33	0.01
2-Phenyl-4-pentenal_RT3									9.340061			9.393814								9.605553		9.570798			2-Phenyl-4-pentenal_RT3	HMDB:HMDB35207	C 11H 12O	160.1	6.1	0.74
PG 30:8_RT1												8.42605	6.84048										6.768722	6.848943	PG 30:8_RT1	INCHIKEY:AGFXYDSDOAQRPI-AZGCGHQHSA-N	C 36H 55O 10P	678.4	9.34	0.52
MLS002154263-01!Clofilium tosylate92953-10-1_RT3			6.346151					6.704371																	MLS002154263-01!Clofilium tosylate92953-10-1_RT3	INCHIKEY:MOQZYUUHIWPDQC-UHFFFAOYSA-M	C 28H 44ClNO 3S	509.3	10.78	0.54
Alpha-Pinene-oxide_RT4								9.322369		9.387421									9.404207						Alpha-Pinene-oxide_RT4	HMDB:HMDB03667	C 10H 16O	152.1	6.49	0.66
6-Bromo-5E,9Z,13Z-docosatrienoic acid_RT5	5.14873	7.566036	7.742255				6.149929	6.200873	7.027711	7.259923		7.041947				6.865734	6.059185	6.764364	6.993964	6.85955	6.745079	6.031016	6.19467	6.322931	6-Bromo-5E,9Z,13Z-docosatrienoic acid_RT5	INCHIKEY:NAMWJEXZJJYVSY-DONPXYLZSA-N	C 22H 37BrO 2	412.2	16.21	0.01
PS(P-16:0/20:1(11Z))_RT3								7.845989														7.850371	7.943896	7.650257	PS(P-16:0/20:1(11Z))_RT3	INCHIKEY:ILLKASFMICNPBY-SRFHENADSA-N	C 42H 80NO 9P	773.6	16.26	0
PA(16:1(9Z)/21:0)_RT1		6.581455	6.543425		6.454544						6.839899	6.964468												7.450684	PA(16:1(9Z)/21:0)_RT1	INCHIKEY:TUKPWQYZDRMYAS-GFPLNVHWSA-N	C 40H 77O 8P	716.5	14.64	0.33
Soyasaponin IV	6.246967	7.01703	6.907322	6.621696	6.859735	6.729404							5.292547			6.042293	5.993095	6.659292	5.858031	5.271072	5.477497				Soyasaponin IV	HMDB:HMDB39518	C 41H 66O 13	766.5	13.96	0
N-Acetyl-D-galactosaminitol_RT2	7.064168	7.032877	7.002132	7.348825	7.575871		7.342224	6.622672	6.880526	6.767301	5.821724	6.858454	7.275148	6.965537	7.340538	8.127423	7.256505	7.05637	7.424438	7.199363	7.29886	7.214247	7.445978	6.821017	N-Acetyl-D-galactosaminitol_RT2	CASNO:10486-91-6	C 8H 17NO 6	223.1	2.06	0.44
alpha-hydroxysalmeterol	6.679713	6.687984	6.805989	6.708101	7.023745	6.611109	6.707802	6.927166	6.66083	7.136332	6.711371	7.111315	6.694653	6.832716	6.947452	6.598151	6.702108	6.742493	6.774607	6.748248	6.796618	6.831626	6.658681	6.365383	alpha-hydroxysalmeterol	HMDB:HMDB61045	C 25H 37NO 5	431.3	7.49	0.28
DGTS 24:5_RT2							5.6698	6.416367											4.926138	6.156308	6.254209	5.634179	6.466642	5.40967	DGTS 24:5_RT2	INCHIKEY:XFYIBOLWCXXKNO-LJRXWYQKSA-N	C 34H 55NO 7	589.4	17.55	0
N-Methylschinifoline_RT3	7.263842	7.118721	7.217548	7.146093	6.938448	6.691061	7.21696	7.159303	6.899465	7.705629	7.140039	6.467093	6.799372	7.071355	6.918965	6.821923	6.626574	6.708762	6.655407	7.214194		6.592324	6.696404	6.704561	N-Methylschinifoline_RT3	HMDB:HMDB40381	C 16H 17NO 2	255.1	2.35	0.29
Caftaric acid				4.841047			6.314301		5.433431	6.766337	6.153823	6.660282													Caftaric acid	HMDB:HMDB13680	C 13H 12O 9	312	7.82	0
Kukulkanin B_RT1	6.31618	6.727143	6.417352	6.507337	7.423815	6.294391	7.555268	7.501954	7.203304	7.459865	8.048717	7.593546	7.653348	7.558778	7.427032	7.358804	7.901357	7.88038	7.471734	8.261245	7.614018	7.981856	7.842113	7.610352	Kukulkanin B_RT1	INCHIKEY:ZFZIDBSKEIJNRS-XBXARRHUSA-N	C 16H 14O 5	286.1	1.27	0
Benzomalvin A_120259	6.110022	5.303632			6.327164	4.890786	6.720044	6.770356	6.790473	7.03931	6.601032	6.514011	5.08952	6.104403	6.266056	5.772919	6.287906	5.577293	6.849905	6.626995	6.529851	6.890106	6.51326	6.477674	Benzomalvin A_120259	INCHIKEY:YYWUABJYAOCACI-NRFANRHFSA-N	C 24H 19N 3O 2	381.1	5.61	0.01
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT9								7.21468																	6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT9	HMDB:HMDB36214	C 21H 30O 12	474.2	15.03	0.47
Furanodiene_RT6		6.44936									6.544873														Furanodiene_RT6	HMDB:HMDB36769	C 15H 20O	216.2	14.74	0.56
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_RT1	6.269931	6.056043	6.599711	6.87983	6.866076	6.550367	4.786252	7.06877	6.444136	6.943998	6.713478	6.467664	7.040182	7.067645	7.175209	6.725424	7.33839	6.977216	6.949163	7.67862	7.381621	7.035364	7.189039		3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_RT1	HMDB:HMDB41031	C 8H 12O 6	204.1	1.36	0.38
MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR_RT1	6.243463	6.132428	6.013647	6.137387	6.441648	6.161109			4.832549				5.893444	6.446452	6.50124	6.137456	6.094151	6.23427	5.840952				4.960901		MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR_RT1	INCHIKEY:FEARKJXFXOBPLB-BZSNNMDCSA-N	C 22H 33N 5O 5	447.2	7.36	0
SQDG 41:9_RT4	6.841785	6.392643	6.771073	6.776633	7.312435	7.398581								6.270987		6.785612									SQDG 41:9_RT4	INCHIKEY:JBNMNUBKGNGSAY-ZXQMUZBMSA-N	C 50H 78O 12S	902.5	13.76	0
8E,10Z-Dodecadien-1-ol_RT2		8.133373													8.281767										8E,10Z-Dodecadien-1-ol_RT2	INCHIKEY:CSWBSLXBXRFNST-AWYLAFAOSA-N	C 12H 22O	182.2	1.59	0.55
alpha-Carboxy-delta-decalactone_RT8		7.782941	8.430251		7.45238	7.344689	8.769152	8.393507	8.334507	8.533819	8.042946	8.406309			7.484626					8.617913					alpha-Carboxy-delta-decalactone_RT8	HMDB:HMDB30985	C 11H 18O 4	214.1	15.97	0
fumagillin_RT2										6.786088						6.907894						6.268006			fumagillin_RT2	INCHIKEY:NGGMYCMLYOUNGM-CSDLUJIJSA-N	C 26H 34O 7	458.2	10.41	0.62
UDP-3-O-(beta-hydroxymyristoyl)-GlcNAc		6.790736	6.465236	6.276345				6.828753	6.686654	6.806367	6.208699					6.514206	6.446527	6.243519				6.661176	6.450454	6.119992	UDP-3-O-(beta-hydroxymyristoyl)-GlcNAc	INCHIKEY:TZSJGZGYQDNRRX-AEBFHVAISA-N	C 31H 53N 3O 19P 2	833.3	11.13	0.14
Maslinic acid_RT3															6.940335										Maslinic acid_RT3	CASNO:4373-41-5	C 30H 48O 4	472.4	14.18	0.47
Acrimarine H_RT1	7.38386	6.247251	7.204731	7.279024	7.21202	7.150221	7.220299			7.000271	7.164786	7.077998	7.303545	7.347885		7.642563				7.503129	7.168941	7.284579	7.053958		Acrimarine H_RT1	HMDB:HMDB38599	C 30H 27NO 7	513.2	7.73	0.82
Myrtucommulone A	6.542031	6.716529	6.7662	5.63661	5.618118	6.186773										4.624107	4.941285	4.450428							Myrtucommulone A	INCHIKEY:BNEWVBNQXXUDIZ-UHFFFAOYSA-N	C 38H 52O 10	668.4	16.08	0
lysoPC 18:3_RT6				7.338877		7.464325	7.629238	7.915154					7.820987		7.698113		7.189888			7.81737		7.698972	8.219773	7.90432	lysoPC 18:3_RT6	INCHIKEY:WKQNRCYKYCKESD-MNFNQZGVNA-N	C 26H 48NO 7P	517.3	12.82	0.03
Ornithine_RT1	8.038505	7.852431	8.093936	8.488297		7.422786	7.96684			7.080113	7.134089		8.621621	7.974606	8.494684	5.84703	7.321108								Ornithine_RT1	HMDB:HMDB00214	C 5H 12N 2O 2	132.1	1.26	0.01
Estradiol, di(dimethylethylsilyl-)_RT2	7.261735	7.587222	8.247301	7.25098	7.790253	7.22568			7.843795	7.935318			7.396464	7.067968						7.952082		7.565436			Estradiol, di(dimethylethylsilyl-)_RT2	CASNO:62365-38-2	C 26H 44O 2Si 2	444.3	12.51	0.51
Met(O)-Trp-Lys_RT3	6.34762	6.199489	6.766537	5.851002	5.95368	6.403528	5.431215	5.804852	6.252368	5.062224	5.676973	5.933114	6.145589	6.467444	6.29454	6.360155	6.037037	6.07201	6.261806	5.593284	5.138652	5.522484	5.64945	5.267533	Met(O)-Trp-Lys_RT3	INCHIKEY:RDDPIFHDWMESGY-UHFFFAOYSA-N	C 22H 33N 5O 5S	479.2	20.78	0.03
(R)-(+)-Citronellic acid_RT9		9.328225	9.088649		8.945381																				(R)-(+)-Citronellic acid_RT9	CASNO:18951-85-4	C 10H 18O 2	170.1	22.62	0.04
Vignatic acid B		6.638707	6.466124	6.648122	6.806219	6.549898				6.959256	7.190173					7.19819	6.964663								Vignatic acid B	HMDB:HMDB33617	C 27H 41N 3O 7	519.3	9.7	0.03
10'-Apo-beta-caroten-10'-al_RT2	8.257542	8.343224	8.309499	8.145663	8.17974	8.12773	8.545642	8.569014	8.54919	8.682207	7.943983	8.512476	8.51907	8.304476	8.39835	8.423818	8.161366	8.361703	8.482531	8.286088	8.497098	8.657393	8.460607	8.372719	10'-Apo-beta-caroten-10'-al_RT2	HMDB:HMDB36887	C 27H 36O	376.3	16.16	0.18
MLS001240218-01!4-Methyl-N,N-dipropyl-benzenesulfonamide_RT1	7.412003	7.374211		7.504386	7.609502	7.154339	4.829228	6.969426	6.247048	6.809996			6.844953	6.79258	7.157877	7.106291	6.785484	6.964743	5.937298	6.98892	5.440869	4.635566	7.33276		MLS001240218-01!4-Methyl-N,N-dipropyl-benzenesulfonamide_RT1	INCHIKEY:AUUADVNHIYKUBA-UHFFFAOYSA-N	C 13H 21NO 2S	255.1	1.29	0.24
Oripavine_RT1	7.752958	7.912736	8.099352	7.870204	8.12392	8.04112	7.764233	7.668939	7.481449	7.21559	7.035977	7.592238	7.22348	7.600587	7.723145	8.093561	9.062197	8.191732	9.13924	9.138151	7.169078	9.299812	7.400639	7.498718	Oripavine_RT1	HMDB:HMDB30251	C 18H 19NO 3	297.1	1.21	0.24
Spongiacidin C_RT2	4.855146	5.392966	5.487843		5.250615		5.579041	6.229163	5.172676	6.098664	6.296609	6.444702			4.289681	5.880056	6.214595	6.039262	6.53247	6.593191	6.290514	5.707565	6.573643	6.167222	Spongiacidin C_RT2	INCHIKEY:MOYLWFAZPQYOGQ-VURMDHGXSA-N	C 11H 10N 4O 3	246.1	15.15	0
Hordatine B			7.104774	7.038478			7.662773	7.499188		7.138031	6.822692	6.753679	6.741261		6.94233	7.406673				7.075651	7.262546		7.223732	6.842411	Hordatine B	HMDB:HMDB30459	C 29H 40N 8O 5	580.3	10.87	0.78
Phosphonic acid, (2-chloroethyl)-_RT1		6.005739		5.561028									7.09624	4.957161	5.419951										Phosphonic acid, (2-chloroethyl)-_RT1	CASNO:16672-87-0	C 2H 6ClO 3P	144	1.24	0.13
4-(Butoxymethyl)-2-methoxyphenol_RT2														7.79146											4-(Butoxymethyl)-2-methoxyphenol_RT2	HMDB:HMDB37642	C 12H 18O 3	210.1	7.22	0.47
3-Oxo-12,18-ursadien-28-oic acid_RT3							7.364663	7.33317		7.966928	7.018489	7.04256	7.686602		6.997252		7.63494			7.312598	7.179739				3-Oxo-12,18-ursadien-28-oic acid_RT3	HMDB:HMDB37065	C 30H 44O 3	452.3	15.89	0.3
Petasinoside_RT1	6.445587	6.591974		6.626472		6.180923	7.041313	7.167375	7.250233	6.973902	7.134048	6.939487	6.553554		6.679163	6.931046	6.478144				6.820395	7.193931	7.061529	6.8069	Petasinoside_RT1	HMDB:HMDB30317	C 28H 37NO 9	531.2	7.33	0.02
Primflaside_RT1							7.147254	7.08106	7.271395	7.513331	7.07739	7.451902	7.022603	5.921399	6.845382	6.258801			6.840255	6.716945	6.735895	7.054233	7.11034	7.130563	Primflaside_RT1	INCHIKEY:AYMOCTZRRTZPKB-KFPKLWJASA-N	C 31H 36O 20	728.2	1.31	0
2-Pyridylamidoxime_RT7	8.936476	8.710812				8.84633	8.736684		8.524809	8.654215	8.437987		9.133834	9.109755	9.173056	8.645447	8.697638	8.704249			8.826807			8.68293	2-Pyridylamidoxime_RT7	CASNO:1772-01-6	C 6H 7N 3O	137.1	18.75	0.08
Clopenthixol_RT1	6.822882	6.780812	6.766719	7.037161	6.671158	7.033478										7.233822	6.986455	6.304144							Clopenthixol_RT1	CASNO:982-24-1	C 22H 25ClN 2OS	400.1	8.99	0
Axillarenic acid_RT1					7.950695																				Axillarenic acid_RT1	INCHIKEY:AKVZFALHMAASOY-KNTRCKAVSA-N	C 24H 46O 4	398.3	1.36	0.47
5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside_RT3			6.481027		6.841818									6.429474	6.315202	6.671493		6.183703							5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside_RT3	HMDB:HMDB34812	C 28H 34O 12	562.2	9.31	0.46
Buclizine_RT4			5.64802							4.738814	5.509262	6.376835					4.234266								Buclizine_RT4	CASNO:82-95-1	C 28H 33ClN 2	432.2	16.14	0.01
Gliquidone_RT3				7.098792					7.078854															7.93888	Gliquidone_RT3	HMDB:HMDB15381	C 27H 33N 3O 6S	527.2	8.53	0.56
.alpha.-apo-Oxytetracycline_RT2							6.144035	5.971737		5.106812	5.038479	6.442057							6.101392	5.218545		5.718052	4.658378	6.085886	.alpha.-apo-Oxytetracycline_RT2	CASNO:18695-01-7	C 22H 22N 2O 8	442.1	14.2	0.04
Cefdinir	4.846005	6.969355		5.342762	6.98759	6.907605																			Cefdinir	HMDB:HMDB14675	C 14H 13N 5O 5S 2	395	10.09	0.01
Atherosperminine_RT1	7.730222	7.230168	7.986557	6.822344	7.439763			7.781544		7.771402		7.126041				7.504497	7.744803		7.874067	7.702075		7.334743	7.314678	7.193907	Atherosperminine_RT1	HMDB:HMDB30304	C 20H 23NO 2	309.2	15.7	0.34
DGDG 34:9_RT2		6.649534	6.838953	6.488831	6.66675	6.612686			6.849766					6.619591		6.815391	6.658857	6.570234						6.603851	DGDG 34:9_RT2	INCHIKEY:OAWCAYGPJOZUDT-RGACLXBXSA-N	C 49H 74O 15	902.5	10.5	0.11
Cer 30:3_RT4	6.356909	5.089975		5.298138	6.747544	6.712672	6.994235	7.468548	7.024937		7.192756		7.072208	5.565991			5.911863	6.820916	7.178127			7.19198	6.961633		Cer 30:3_RT4	INCHIKEY:VXBPYIAGMBEYFW-ZGHHNQFVNA-N	C 30H 55NO 3	477.4	15.5	0.58
Oxacillin																6.984603	6.504246								Oxacillin	CASNO:66-79-5	C 19H 19N 3O 5S	401.1	13.64	0.06
Atherosperminine_RT3												6.384691				6.892815									Atherosperminine_RT3	HMDB:HMDB30304	C 20H 23NO 2	309.2	16.42	0.53
(-)-Pyrifolidine_RT3			7.909194	6.986048	7.39936	7.490642	7.757128	7.775048	8.096237	8.167645	7.330876	6.857025	5.546147	6.808898	7.32335			7.575393	7.886999	8.140645	7.788197	7.829946	7.68087	7.740426	(-)-Pyrifolidine_RT3	HMDB:HMDB33523	C 23H 32N 2O 3	384.2	16.03	0.05
(9R,13R)-1a,1b-dihomo-jasmonic acid_RT5			8.06983			6.792983			7.067672							7.312853			7.918534						(9R,13R)-1a,1b-dihomo-jasmonic acid_RT5	INCHIKEY:LVQJNKFFJNUFNY-OPVGQWETSA-N	C 14H 22O 3	238.2	15.76	0.76
13,14-dihydro-15-keto-PGA2_RT3							6.314565	6.764297	5.530284			5.11158							5.014263	6.266413				6.514144	13,14-dihydro-15-keto-PGA2_RT3	INCHIKEY:FMKLAIBZMCURLI-BFVRRIQPSA-N	C 20H 30O 4	334.2	15.59	0.03
Ibandronate_RT2		7.442075	7.464986	7.526012	7.727561	7.656213								7.269258	7.48562		7.736518	7.519275							Ibandronate_RT2	HMDB:HMDB14848	C 9H 23NO 7P 2	319.1	8.34	0
MLS002154259-01!BUPIVACAINE HYDROCHLORIDE_RT9		7.370591	6.964605	6.382387	6.414511		7.031684		7.184956		6.532772	7.223748		5.816663	5.574014		6.843441	6.92932	7.003119	7.009615	6.564478	6.862573	6.671812	6.336509	MLS002154259-01!BUPIVACAINE HYDROCHLORIDE_RT9	INCHIKEY:SIEYLFHKZGLBNX-UHFFFAOYSA-N	C 18H 29ClN 2O	324.2	15.57	0.6
G1Cer 29:0_RT2	7.782688			7.490527	7.685351	7.637401		7.230249	7.19901	7.414356	7.280308	7.184275			4.806147								7.507493	7.586075	G1Cer 29:0_RT2	INCHIKEY:JOCSMUNYCXSJKC-UVMGFXHJNA-N	C 35H 69NO 8	631.5	18.27	0.01
13Z-Hexadecen-11-ynal_RT4						7.57633																			13Z-Hexadecen-11-ynal_RT4	INCHIKEY:JZWLAADUVSGHNW-ARJAWSKDSA-N	C 16H 26O	234.2	13.95	0.47
NCGC00347386-02!1-methyl-2-undecylquinolin-4-one_RT2	7.051856	7.27053	6.549753	6.938538	6.667872	7.355316	7.473646	7.345898					7.19243	6.996993	7.314007	7.080801	7.433039	7.315016					7.67882		NCGC00347386-02!1-methyl-2-undecylquinolin-4-one_RT2	INCHIKEY:ZLIHBZFNMQLPOT-UHFFFAOYSA-N	C 21H 31NO	313.2	8.64	0.06
6-Hydroxychlorzoxazone_RT2	5.589916												5.806549			5.958686	6.367257	5.594951	5.192344		5.21263				6-Hydroxychlorzoxazone_RT2	CASNO:1750-45-4	C 7H 4ClNO 3	185	16.3	0
6-Succinoaminopurine _RT2	6.615423			6.818857	6.705116	6.713902	6.902979	7.56743	6.981753	7.407368	7.390401	7.339124	7.820511	7.677011	7.558607	6.762892	7.449313	7.517307	7.547546		7.826189	7.512667	7.777823	7.794699	6-Succinoaminopurine _RT2	HMDB:HMDB13204	C 9H 9N 5O 3	235.1	1.68	0.01
Cyclotetrasiloxane, octamethyl-_RT8				7.699095																					Cyclotetrasiloxane, octamethyl-_RT8	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	11.45	0.47
2,5-Dichloro-carboxymethylenebut-2-en-4-olide			4.472836					6.339393					6.835658	6.519772	6.523748		6.386144	6.803291	7.323437	7.546964	7.371198		6.666147	6.325227	2,5-Dichloro-carboxymethylenebut-2-en-4-olide	HMDB:HMDB60364	C 6H 2Cl 2O 4	207.9	1.69	0
6,9,12,15,18,21-Tetracosahexaenoic acid_RT7														7.15086											6,9,12,15,18,21-Tetracosahexaenoic acid_RT7	HMDB:HMDB13025	C 24H 35O 2	355.3	18.14	0.47
Phosphonic acid, (2-chloroethyl)-_RT8											7.684886														Phosphonic acid, (2-chloroethyl)-_RT8	CASNO:16672-87-0	C 2H 6ClO 3P	144	16.98	0.47
Cyclohexasiloxane, dodecamethyl-_RT9											8.444023			8.665901										8.695705	Cyclohexasiloxane, dodecamethyl-_RT9	CASNO:540-97-6	C 12H 36O 6Si 6	444.1	28.04	0.64
Ginsenoyne D_RT5		6.972554			7.443442	7.453683	7.489958	7.694251	7.497549	7.582754	7.577311		7.562897			7.504564			7.661797	7.841785		7.600232	7.229699	7.580163	Ginsenoyne D_RT5	INCHIKEY:WDZQEROINMBCOK-UHFFFAOYSA-N	C 17H 26O 2	262.2	13.24	0.32
2-O-Methylcytosine_RT6	8.876708	8.812921	8.746869											8.981933	9.052999			8.717445							2-O-Methylcytosine_RT6	HMDB:HMDB04339	C 5H 7N 3O	125.1	19.08	0
N-oleoyl methionine_RT7									6.466469	6.252735				5.607053	6.486516				5.936311		7.349679			6.617754	N-oleoyl methionine_RT7	INCHIKEY:ATFITIQQSWCPIQ-XPTLAUCJSA-N	C 23H 43NO 3S	413.3	19.64	0.57
Sorbitan palmitate_RT3	5.532688	5.237548	5.414066	6.961222	5.392884	5.22631	7.246486	7.564478	7.315848	6.106641	5.430207	5.827394		5.962268	6.057834	5.261737	5.790178	5.738451	5.231106	6.141304	6.003057	7.400133	7.307111	7.122369	Sorbitan palmitate_RT3	INCHIKEY:IYFATESGLOUGBX-UHFFFAOYSA-N	C 22H 42O 6	402.3	17.29	0
Tetragastrin		6.609438			6.864296	6.959777				6.180257	6.421955		6.651006	6.826505		6.536668	6.11479	5.881079		6.0425	6.402835		6.377139	5.647516	Tetragastrin	HMDB:HMDB05775	C 29H 36N 6O 6S	596.2	9.67	0.54
9,10-Dihydro-8-hydroxy-10-methyl-8H-pyrano[2,3-h]epicatechin_RT2	6.658846	5.052282	6.468604	6.521087			7.108517	7.199625	7.075952	6.776311	7.119594	8.085416		6.773409		6.497275	6.577446	6.449297	7.180094	7.214404			6.565354	6.800547	9,10-Dihydro-8-hydroxy-10-methyl-8H-pyrano[2,3-h]epicatechin_RT2	INCHIKEY:KLFQXCVGEVYPOF-FMSUVHIHSA-N	C 19H 20O 7	360.1	9.16	0.16
Sphinganine_RT1	6.341288	6.122416	6.250712	6.395753	5.63206	6.194916	5.91615	6.18572	5.618922	4.990744			6.212403	5.31979	6.229892	6.284888	6.061551	6.343073	6.234845	5.874219	6.174959	5.750932	6.168684	5.120599	Sphinganine_RT1	HMDB:HMDB00269	C 18H 39NO 2	301.3	11.94	0
Palmidin A_RT5										7.510452															Palmidin A_RT5	HMDB:HMDB34038	C 30H 22O 8	510.1	17.53	0.47
Suxibuzone_RT4		7.892573														7.873887	7.747265		7.536547			7.670607			Suxibuzone_RT4	HMDB:HMDB42019	C 24H 26N 2O 6	438.2	9.94	0.3
Phosphocreatinine_RT2																7.027168	6.991721								Phosphocreatinine_RT2	HMDB:HMDB41624	C 4H 8N 3O 4P	193	2.71	0.01
Ethyl 3-phenylpropanoate_RT8			8.811814												8.984069		8.785477								Ethyl 3-phenylpropanoate_RT8	HMDB:HMDB40411	C 11H 14O 2	178.1	26.83	0.64
Amaranth_RT2																6.820691									Amaranth_RT2	HMDB:HMDB32885	C 20H 14N 2O 10S 3	538	2.3	0.47
2-Keto-6-aminocaproate_RT7	8.985567																								2-Keto-6-aminocaproate_RT7	HMDB:HMDB12151	C 6H 11NO 3	145.1	12.64	0.47
PS(22:0/14:0)_RT4									7.969518							8.708953	8.201729	7.976221	8.134865				6.967628		PS(22:0/14:0)_RT4	INCHIKEY:MKJXHEZRBYAXTM-RGULYWFUSA-N	C 42H 82NO 10P	791.6	15.78	0
Dimethylallylpyrophosphate			6.717369		5.111791	6.444817		6.193298		5.209837			6.747527		7.09495	6.125146		7.341458	7.063417	7.624825	7.376388		6.79208	6.251075	Dimethylallylpyrophosphate	HMDB:HMDB01120	C 5H 12O 7P 2	246	1.47	0.13
2-Hexaprenyl-6-methoxyphenol_RT3														5.425102					6.050792	6.556164	5.425767	6.037434	5.558825		2-Hexaprenyl-6-methoxyphenol_RT3	HMDB:HMDB06817	C 37H 56O 2	532.4	18.26	0.01
Erythrinin A_RT3							7.49538	7.484615	5.355201	7.430262		6.981032							6.790995	6.741642	4.812335	6.687213	5.686658	5.683052	Erythrinin A_RT3	INCHIKEY:GGGQCONNJCHXIR-UHFFFAOYSA-N	C 20H 16O 4	320.1	12.98	0.01
8E-Hydroxy-4,8-dimethyl-4,9-decadienal_RT2	8.414732	8.485281	8.519602			8.346025									8.455713										8E-Hydroxy-4,8-dimethyl-4,9-decadienal_RT2	INCHIKEY:YHHPBYNAHAIMNQ-YRNVUSSQSA-N	C 12H 20O 2	196.1	22.52	0
Obscuraminol A	5.05901	6.782017	6.608658		4.768959	5.865037	6.416293	7.365841		5.59821		5.10545	6.386984	6.301023	6.624053	6.857127	6.271154	5.163776	7.474577	7.731895	7.444852	5.809091	5.153428	5.261955	Obscuraminol A	INCHIKEY:YNNQTVPKSXTDCK-SABUVIKOSA-N	C 18H 31NO	277.2	15.5	0.02
Ricinoleic acid methyl ester_RT2	8.630224	7.875334			7.82541	7.706196					7.232247	7.455234				8.199869				7.525814			7.811381		Ricinoleic acid methyl ester_RT2	CASNO:141-24-2	C 19H 36O 3	312.3	10.39	0.43
Azaspiracid_RT2	7.084669	7.227807	7.136969	7.123099	7.031868	7.139471	5.720088	5.642047	4.840425	4.904949				7.223072		6.814007					6.628063		6.428491	5.622123	Azaspiracid_RT2	CASNO:214899-21-5	C 47H 71NO 12	841.5	14.26	0.04
PA 22:0							6.38846	6.493907	6.664386	5.774117			5.754591	5.97568	5.307196	6.896277	6.543959	7.058702	5.850965	4.377765		6.039519			PA 22:0	INCHIKEY:PJCOFGICQMMDSL-QWVACARCNA-N	C 25H 49O 8P	508.3	15.59	0
MLS002153950-01!Fluorocurarine chloride22273-09-2_RT4			5.248588		4.77627	5.559936		5.588706	5.230119	4.662543			5.087672	4.293493		5.129669		4.716974	5.370879			6.60491			MLS002153950-01!Fluorocurarine chloride22273-09-2_RT4	INCHIKEY:CSLYOMBKQNZAED-JUBBDXOVSA-N	C 20H 23ClN 2O	342.1	15.78	0.96
Axillarenic acid_RT2				8.137569																					Axillarenic acid_RT2	INCHIKEY:AKVZFALHMAASOY-KNTRCKAVSA-N	C 24H 46O 4	398.3	4.18	0.47
MLS001240218-01!4-Methyl-N,N-dipropyl-benzenesulfonamide_RT2			6.702062			6.616219								6.274235	6.848603		6.598658	6.565774							MLS001240218-01!4-Methyl-N,N-dipropyl-benzenesulfonamide_RT2	INCHIKEY:AUUADVNHIYKUBA-UHFFFAOYSA-N	C 13H 21NO 2S	255.1	2.72	0.35
4,6-Tricosanedione	6.220056	4.798097	6.242589	5.495785	5.370693			6.138298	5.275849			4.884602		5.842045	6.029764	5.489839	7.02898	6.479068	6.271594	6.481495	6.045752	6.063061	6.22355	4.996511	4,6-Tricosanedione	HMDB:HMDB35565	C 23H 44O 2	352.3	11.44	0.08
Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(malonyl)-bata-D-galactopyranoside]	6.277068	6.396128			6.52661	6.644894				4.382574			6.356508	6.488288			5.944449	6.17808							Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(malonyl)-bata-D-galactopyranoside]	INCHIKEY:OABKSQGALJKHFZ-FOYKUAKASA-O	C 29H 31O 17	651.2	5.4	0.09
Physalin E acetate_RT1			5.600146				7.117287	6.979631	7.340377	7.516303	7.592781	7.484207	5.247254						7.409055	7.190026	6.105506	7.074633	6.863139	6.865925	Physalin E acetate_RT1	HMDB:HMDB31878	C 30H 34O 12	586.2	5.94	0
Sphingosine 1-phosphate_RT2		6.659651	7.091289		6.67328	6.890806	6.656948	6.471654	6.523332		6.322217	6.416494	6.83444		7.007184	6.826545		7.270515	6.868976	7.107477	6.745683	6.657145	6.482784		Sphingosine 1-phosphate_RT2	HMDB:HMDB00277	C 18H 38NO 5P	379.2	10.9	0.69
Cluster of 2,3,4,5-tetranor-thromboxane B1_RT1	7.027529	6.675363	6.730989	6.891752	6.913091	6.892084	6.494517	5.97265	6.870147	5.880761	5.318016	6.382414	6.232059	5.089854	6.10652	6.936296	6.937658	7.013246	5.80273	6.61026	6.623997	6.766509	6.737128	6.229156	Cluster of 2,3,4,5-tetranor-thromboxane B1_RT1	INCHIKEY:AXWSHCHWXXNNKN-GIGVETMCSA-N	C 16H 28O 6	316.2	11.01	0.01
2,3,4,5-tetranor-thromboxane B1_RT1	5.912125	5.50156	5.531739	6.265792	6.634947		6.494517	5.97265	6.870147	5.880761	5.318016	6.382414	6.232059	5.089854	6.10652	5.290666	6.384184	6.590423	5.80273	6.61026	6.623997	6.766509	6.737128	6.229156	2,3,4,5-tetranor-thromboxane B1_RT1	INCHIKEY:AXWSHCHWXXNNKN-GIGVETMCSA-N	C 16H 28O 6	316.2	11.01	0.46
Ala-Ala-Arg_RT1	7.027529	6.675363	6.730989	6.891752	6.913091	6.892084	6.494517	5.97265	6.870147	5.880761	5.318016	6.382414	6.232059	5.089854	6.10652	6.936296	6.937658	7.013246	5.80273	6.61026	6.623997	6.766509	6.737128	6.229156	Ala-Ala-Arg_RT1	INCHIKEY:HHGYNJRJIINWAK-UHFFFAOYSA-N	C 12H 24N 6O 4	316.2	10.78	0.01
DGTS 21:3_RT1	6.291109	6.040168	7.617244	8.666734	6.158023	6.380064			6.970393	6.217283		5.26151	7.35492	7.037026	7.650265	6.904744	7.148779	7.488458						5.613423	DGTS 21:3_RT1	INCHIKEY:CNDBLKCWIKPKKH-GSTPTKATSA-N	C 31H 53NO 7	551.4	11.46	0
Kuhlmannene_RT3	6.827035	6.931919	6.893793	4.817099	6.971174	7.351301	6.869414						5.081228	7.347422	7.15735	7.081321	7.595037								Kuhlmannene_RT3	INCHIKEY:QXQLVOYXUUJJNQ-UHFFFAOYSA-N	C 17H 16O 4	284.1	11.16	0.03
9,10-dichloro-octadecanoic acid_RT4																			7.153843						9,10-dichloro-octadecanoic acid_RT4	INCHIKEY:IOVDLGFDMIRNLE-UHFFFAOYSA-N	C 18H 34Cl 2O 2	352.2	15.26	0.47
MLS002222187-01!548-66-3_RT2	6.737115	5.062686	6.778114	6.77541	7.191689	5.789437	5.975841	4.797134	5.332678	6.579425		6.4875	6.802386	7.13697	6.532574	6.397973	6.946744	6.262547	6.777071	4.756089	6.70752	6.451298	6.130069	6.779109	MLS002222187-01!548-66-3_RT2	INCHIKEY:WIELVDXKOYPANK-UHFFFAOYSA-N	C 20H 32ClNO 2	353.2	9.35	0.42
Homohyocholic acid_RT1	7.976697	8.041243	8.106195	7.529032		7.802746							7.065045			7.710182	7.654774	7.55766							Homohyocholic acid_RT1	INCHIKEY:SAOSLDPIZWJUQH-QFFHYBKKSA-N	C 25H 42O 5	422.3	13.95	0
(22E)-3beta-Hydroxy-5alpha-chola-16,22-dien-24-oic Acid_RT2		6.287788	6.17705	6.515561	6.305568	5.848518	5.794334	5.349061	5.666653	5.310936			6.273473	6.629697	6.434527	6.222929	6.122463	6.017753	6.169868	5.443208	5.860513	4.922752	4.923034	5.224375	(22E)-3beta-Hydroxy-5alpha-chola-16,22-dien-24-oic Acid_RT2	INCHIKEY:TUWMCXHMEUWKHE-USQPYEFQSA-N	C 24H 36O 3	372.3	10.88	0
Histidinal_RT9	8.268694	8.334246	7.105214	8.366197	8.35952	8.263714	8.680096	8.539272	8.248446	8.710617	8.025573	8.639818				8.328826	8.685496	8.453221	7.573134	8.677301	8.373097	8.391588	8.109872		Histidinal_RT9	HMDB:HMDB12234	C 6H 9N 3O	139.1	16.69	0.01
9-tridecynoic acid_RT5						8.589445											8.861533	8.794302							9-tridecynoic acid_RT5	INCHIKEY:IRTOCVRQBHTLDD-UHFFFAOYSA-N	C 13H 22O 2	210.2	13.04	0.03
5beta-Chola-8(14),11-dien-24-oic Acid_RT2																		7.890671							5beta-Chola-8(14),11-dien-24-oic Acid_RT2	INCHIKEY:IFYQGXDHHNLPLR-LVARZUFQSA-N	C 24H 36O 2	356.3	11.3	0.47
MLS001139443-01!(2R)-1-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid_RT2								5.555826	5.855422	6.106906	5.837995	6.119902							6.747226	5.764696	5.718111	6.036002	5.682311	5.864132	MLS001139443-01!(2R)-1-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid_RT2	INCHIKEY:WJGYFJYLRQXZCJ-OAHLLOKOSA-N	C 20H 21NO 6	371.1	13.53	0
Pinocembrin 7-O-neohesperidoside 3'''-O-acetate_RT2																					7.323067				Pinocembrin 7-O-neohesperidoside 3'''-O-acetate_RT2	INCHIKEY:WNCCOUHWSQKGPO-UHFFFAOYSA-N	C 29H 34O 14	606.2	10.19	0.47
Pefloxacin_RT1							6.933544		6.882239	6.779224									7.052758						Pefloxacin_RT1	HMDB:HMDB14630	C 17H 20FN 3O 3	333.1	5.5	0.25
PS(O-18:0/22:2(13Z,16Z))	4.306083	5.540372	5.037257			5.563011	4.800078		5.775537					5.018373		5.362889		5.108212	7.170224	5.823405	5.004482	5.105442			PS(O-18:0/22:2(13Z,16Z))	INCHIKEY:ZUFNHAFGUDYEPW-KTTOFWACSA-N	C 46H 88NO 9P	829.6	13.48	0.13
PGI3_RT3																	6.924502	5.657837			4.978092				PGI3_RT3	INCHIKEY:NCYSTSFUYSFMEO-OBLTVXDOSA-N	C 20H 30O 5	350.2	9.59	0.05
Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)_RT1							6.404407		5.730341	6.834486	5.80467	6.975177										6.060497	5.894944	5.655836	Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)_RT1	INCHIKEY:VZXQHTJVWMHMSB-FDEGCAQZSA-N	C 39H 34O 16	758.2	1.29	0
lysoDGTS 17:1_RT2	5.91516		6.40497	4.837871	6.187953	6.197767	5.087636	6.639544	5.111515	4.378907	6.186569			6.720309	6.389583	7.591827	6.613301	6.38714	6.783198	6.037815	6.032568	6.009605	4.691091	6.526695	lysoDGTS 17:1_RT2	INCHIKEY:QVYNQGOZQSCMJQ-YPKPFQOONA-N	C 27H 51NO 6	485.4	15.75	0.44
PC(19:3(10Z,13Z,16Z)/0:0)_RT4		9.296749			9.392006	9.089917								8.974887	9.452707	9.307758									PC(19:3(10Z,13Z,16Z)/0:0)_RT4	INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N	C 27H 50NO 7P	531.3	12.96	0.35
4-Chlorotestosterone_RT1	7.158832	7.342222	7.20716	7.244908	7.32539	7.355076			7.307929	6.228558		6.863297	7.294542	7.491768	6.534403	7.32901	8.467294	7.356858		7.110407	6.737417	6.979422	6.894177	6.016947	4-Chlorotestosterone_RT1	INCHIKEY:KCZCIYZKSLLNNH-FBPKJDBXSA-N	C 19H 27ClO 2	322.2	7.51	0.05
Dibucaine (Cinchocaine) HCl_RT2										6.635505	6.090574	7.072859		5.406589					6.427461	6.443954	6.612326	7.189141	7.484789	7.384498	Dibucaine (Cinchocaine) HCl_RT2	INCHIKEY:IVHBBMHQKZBJEU-UHFFFAOYSA-N	C 20H 30ClN 3O 2	379.2	9.26	0
MLS001074128-01!ALPHA-[1-(T-BUTYLAMINO)ETHYL]-2,5-DIMETHOXYBENZYL ALCOHOL HYDROCHLORIDE_RT1	6.212429	5.984294	6.04187	6.705359	6.22502	7.565584	5.70148	5.672115	6.226466	5.932987			7.440089	7.534956	7.919947	6.251517	6.846396	7.72624	7.026617	5.947662	5.937601	5.971478			MLS001074128-01!ALPHA-[1-(T-BUTYLAMINO)ETHYL]-2,5-DIMETHOXYBENZYL ALCOHOL HYDROCHLORIDE_RT1	INCHIKEY:URPAECSKKQLCII-LPJGFKLNSA-N	C 15H 26ClNO 3	303.2	1.21	0
PS(15:1(9Z)/0:0)_RT6	7.148137		7.444309							6.856571									6.92275	6.804463					PS(15:1(9Z)/0:0)_RT6	INCHIKEY:OOFVILSDFIYUCR-MGBKSAOESA-N	C 21H 40NO 9P	481.2	12.88	0.05
9,12-dioxo-dodecanoic acid_RT12											9.128251				9.168912										9,12-dioxo-dodecanoic acid_RT12	INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N	C 12H 20O 4	228.1	26.82	0.56
2,4-Undecadiene-8,10-diynoic acid isobutylamide_RT1	6.612211	6.601448	6.636727	6.911757	6.817525	6.737577		6.501315	6.306685	6.569357	6.256186	6.51661	6.447596	6.696791		6.571472	6.563725	6.813503	6.703301	6.085556	6.156955	6.557736	6.387945	6.014964	2,4-Undecadiene-8,10-diynoic acid isobutylamide_RT1	HMDB:HMDB39106	C 15H 19NO	229.1	1.22	0.17
Oxynarcotine_RT1							7.80858	7.474283	7.368213	7.371802	7.431106						7.404957	7.227011		6.828797	7.083796	7.535119	7.419286		Oxynarcotine_RT1	HMDB:HMDB30247	C 22H 25NO 8	431.2	1.14	0.01
Lactapiperanol D_RT2					7.050377				7.428905		7.132596		7.282043	7.762834	7.51006		7.758699	7.613071	7.381674	7.259319	7.313873	6.290106	7.531164	7.000684	Lactapiperanol D_RT2	HMDB:HMDB33631	C 18H 28O 5	324.2	7.94	0.07
(S)-Pterosin K_RT1	6.563116	5.85581	6.432363	5.960138	6.3525	6.076533								5.768192	5.084354	6.371405	6.491916	6.510787							(S)-Pterosin K_RT1	HMDB:HMDB36602	C 15H 19ClO 2	266.1	3.13	0
2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphoethanolamine_RT1					7.827131					7.080469		7.412852			6.493718	7.46791			7.037083	6.985298	7.090196				2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphoethanolamine_RT1	INCHIKEY:MUJGIVXHPSNEKN-GVLGEWBVSA-N	C 25H 46NO 6P	487.3	11.57	0.22
Cefditoren			5.106177				5.645634	7.184162	6.53085	7.025331	6.61544	6.722546	7.202323	6.625575	6.790761				6.972188	7.057329	7.207181	6.892403	7.13049	7.318927	Cefditoren	HMDB:HMDB15199	C 19H 18N 6O 5S 3	506.1	1.34	0
11S-HEDE_RT5			7.422344	6.916131	6.685231	6.967669	7.488747	7.471852	6.734758		7.085278	7.249246					6.071108			6.350513	7.898459	4.117304	7.475501		11S-HEDE_RT5	INCHIKEY:HDMIRVFIVOGVIC-HVLYWLSYSA-N	C 20H 36O 3	324.3	15.12	0.17
4-Methoxybenzyl O-(2-sulfoglucoside)_RT1	8.630018	9.093236	8.884253	8.51158	9.434253	8.530532	10.30728	9.938606	10.098	10.44297	9.818762	10.40045	9.654687	9.225134	9.545675	9.679028	8.581042	8.309338	9.359335	9.261651	9.343305	10.09153	9.732139	9.940453	4-Methoxybenzyl O-(2-sulfoglucoside)_RT1	HMDB:HMDB34754	C 14H 20O 10S	380.1	1.48	0
25-Hydroxyvitamin D3-26,23-lactol_RT3	6.862536		6.784831		6.451712						7.82033	7.890766		6.697131			7.46116	7.478382	7.883574					7.758823	25-Hydroxyvitamin D3-26,23-lactol_RT3	HMDB:HMDB60127	C 27H 42O 4	430.3	10.68	0.47
Nafcillin Sodium_RT1	7.8529	7.574062	7.452394	7.654654	7.830317	7.614727	6.98659		6.45948	6.617854	6.536929	7.190691	6.310755	7.368075	7.036977	7.526752	6.886865	6.807152				6.278036			Nafcillin Sodium_RT1	INCHIKEY:OCXSDHJRMYFTMA-DPPQTHCYSA-M	C 21H 23N 2NaO 6S	454.1	1.48	0
Propylparaben_RT3							6.407704	6.364586	8.195961	6.732409	5.866022	6.299173	5.57643						6.515176	6.778741	5.992167	6.348116	5.008668	8.225781	Propylparaben_RT3	HMDB:HMDB32574	C 10H 12O 3	180.1	9.43	0
12S-Hydroperoxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid_RT2	8.839234			9.3645	8.940109																				12S-Hydroperoxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid_RT2	CASNO:101973-23-3	C 20H 30O 4	334.2	10.77	0.06
PE(19:0/0:0)_RT2	6.148513	5.53147		5.905705	6.12071	6.193112					6.205715			6.061369	6.174392	6.365108	6.477986	6.648098							PE(19:0/0:0)_RT2	INCHIKEY:GEWUBFCXNZWHKH-HSZRJFAPSA-N	C 24H 50NO 7P	495.3	14.34	0
NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	6.721373	6.525843	6.34019	5.92559	6.465443	6.5847								5.363111		6.3038	6.380583	6.279059							NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	INCHIKEY:GGLFMIALTLLMEJ-UHFFFAOYSA-N	C 28H 46O 8	510.3	14.09	0
MLS001142949-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid_RT1	6.902596				6.735041									6.411864					6.668286						MLS001142949-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid_RT1	INCHIKEY:SHFUECUZXIUHFD-SXZQLXHWSA-N	C 27H 35N 3O 6S	529.2	6.91	0.73
Munetone_RT1	7.993229	7.799495	7.691041	8.008861	7.878393	7.775297	6.477138	4.451676	5.628966	5.43323		5.088715	5.267629	6.449153	6.235322	7.038428	6.807666	6.960807	4.612451	3.814089		5.058922			Munetone_RT1	INCHIKEY:JANOATQYNVFIDV-UHFFFAOYSA-N	C 26H 24O 5	416.2	1.21	0
8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid_RT2	7.602157	7.851638		7.178159	7.107067	7.427738							7.224988	7.327972	7.677024			7.138901							8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid_RT2	INCHIKEY:HJEQDKXCQTVINQ-SVPNRNRPSA-N	C 20H 31ClO 4	370.2	8.32	0.01
Delavirdine_RT3	7.149468			7.003743	7.911174	7.731214								7.233791		7.028352									Delavirdine_RT3	HMDB:HMDB14843	C 22H 28N 6O 3S	456.2	6.95	0.01
Buflomedil HCl_RT1	8.634171	8.723662	8.705641	8.693663	9.070982	8.674932	6.668608	5.873717	6.51626	6.151547	5.423469	5.821389	9.413152	6.793652	8.735218	8.677639	8.576347	8.498454	6.751473	5.368546	5.664119	6.189294	5.690473		Buflomedil HCl_RT1	INCHIKEY:ZDPACSAHMZADFZ-UHFFFAOYSA-N	C 17H 26ClNO 4	343.2	1.21	0
PG 30:8_RT2	7.188846																		8.500138	8.403852	7.394512		7.675014		PG 30:8_RT2	INCHIKEY:AGFXYDSDOAQRPI-AZGCGHQHSA-N	C 36H 55O 10P	678.4	9.6	0
Orciprenaline-3-O-sulfate_RT7	7.548986		8.270909							7.593082															Orciprenaline-3-O-sulfate_RT7	HMDB:HMDB60609	C 11H 17NO 6S	291.1	16.13	0.15
Tryptophan_RT3															8.679637										Tryptophan_RT3	INCHIKEY:QIVBCDIJIAJPQS-VIFPVBQESA-N	C 11H 12N 2O 2	204.1	10.88	0.47
Peltogynan-4-alpha-ol_RT1	6.828851	6.756374	6.634306	6.371339	6.169061	6.568654							5.601647	4.978974	6.328308	5.323805	5.586512	5.70747							Peltogynan-4-alpha-ol_RT1	INCHIKEY:OPWUVOPHCMWWGJ-OAGGEKHMSA-N	C 16H 14O 6	302.1	1.64	0
NCGC00385587-01![3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butan-2-yl] 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate	6.854181	6.784113	6.506415		6.530787	6.224495	6.415699		6.666289	7.034953	6.482486	7.016953		6.276949	6.385007	6.524209	5.594018	4.402043		6.551569		6.506567	5.874307	5.8973	NCGC00385587-01![3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butan-2-yl] 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate	INCHIKEY:WUGDTLGNIVJAFV-UHFFFAOYSA-N	C 37H 44O 16	744.3	11.02	0.39
NCGC00380168-01!3-[2-(2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-6-methylphenoxy]-5-methylbenzene-1,2-diol_RT1	6.320851	6.610508	6.493567	5.096488	7.252	6.943016		5.646312	5.11499	7.050319	7.050449	7.118351		6.637877	7.04578		5.62005		7.194885		6.802853	7.036575	5.73432	5.835948	NCGC00380168-01!3-[2-(2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-6-methylphenoxy]-5-methylbenzene-1,2-diol_RT1	INCHIKEY:CGEQZXRFQKBBQJ-UHFFFAOYSA-N	C 23H 24O 7	412.2	12.14	0.12
4-hydroxy-octanoic acid_RT3								7.688293		7.328719		7.114427									7.488406		7.342779		4-hydroxy-octanoic acid_RT3	INCHIKEY:ZRNOVONGMRDZEL-UHFFFAOYSA-N	C 8H 16O 3	160.1	15.63	0.63
PI(21:0/20:4(5Z,8Z,11Z,14Z))													6.631964												PI(21:0/20:4(5Z,8Z,11Z,14Z))	INCHIKEY:DURLQZOAVCZFSS-YSLJJPCSSA-N	C 50H 89O 13P	928.6	16.99	0.47
NCGC00386096-01!(9E,15E,19E)-3-(2-amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid_RT1	6.02508	6.210137	5.208867												6.689076										NCGC00386096-01!(9E,15E,19E)-3-(2-amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid_RT1	INCHIKEY:RSNBAEGFNZIXPM-VDKFNAMPSA-N	C 28H 45NO 9	539.3	12.09	0.08
(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5E,10Z)-19-fluoro-1alpha-hydroxycholecalciferol_RT1							8.425083	8.664104		8.447005													8.311849	8.31185	(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5E,10Z)-19-fluoro-1alpha-hydroxycholecalciferol_RT1	INCHIKEY:SDBKJGWYBRQPAF-LUUWCOLKSA-N	C 27H 43FO 2	418.3	17.56	0.1
Lansoprazole	4.289858			6.13081	4.7563		6.594882	5.986564	6.543622	7.225399	6.887145	6.96835				5.995085			5.115833						Lansoprazole	CASNO:103577-45-3	C 16H 14F 3N 3O 2S	369.1	7.49	0
3-Methylcytosine _RT8						8.584802	8.689569			8.630927											8.784815				3-Methylcytosine _RT8	HMDB:HMDB11601	C 5H 7N 3O	125.1	19.1	0.75
Orange I	6.924802	6.65745	6.689573	7.153561	7.051557	6.507423	7.377204	7.106191	7.182484	6.780306	6.561823	6.598081	6.792455	6.812952	6.884131	7.205478	6.576215	6.750575	7.238055	6.540688	6.655061				Orange I	HMDB:HMDB32886	C 16H 12N 2O 4S	328.1	7.51	0.01
MLS001142759-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]butanedioic acid_RT1							7.025873	6.216605	5.702669	5.63957	6.425688	5.121978					5.129301	5.118832	7.013996			6.339298	5.893599	4.584802	MLS001142759-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]butanedioic acid_RT1	INCHIKEY:UWRCXFLYVGTCAN-HKUYNNGSSA-N	C 22H 31N 3O 8S	497.2	1.24	0.02
Ginsenoyne B_RT2		5.256584	7.130148	7.313872	7.133456		7.19796	6.933785	7.233723	7.099464	6.06101	7.179282	7.343104	7.70771	7.393248		7.380673	6.736917	7.324234	7.360075	7.222271	7.365427	7.188564	7.234886	Ginsenoyne B_RT2	HMDB:HMDB39134	C 17H 23ClO 2	294.1	19.83	0.21
DG 34:8							5.90375	6.638449						4.668527	4.76895		6.515524		5.342874	6.601823	6.322034				DG 34:8	INCHIKEY:VJSFDVWQAIGMJD-YFBHXQJONA-N	C 37H 56O 5	580.4	10.97	0.02
Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]_RT2	6.823634							7.026623	7.008536																Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]_RT2	HMDB:HMDB39907	C 40H 40O 23	888.2	8.18	0.04
Pelargonidin 3-p-coumarylglucoside_RT2	7.748123	7.775811						6.826558		6.993027								7.119326		6.879918					Pelargonidin 3-p-coumarylglucoside_RT2	INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O	C 30H 27O 12	579.2	8.54	0.08
Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine_RT7			7.141763			7.562804		7.726047											8.222609	8.141916			7.223816	7.99048	Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine_RT7	HMDB:HMDB40337	C 9H 19NS 2	205.1	15.36	0.18
1-(2,3,6-Trimethylphenyl)but-1,3-diene_RT6	6.99377	6.817432	7.077133											6.799246	6.312068	7.084806		7.249611	6.469657	6.992797	6.377011				1-(2,3,6-Trimethylphenyl)but-1,3-diene_RT6	INCHIKEY:CBIAGJZZVUQDOC-VOTSOKGWSA-N	C 13H 16	172.1	15.16	0
2-Pyridylamidoxime_RT2		6.095201		7.276101	5.657				6.276289			5.754381	7.518218					6.124955							2-Pyridylamidoxime_RT2	CASNO:1772-01-6	C 6H 7N 3O	137.1	10.01	0.75
Pelargonidin 3-rutinoside_RT2																7.168349						4.619421	4.609058		Pelargonidin 3-rutinoside_RT2	INCHIKEY:IFYOHQQBIKDHFT-XQUQIIAYSA-O	C 27H 31O 14	579.2	8.27	0.48
MLS002153279-01!												7.67445								7.649717			6.901767		MLS002153279-01!	INCHIKEY:XLONMAHQABGMDT-OSMRDGEFSA-N	C 26H 30ClN 3O 6	515.2	7.11	0.61
N-Acetyl-S-geranylgeranyl-L-cysteine_RT6			6.987496																	7.326858		6.9438			N-Acetyl-S-geranylgeranyl-L-cysteine_RT6	CASNO:139332-94-8	C 25H 41NO 3S	435.3	15.82	0.62
Venlafaxine_RT2	6.609478	6.474168	6.419222	5.780523			6.009368	6.74028	5.756158	6.824649	7.245582	6.654408		5.238179	6.242264		4.579561		6.556909						Venlafaxine_RT2	INCHIKEY:QYRYFNHXARDNFZ-UHFFFAOYSA-N	C 17H 28ClNO 2	313.2	5.84	0
Chlortoluron_RT12				5.119802				5.516983		5.538795	5.74222		6.585329	6.536256	6.382871		4.22224		8.200215	4.983189		5.156213			Chlortoluron_RT12	CASNO:15545-48-9	C 10H 13ClN 2O	212.1	20.8	0.06
Chloropanaxydiol_RT1	7.240683	7.600935	7.209752	6.936786	6.801678	6.998453	7.142133	7.305509	7.542346	7.380934	6.932734			4.87728	6.691656		7.068746	7.25059	7.449622	7.380312	7.432202		6.967686	6.877935	Chloropanaxydiol_RT1	HMDB:HMDB32676	C 17H 25ClO 3	312.1	15.75	0.19
NCGC00169698-03!3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione_RT2	5.53591		5.671206				5.137294	6.92397		5.657791	5.698632	5.634311		4.542063	4.637647	5.482175	6.12757	6.047125	4.548889	4.472733	5.888464	5.157907	5.749176	5.266266	NCGC00169698-03!3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione_RT2	INCHIKEY:XZLGWJORNHETKI-UHFFFAOYSA-N	C 20H 16O 5	336.1	15.64	0.08
Neobetanin_RT1								5.563593	5.312744	5.763979	6.088913		6.229806	4.57035	6.425313						5.843063	5.431962	4.891284	5.906784	Neobetanin_RT1	HMDB:HMDB29405	C 24H 24N 2O 13	548.1	1.36	0.07
o-O-glucuronide rosiglitazone	6.534326	6.340364	6.353223	6.724957	6.641718	6.585796	6.299099	6.508115	6.765175	7.017436	6.622699	6.869617	6.547113	6.56383	6.652658	5.921452	6.60824	6.786406	6.876167	6.791328	6.627807	6.826508	6.488164	6.659984	o-O-glucuronide rosiglitazone	HMDB:HMDB60857	C 24H 27N 3O 10S	549.1	0.95	0.25
Acetaldehyde butyl phenethyl acetal_RT2																								7.138027	Acetaldehyde butyl phenethyl acetal_RT2	HMDB:HMDB37820	C 14H 22O 2	222.2	0.98	0.47
MLS001047529-01!3-(diethylamino)propyl 2,2-diphenylacetate_RT1	7.035733	7.134378	7.471102	7.07151	7.057767	6.927145		6.459384	6.825657	5.583552	6.53429	6.043392	6.902893	6.891488	7.092703	6.639373	7.238859	7.192338	6.257586	6.383291	6.479242		6.672804	6.292038	MLS001047529-01!3-(diethylamino)propyl 2,2-diphenylacetate_RT1	INCHIKEY:KLGBXKGAWZWAIX-UHFFFAOYSA-N	C 21H 28ClNO 2	361.2	7.27	0.02
Phyllanthusol A_RT2	6.783	6.75708	6.656711	6.69646	7.246444	6.846087							6.31429	6.712312	7.138787	6.016465	5.455478	5.25117							Phyllanthusol A_RT2	HMDB:HMDB35942	C 35H 49NO 19	787.3	9.63	0
Monohydroxyperhexiline	7.032816		6.726644	5.725019	6.505251	6.250961	5.802751	4.892494	6.725985	5.521075		5.165506	7.030974	6.498682	6.050333	7.150947	7.139827	7.10652	6.628157	4.000293	5.715571		5.114479		Monohydroxyperhexiline	HMDB:HMDB61155	C 19H 35NO	293.3	10.77	0.05
lysoDGTS 16:2_RT2	5.893282		5.601568	6.168685	6.796836	5.97892		5.261522	5.999449	4.955224	6.286535	6.472539	7.063879	6.943511	7.405043		6.426119	5.734154	6.84571	4.024497	5.329336	6.041858	6.189034		lysoDGTS 16:2_RT2	INCHIKEY:SSFPULSRBNAVTR-OFXORYEXNA-N	C 26H 47NO 6	469.3	10.85	0.29
Paroxetine	6.437062	6.007384	6.993976	6.197617	7.115952	6.247057	6.744914	5.314272		6.625473	5.320848	5.927686	5.119111	5.590672	6.170532	6.767112	4.209613		5.490254					5.440204	Paroxetine	CASNO:61869-08-7	C 19H 20FNO 3	329.1	7.37	0.08
Phosphatidylethanolamine 16:0-20:4_RT2																			6.596973	6.9748					Phosphatidylethanolamine 16:0-20:4_RT2	INCHIKEY:ARFPLDYYIYCLNV-WRDNLCFKSA-N	C 41H 74NO 8P	739.5	15.56	0.04
(±)-Sulfobutanedioic acid	6.849947	7.549602	7.36832	7.686943	7.190853		7.116012	6.766809	5.305524			5.366219		6.987823	7.72027	7.596316	6.603644	6.795027	7.30571	6.863022	7.232002		7.248765	6.610119	(±)-Sulfobutanedioic acid	HMDB:HMDB40585	C 4H 6O 7S	198	16.51	0.21
Polyethylene, oxidized_RT2							5.863167			6.153792	5.610067	6.519107					5.101637		5.427387	5.681023	5.210371	6.034311	6.12218	6.611818	Polyethylene, oxidized_RT2	HMDB:HMDB32472	C 12H 20O 5	244.1	9.19	0
Geranyl acetone_RT8		7.971921					7.487614																		Geranyl acetone_RT8	INCHIKEY:HNZUNIKWNYHEJJ-FMIVXFBMSA-N	C 13H 22O	194.2	15.98	0.53
MLS000862196-01!BW 723C86_RT3					5.050121			7.231381		7.178082	7.252486	7.338157							7.212328	6.86237	7.759942	7.185826	7.451502	7.343726	MLS000862196-01!BW 723C86_RT3	INCHIKEY:PYJBJMIBANAOFJ-UHFFFAOYSA-N	C 16H 19ClN 2OS	322.1	11.15	0
MLS001056745-01!(+)-Catechin hydrate_RT3																				6.668409					MLS001056745-01!(+)-Catechin hydrate_RT3	INCHIKEY:OFUMQWOJBVNKLR-NQQJLSKUSA-N	C 15H 16O 7	308.1	6.54	0.47
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide	7.563887	6.980311	7.06279	6.941122	6.671745	6.417371							5.56444	5.872375	6.844183	6.750451	6.691787	5.790699							5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide	HMDB:HMDB59989	C 17H 20O 10	384.1	7.33	0
Methylthiomethyl 2-methylbutanethiolate_RT7	7.949357	8.268812			8.204572	7.71293		7.868804	7.937375				8.239809	7.616611	8.227597								8.018828		Methylthiomethyl 2-methylbutanethiolate_RT7	HMDB:HMDB31714	C 7H 14OS 2	178	18.94	0.1
16-heptadecynoic acid_RT6	6.554313		6.528382						7.327178								7.792789		8.04955			6.708197		6.443204	16-heptadecynoic acid_RT6	INCHIKEY:RNSFDLGSPZXGGP-UHFFFAOYSA-N	C 17H 30O 2	266.2	11.42	0.78
(-)-Isolonchocarpin							7.222809	6.31703		4.719552															(-)-Isolonchocarpin	INCHIKEY:GJRSGESHUAFWMY-UHFFFAOYSA-N	C 20H 18O 3	306.1	11.94	0.02
N-Hexadecanoyl-L-homoserine lactone_RT6												6.73234						7.442071		6.891861	6.74502				N-Hexadecanoyl-L-homoserine lactone_RT6	CASNO:87206-01-7	C 20H 37NO 3	339.3	12.99	0.44
Inosinic acid	5.898478	6.236824	6.181592	5.535865	5.559051		6.306375	6.449683	6.343572	6.449789	6.475272	6.36119	5.388048	5.470436	5.899056	5.5466	6.377161	6.035016	5.951303	6.108264	6.115976	6.392997	6.674152	6.448996	Inosinic acid	HMDB:HMDB00175	C 10H 13N 4O 8P	348	16.01	0
Psychosine sulfate_RT1																	6.86514	5.597573							Psychosine sulfate_RT1	HMDB:HMDB13046	C 24H 47NO 10S	541.3	11.03	0.18
Met-Met(O)_RT1			5.958817					5.488229		4.786877			6.148852	6.555593	7.21092		4.583103	5.873875	5.864794	5.714657	5.773237		4.889035	5.256371	Met-Met(O)_RT1	INCHIKEY:MIJNWWCLPRDMRM-UHFFFAOYSA-N	C 10H 20N 2O 4S 2	296.1	2.75	0
N1,N5,N10-Tris-trans-p-coumaroylspermine_RT2		7.480737	7.609647	7.193761	7.210064	7.276963	7.536903		7.520719	7.659552	7.314615	7.448016	6.647023	7.119665		7.407183			7.61427		7.437324	7.617218		7.486315	N1,N5,N10-Tris-trans-p-coumaroylspermine_RT2	HMDB:HMDB39962	C 37H 44N 4O 6	640.3	15.52	0.7
2-Hexylthiophene_RT2	7.434051	7.059218	7.196255	7.493381	7.487422	7.444735	7.532129	7.7058	7.604947	7.467284	7.488585	7.300849	7.442499		7.035684	7.314472	7.618588	7.502303	7.592369	7.621911	7.615461	7.514669	7.521832	7.480801	2-Hexylthiophene_RT2	HMDB:HMDB32329	C 10H 16S	168.1	20.77	0.01
NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid_RT4		6.394443	6.829568		6.559898								6.717001								6.159463	5.906409			NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid_RT4	INCHIKEY:ZIMOUPHGHTXJRD-UHFFFAOYSA-N	C 21H 39NO 7	417.3	10.51	0.41
Meconine_RT7					7.653601							7.163284													Meconine_RT7	HMDB:HMDB32652	C 10H 10O 4	194.1	9.55	0.53
20-carboxy-LTB4_RT2			6.60012							6.184819		5.032		8.70948			6.607846	7.417732		7.010934	6.263232	6.898523			20-carboxy-LTB4_RT2	INCHIKEY:SXWGPVJGNOLNHT-VFLUTPEKSA-N	C 20H 30O 6	366.2	7.31	0.68
Tetrahydroaldosterone-3-glucuronide			6.513877				6.347461	6.055191	5.010878	5.254302		5.883122	5.512671		4.919209	5.260939		6.746677	5.903125		6.352542	6.5092	6.277055	6.378113	Tetrahydroaldosterone-3-glucuronide	HMDB:HMDB10357	C 27H 40O 11	540.3	12.31	0.21
N-Hexadecanoyl-L-homoserine lactone_RT7	7.452185	7.309277	7.270395	7.174909	7.947991	7.403054		8.006399	7.006237	6.861494			6.94634	7.538411	7.106706	7.471938	7.795981		7.175272	7.294006	7.167121	7.016109	7.038201	6.977934	N-Hexadecanoyl-L-homoserine lactone_RT7	CASNO:87206-01-7	C 20H 37NO 3	339.3	13.19	0.35
2-Hexaprenyl-6-methoxy-1,4-benzoquinone							6.66472	6.933772		6.603371		4.567286	7.316934	5.522635			7.043754		5.094441	6.818455	6.541795		5.819573	6.614649	2-Hexaprenyl-6-methoxy-1,4-benzoquinone	HMDB:HMDB06818	C 37H 54O 3	546.4	15.12	0.4
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate_RT1				6.801907		6.865812	7.592741	7.520894	7.248773	7.192232	7.163273	6.052192	8.063764	7.781881	8.498258	6.787918	7.007767	7.273155	7.582421	7.269095	6.973886	7.161538	7.077793	7.129725	S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate_RT1	HMDB:HMDB37764	C 10H 18O 3S	218.1	2.5	0
Phakellistatin 13_RT2	5.140963	5.750314	5.999211	5.80915	5.687733	6.446446	6.022976	5.931024	6.433506				5.66555	5.989039	5.919672	7.218008	5.855288	5.831922	6.23543	6.265104	6.450568	5.827404	6.558708		Phakellistatin 13_RT2	INCHIKEY:GCYCNNNVEBIXIM-UTKHAESCSA-N	C 42H 54N 8O 8	798.4	10.05	0.03
Phosphatidylserine 18:0-18:2_RT2				4.856423			7.153156	7.310996	6.646823	6.954373		5.201739	5.061327	5.329362		6.163446			7.162327	7.408305	6.786506	7.713228	7.272983	7.211366	Phosphatidylserine 18:0-18:2_RT2	INCHIKEY:VMDCGUSYZOIAGZ-JSCMVKKRSA-N	C 42H 78NO 10P	787.5	16.53	0
euphodendroidin Q							6.33784	6.067365	6.324411	6.389625	5.946628	7.08615							5.224998	6.017854	5.925436	6.763663	6.081071	6.504317	euphodendroidin Q	INCHIKEY:VVIZBYAUHQFAHF-FVBJIZOZSA-N	C 45H 48N 2O 14	840.3	8.66	0
Ambutonium_RT4		5.536857	8.177366	7.970189	6.283355	6.25567	5.948959	5.44214	6.00073	6.157254	5.22631	5.904579	6.171823	5.999352	5.960436	6.154178		6.466772	6.12937	5.833369	6.128868		5.448467		Ambutonium_RT4	CASNO:115-51-5	C 20H 27N 2O	311.2	10.74	0.4
MLS002153950-01!Fluorocurarine chloride22273-09-2_RT3																	5.846379			7.174363		6.361233	6.503071		MLS002153950-01!Fluorocurarine chloride22273-09-2_RT3	INCHIKEY:CSLYOMBKQNZAED-JUBBDXOVSA-N	C 20H 23ClN 2O	342.1	12.74	0.29
(-)-1-Methylpropyl 1-propenyl disulfide_RT3						8.077117								7.80629											(-)-1-Methylpropyl 1-propenyl disulfide_RT3	HMDB:HMDB34426	C 7H 14S 2	162.1	13.78	0.54
L-carnityl-CoA	5.625912	5.255444	4.872709	6.142124			6.203653	4.48345	4.811518	6.572559	5.163426					5.418853	5.380813	4.398785		4.567638					L-carnityl-CoA	INCHIKEY:BBRISSLDTUHWKG-UHFFFAOYSA-K	C 28H 46N 8O 18P 3S	907.2	7.64	0.23
Deacetylnomilin_RT2							7.048079		7.194911	6.952343		6.923147												7.055132	Deacetylnomilin_RT2	HMDB:HMDB35684	C 26H 32O 8	472.2	8.34	0.09
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)_RT7																					6.772175				Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)_RT7	INCHIKEY:WINFSIMEBFWGGD-GCBQWBCUSA-N	C 29H 32O 17	652.2	20.55	0.47
MLS002153307-01!8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride53464-72-5_RT1			6.391056	6.449906											7.90881										MLS002153307-01!8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride53464-72-5_RT1	INCHIKEY:KFJZVXKPPQIYCG-UHFFFAOYSA-N	C 22H 38ClNO 5	431.2	7.32	0.53
Broussoflavonol D_RT1							6.121737	6.872224	5.640748	5.802781	6.132554	5.824563				5.702281	5.928107	5.567029	6.720624	6.689901	6.86802	6.502401	6.680468	5.030224	Broussoflavonol D_RT1	INCHIKEY:FAVGADQXPDBFQP-UHFFFAOYSA-N	C 30H 32O 7	504.2	6.83	0
Arachidonic acid biotinamide_RT3		6.891263			6.821764	7.088073		6.631674		6.007478			6.894692	7.137303	6.972566	7.185901	7.123009	7.201202	6.005381	5.10187	6.171175	6.603385	6.877103		Arachidonic acid biotinamide_RT3	INCHIKEY:RPYSWRMECJXHSJ-DOFZRALJSA-N	C 35H 58N 4O 3S	614.4	16.08	0.11
20S-Hydroxycholest-4-en-3,16-dione_RT1	7.123185													7.304676				7.212374							20S-Hydroxycholest-4-en-3,16-dione_RT1	INCHIKEY:NQUDYEUBQSNKOA-YYSUUBOSSA-N	C 27H 42O 3	414.3	9.33	0.65
Ricinoleic acid methyl ester_RT3	7.667655	7.617488	8.029824	9.35792					8.086689	7.47472	7.149114		7.982522	7.888907	8.070419	7.548938	8.062799		8.191901	7.72217	7.803898	7.916518		7.47965	Ricinoleic acid methyl ester_RT3	CASNO:141-24-2	C 19H 36O 3	312.3	10.55	0.73
Hydrojuglone glucoside_RT1								6.516201	6.089463		4.845009			5.429903	4.241455				6.40231	5.915019				5.279359	Hydrojuglone glucoside_RT1	HMDB:HMDB41191	C 16H 18O 8	338.1	5.48	0.13
Nb-Hexacosanoyltryptamine		6.641528	6.178394	6.35726	6.495327	7.088165	6.356795	6.177017	6.636427	6.550537	5.535218		6.082236		5.558071	6.731129		6.338041			6.802337	6.687647	6.694171	6.386788	Nb-Hexacosanoyltryptamine	HMDB:HMDB40821	C 36H 62N 2O	538.5	11.37	0.31
Delphinidin 3-(2-xylosylgalactoside)-5-(6-acetylglucoside)	7.325603	7.325277	7.319126	7.135607	7.057674	7.158145		7.474411		7.536575	7.040673	7.174625	6.970521	7.059546	7.230611	7.227952	7.318448	7.390664	7.456209	7.366746	7.491202	7.625993	7.514495		Delphinidin 3-(2-xylosylgalactoside)-5-(6-acetylglucoside)	INCHIKEY:BPKSCEYQFADAOR-SZDJCHFRSA-O	C 34H 41O 22	801.2	15.15	0.44
PE 21:0_RT2	7.183362																	5.764564							PE 21:0_RT2	INCHIKEY:CUNNELIRAMGTFL-FQKVKQEKNA-N	C 26H 52NO 8P	537.3	9.42	0.5
Phosphonic acid, (2-chloroethyl)-_RT2				5.118257			5.526857		5.404538	5.192321	6.106037	5.12473	5.438139	5.491265	5.299982				6.590971	6.005052	5.285254				Phosphonic acid, (2-chloroethyl)-_RT2	CASNO:16672-87-0	C 2H 6ClO 3P	144	2.79	0.01
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT3																	7.932654								D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT3	HMDB:HMDB38663	C 10H 19NO 7	265.1	10.73	0.47
3-hydroxyarachidonoylcarnitine_RT2								6.565529								5.620631		6.199475		6.055655	5.813026				3-hydroxyarachidonoylcarnitine_RT2	INCHIKEY:OWZBCUNEIOMYKW-SNPVRQPZSA-N	C 27H 45NO 5	463.3	14	0.34
3-maleylpyruvic acid	7.027019	6.783905	7.037889	6.881819	6.984184	6.668561							6.573014	6.900436	6.938344	6.640486	6.700923	6.724434							3-maleylpyruvic acid	INCHIKEY:AZCFLHZUFANAOR-UPHRSURJSA-N	C 7H 6O 6	186	0.94	0
Phthalic anhydride_RT8						9.597622	9.891665										9.882254						9.890308		Phthalic anhydride_RT8	CASNO:85-44-9	C 8H 4O 3	148	28.43	0.74
3'-Amino-3'-deoxythimidine_RT1	6.991562	6.583818	6.721991	6.98174	6.6255	6.838481	6.383945	6.8107	6.416508	6.213807	4.81398	6.689224	7.312791	6.950142	6.829587	6.779369	6.813711	6.777079	6.859462	6.482607	6.513723	6.32621	6.396348	5.995894	3'-Amino-3'-deoxythimidine_RT1	HMDB:HMDB60750	C 10H 15N 3O 4	241.1	9.91	0.06
Quinalphos_RT12			7.665233						7.688728														7.717759		Quinalphos_RT12	CASNO:13593-03-8	C 12H 15N 2O 3PS	298.1	28.97	0.66
Rotundine A_RT1	5.569651	5.448355	4.524883		6.310869	5.888004	6.130791	6.031523	6.637782	6.695738	7.390286	7.071222	5.088778	5.605494	5.724576	6.408658		6.237478	5.513534	5.963909		6.704811	7.81658	7.086334	Rotundine A_RT1	HMDB:HMDB35271	C 15H 21NO	231.2	13.69	0.02
lysoDGTS 17:3	6.719409	5.432731	6.941867		6.83535		5.143114		7.084172	6.710104	6.529901	7.171741	6.989283	6.993524	6.79078	6.659848	7.249014	6.634447	6.947986	6.787711	7.026511	6.769015	6.789981	5.065905	lysoDGTS 17:3	INCHIKEY:WMAOIIAQUDSZSQ-YHTMAJSVNA-N	C 27H 47NO 6	481.3	11.06	0.19
Kuwanon Q_RT1			4.914352				6.562919	4.833527	6.457828		6.495746	4.942659	5.017633						6.262465	4.222917		6.355481	4.601247		Kuwanon Q_RT1	HMDB:HMDB30113	C 40H 38O 9	662.3	9.34	0.16
3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-ol_RT12							8.758703		8.67199	8.828499				9.022804									8.790074	8.738247	3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-ol_RT12	HMDB:HMDB40217	C 14H 20O 2	220.1	26.39	0.4
FA 16:3_RT5		7.805958	8.393428							8.156867		7.465301													FA 16:3_RT5	INCHIKEY:HECRUYRQDPYOGL-CQXHLCGLSA-N	C 16H 26O 2	250.2	16.16	0.07
NCGC00169759-02![(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate_RT4															7.38347										NCGC00169759-02![(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate_RT4	INCHIKEY:JFLAOPHOUGDFGC-ILADGKKJSA-N	C 28H 24O 15	600.1	13.66	0.47
Allyl benzoate_RT9																8.958879									Allyl benzoate_RT9	HMDB:HMDB40592	C 10H 10O 2	162.1	27.35	0.47
_130133_RT3			7.591996	7.260583	5.044347	7.045464			5.029772	6.692897		6.400614	5.358675			7.535768			6.969449	7.19635	7.006376	7.540865	7.048332	6.967871	_130133_RT3	INCHIKEY:JYCYCQGMUFHEDI-WDQMFPLDSA-N	C 14H 24O 4	256.2	16.24	0.08
Hongguanggenin	7.339191	7.10073	7.340231		7.695894				6.080343						6.514573	7.60709			4.568232	5.9106					Hongguanggenin	INCHIKEY:VBBBEPSYZZJGLL-XIKZFJPTSA-N	C 28H 48O 5	464.4	15.74	0.13
Didansyl-1,4-diaminobutane_RT3							4.68708	6.660557												5.176229					Didansyl-1,4-diaminobutane_RT3	CASNO:13285-10-4	C 28H 34N 4O 4S 2	554.2	14.97	0.32
Telaprevir_RT2	4.350807	6.068576	6.607838		5.801727	5.224278							6.31092		7.094643	5.458112									Telaprevir_RT2	HMDB:HMDB15616	C 36H 53N 7O 6	679.4	12.94	0.06
Cadabicine_RT2			7.662585				7.450285		7.273361	7.139654	7.184484	7.284532		7.426628			6.901506	7.260418			7.518263	6.957915	7.193159	7.011147	Cadabicine_RT2	HMDB:HMDB33451	C 25H 29N 3O 4	435.2	6.68	0.71
2-Phenylethyl pentanoate_RT1										7.014709		7.166109								7.88059					2-Phenylethyl pentanoate_RT1	HMDB:HMDB35016	C 13H 18O 2	206.1	7.3	0.41
PI-Cer(d18:0/18:0)_RT5	4.350199	4.816315		4.83959									6.120979	6.355757	5.932637										PI-Cer(d18:0/18:0)_RT5	INCHIKEY:JHXKGBXSGFIMDN-XIIVOKLKSA-N	C 42H 84NO 11P	809.6	18.64	0
His-Cys_RT4	5.162779	4.799643					6.804624	6.777628	6.534365	6.486251	6.989467	6.951295		4.812239	6.057135		4.552763		6.584511	6.449441	6.703134	6.731758	6.737622	6.473279	His-Cys_RT4	INCHIKEY:MAJYPBAJPNUFPV-UHFFFAOYSA-N	C 9H 14N 4O 3S	258.1	7.23	0
Isobavachromene_RT2							7.05712	7.087377	6.619808	7.051409		6.977983							7.024825		6.682859	7.171675	6.932892	6.707162	Isobavachromene_RT2	INCHIKEY:IQHPDUUSMBMDGN-WEVVVXLNSA-N	C 20H 18O 4	322.1	11.53	0
11-bromo-undecanoic acid							5.098771	5.740312									5.710697		6.692538	3.956282		5.910688	5.811616		11-bromo-undecanoic acid	INCHIKEY:IUDGNRWYNOEIKF-UHFFFAOYSA-N	C 11H 21BrO 2	264.1	6.55	0.28
Dihydroamorphigenin_RT2																6.54728									Dihydroamorphigenin_RT2	INCHIKEY:UXVPFQNHKHDTRK-UHFFFAOYSA-N	C 23H 24O 7	412.2	13.31	0.47
16-methyl-9Z,12Z-heptadecadienoic acid_RT1	5.53557	5.368837	5.573193		6.358676	6.060409									6.214303	6.339891									16-methyl-9Z,12Z-heptadecadienoic acid_RT1	INCHIKEY:KKJAXBPWKAUMLB-IVCPHRBRSA-N	C 18H 32O 2	280.2	8.39	0.27
Biocytin_RT1	5.815073	5.300665	7.223906	6.030561	6.70849	5.516523	6.15694	8.151955	7.032135	8.473363	6.328887		7.074917		7.083323	6.625211		6.946541	7.838037	6.979538	7.885358	8.191191	7.407821		Biocytin_RT1	CASNO:576-19-2	C 16H 28N 4O 4S	372.2	6.83	0.73
DG 27:2			6.208908	4.828066	5.323383	5.709842								4.216002	6.282654		6.055803	6.43905							DG 27:2	INCHIKEY:UNIACQWRIYGXHV-KQYDQHMUNA-N	C 30H 54O 5	494.4	12.09	0.13
Zopiclone_RT9														7.846706											Zopiclone_RT9	CASNO:43200-80-2	C 17H 17ClN 6O 3	388.1	28.89	0.47
Chloropanaxydiol_RT2			7.302173									6.954729				7.477193	6.972999					6.780284			Chloropanaxydiol_RT2	HMDB:HMDB32676	C 17H 25ClO 3	312.1	15.79	0.3
Hexaacetylpyracanthoside_RT1														6.809972											Hexaacetylpyracanthoside_RT1	INCHIKEY:NJOSVEIEKGHQHF-SZNYORMKSA-N	C 33H 34O 17	702.2	10.49	0.47
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene	6.681763			6.662532	6.329975	6.368427	6.557251	6.188986	6.495184	6.471786	6.069854	6.014225	5.929548	6.499444	6.082574	6.54301		6.123979	6.794572	6.197754		6.413244	6.155476	6.203222	1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene	HMDB:HMDB39760	C 24H 34O 2	354.3	10.89	0.82
MLS000859987-01!(+/-)-threo-1-Phenyl-2-decanoylamino-3-morpholino-1-propanol hydrochloride_RT1								4.849326									6.376373								MLS000859987-01!(+/-)-threo-1-Phenyl-2-decanoylamino-3-morpholino-1-propanol hydrochloride_RT1	INCHIKEY:HVJHJOYQTSEKPK-ITOBZAKTSA-N	C 23H 39ClN 2O 3	426.3	8.66	0.49
Glycine, N-(2-furanylcarbonyl)-, methyl ester_RT1	6.904718	6.939555	7.227232	7.154346	6.064356	4.913583	7.471076	6.671656	6.465528	7.107618			8.902443	6.873487	8.32372	6.01606	7.729885	6.442597	6.628346	6.131198	5.956333		4.583739		Glycine, N-(2-furanylcarbonyl)-, methyl ester_RT1	CASNO:13290-00-1	C 8H 9NO 4	183.1	1.31	0
Calyxin D_RT4				7.399394					7.770095		7.405794			6.601762	6.854479		7.39744	6.601043	7.4396	7.7237			7.199955	7.049652	Calyxin D_RT4	INCHIKEY:IVPRDSPYDXWXMB-AUEBXSAWSA-N	C 35H 34O 8	582.2	9.42	0.81
Pro-Arg-Arg_RT2																	7.379611								Pro-Arg-Arg_RT2	INCHIKEY:LNLNHXIQPGKRJQ-UHFFFAOYSA-N	C 17H 33N 9O 4	427.3	10.48	0.47
Medicarpin 3-O-(6'-malonylglucoside)_RT3				8.157705																					Medicarpin 3-O-(6'-malonylglucoside)_RT3	HMDB:HMDB38776	C 25H 26O 12	518.1	4.18	0.47
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT2								7.158609																	2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT2	INCHIKEY:MMMJHIANFCEHGC-VKIHGLMJSA-N	C 21H 38O 13	498.2	8.94	0.47
Ethyl 1-(propylthio)propyl disulfide	6.985543	6.783302	6.925562	7.135132	6.915893	5.379453				5.952889				6.262131	7.079346	4.66074	6.464413	4.945868	6.789163		5.92729				Ethyl 1-(propylthio)propyl disulfide	HMDB:HMDB33048	C 8H 18S 3	210.1	7.07	0.02
Luteolin 4'-sulfate_RT1							5.897548	5.530931	5.647189	5.185562	6.556789	6.137899								6.193611	6.256314	6.33997	5.121448	6.138319	Luteolin 4'-sulfate_RT1	HMDB:HMDB38471	C 15H 10O 9S	366	3.07	0.01
Perilloside E_RT4							6.738244			6.823256	6.864016	7.090735			4.538384	5.41367	5.071091	5.275764					7.005144		Perilloside E_RT4	HMDB:HMDB41115	C 17H 22O 9	370.1	12.4	0.01
PA 39:9_RT1	6.016811	6.336718	6.653435		6.441693								6.600639	6.723348	6.735166	6.364725	6.620894	6.174805							PA 39:9_RT1	INCHIKEY:DAQOUJFAMFYAAZ-CRNAEWBBNA-N	C 42H 65O 8P	728.4	11.69	0
MLS001148658-01!_RT2	7.225458	6.895844		6.937677						6.727849		6.531908	6.598403							6.708962		7.802059			MLS001148658-01!_RT2	INCHIKEY:QDWJJTJNXAKQKD-UHFFFAOYSA-N	C 20H 32ClNO	337.2	10.17	0.63
PS(20:2(11Z,14Z)/0:0)_RT3									6.590915																PS(20:2(11Z,14Z)/0:0)_RT3	INCHIKEY:ZLBMVWNMXQYAGW-POMKQTDJSA-N	C 26H 48NO 9P	549.3	14.68	0.47
3-Amino-2-oxazolidinone, 2-nitrobenzaldehyde derivative_RT2										7.153793														7.04343	3-Amino-2-oxazolidinone, 2-nitrobenzaldehyde derivative_RT2	CASNO:19687-73-1	C 10H 9N 3O 4	235.1	7.11	0.55
PG(15:0/20:4(5Z,8Z,11Z,14Z))_RT1			6.177832	5.147804	6.246137	4.888784							6.896964	7.067038		6.662866	6.016028	6.726637		3.995545	4.997981				PG(15:0/20:4(5Z,8Z,11Z,14Z))_RT1	INCHIKEY:KJZNRMPZPGVRPX-BEHVNCKSSA-N	C 41H 73O 10P	756.5	14.26	0.01
LIPC 18:0;3					5.029631		7.045859	6.789768	7.177503	5.981127				6.05966	5.693066	6.06008	4.648108			3.949783		6.570593	6.41033		LIPC 18:0;3	INCHIKEY:MUYGZURVDKYZNE-VFHAAZHYSA-N	C 24H 50NO 11P	559.3	12.99	0.02
z-Clausenamide_RT2			7.188852	7.432814	7.388651		6.947358					6.814161	7.15277	7.377176	7.295883	7.020887	7.41652	7.351412	6.957088		6.993999	6.592871		7.259017	z-Clausenamide_RT2	HMDB:HMDB38621	C 18H 17NO 2	279.1	11.16	0.15
MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine_RT1	8.19441	8.489027		8.521588		7.395935							7.488366	8.172417							8.406714				MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine_RT1	INCHIKEY:FVWANTDQRFSCAL-UHFFFAOYSA-N	C 15H 13N 3	235.1	1.07	0.29
Fesoterodine_RT1								6.852003		6.93898		6.690977		7.067947			6.605262			6.664752					Fesoterodine_RT1	HMDB:HMDB15648	C 26H 37NO 3	411.3	10.93	0.58
MLS000728518-01!Cepharanthine_RT4					9.563107													9.636084	6.664115						MLS000728518-01!Cepharanthine_RT4	INCHIKEY:YVPXVXANRNDGTA-WDYNHAJCSA-N	C 37H 38N 2O 6	606.3	17.27	0.58
13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid_RT4	4.899883		4.810105	6.274769	5.26901	6.049168	5.901652	6.810622	7.337835	5.101095					4.241549	5.609242	5.017375	5.858078	5.785418	5.871534		6.578464	5.589554	6.11188	13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid_RT4	INCHIKEY:VFSWPXFUIZSPGW-CCEZHUSRSA-N	C 19H 34O 5	342.2	20.86	0
MLS001401411-01!Ifenprodil_RT3							6.241195	6.72473	6.57582	6.424408	6.815058	6.768748							6.321799	5.935406	6.278498	6.285325	6.092244	6.125348	MLS001401411-01!Ifenprodil_RT3	INCHIKEY:NZPCOCBMEYADME-UHFFFAOYSA-N	C 25H 35NO 9	493.2	20.77	0
NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid_RT1	6.333143	6.296124		6.65185	6.398996	6.377954	6.220198		6.141285	6.407007	6.021482	6.002949	6.463299		6.564786	6.103887	6.389401	6.531238			6.424052	6.162802	6.479563		NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid_RT1	INCHIKEY:MWZPHNZNPKKSEI-UHFFFAOYSA-N	C 29H 53NO 9	559.4	9.34	0.58
C17-Sphinganine_RT2	6.907509	7.197837	7.031648	6.759017	5.250824	5.502589	6.893524		6.912627		6.81493				6.961666	5.172178	6.900769	6.90127	7.04382	7.108623	6.702163	7.017509		6.984158	C17-Sphinganine_RT2	INCHIKEY:KFQUQCFJDMSIJF-UHFFFAOYSA-N	C 17H 37NO 2	287.3	17.31	0.42
MLS002154065-01!Thonzonium bromide553-08-2_RT3							6.679004								6.817991			7.092221					6.810252		MLS002154065-01!Thonzonium bromide553-08-2_RT3	INCHIKEY:WBWDWFZTSDZAIG-UHFFFAOYSA-M	C 32H 55BrN 4O	590.4	11.59	0.73
Pentadecanoylglycine_RT2	6.902232	6.96653	7.024091	6.337237	6.10275	7.025476		5.764868	5.015062	5.355322				6.095653		6.582535	8.130008	6.724471	5.565476	7.900796					Pentadecanoylglycine_RT2	HMDB:HMDB13300	C 17H 33NO 3	299.2	10.39	0.01
PE(16:0/18:3(6Z,9Z,12Z))_RT1																			7.276852						PE(16:0/18:3(6Z,9Z,12Z))_RT1	HMDB:HMDB08929	C 39H 72NO 8P	713.5	11.14	0.47
PC(O-16:1(9Z)/0:0)	5.772718	5.900548	6.539215	5.993105	6.689273	6.844385								6.327856	6.11444		6.284468	5.997651	5.319645	4.394755					PC(O-16:1(9Z)/0:0)	INCHIKEY:PLQWZMJRHVARFU-AGXIJRPPSA-N	C 24H 50NO 6P	479.3	14.24	0
Tetradecan-3-one_RT1		7.774667	7.846076	7.859876		7.673881		7.929037		7.979431	7.542643	7.605718	7.525531	7.848107	7.959303	7.777761	8.01491	8.008365		8.13098		8.158806	8.045387		Tetradecan-3-one_RT1	INCHIKEY:OCHYRSKMMMYUMI-UHFFFAOYSA-N	C 14H 28O	212.2	2.1	0.76
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol	7.201799	6.892848	6.662404	7.146703	7.268972	6.913493			6.190014	6.376188				6.614625	6.730653	7.025991	7.137185	6.754487		6.077559					4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol	HMDB:HMDB34453	C 12H 10OS 2	234	1.86	0
2,4-Undecadienal_RT5	8.318378																								2,4-Undecadienal_RT5	HMDB:HMDB31359	C 11H 18O	166.1	21.74	0.47
MLS002172490-01!Ro 8-4304_RT3										7.223979															MLS002172490-01!Ro 8-4304_RT3	INCHIKEY:NYFXHCMXYODFLP-UHFFFAOYSA-N	C 21H 24ClFN 2O 3	406.1	11.95	0.47
MLS000859910-01!_RT3														6.407187	6.709486			7.47268							MLS000859910-01!_RT3	INCHIKEY:FHIKZROVIDCMJA-UHFFFAOYSA-N	C 23H 32ClNO 2	389.2	15.69	0.41
Methyl 2-furoate_RT2						6.812247	8.18341	7.875773			6.680891	7.405398		6.446102		8.516233									Methyl 2-furoate_RT2	HMDB:HMDB29750	C 6H 6O 3	126	2.11	0.26
Tricetin 6-C-glucoside-8-C-arabinoside			6.900324		7.267438	5.585482							5.528886		7.010255	5.147556	5.437974	5.293994							Tricetin 6-C-glucoside-8-C-arabinoside	INCHIKEY:WNQIHQHYQRFXDF-RGXHRESKSA-N	C 26H 28O 16	596.1	5.86	0.36
Symmetric dimethylarginine_RT1											8.418284														Symmetric dimethylarginine_RT1	HMDB:HMDB03334	C 8H 18N 4O 2	202.1	2.37	0.47
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid													6.530934							4.728611					(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid	HMDB:HMDB35225	C 32H 48O 6	528.3	15.13	0.49
PA 25:1				7.24067			7.540939	7.77021	7.619186		7.709919	7.579226	7.175916	7.142128	7.972538		7.466014	7.101668	6.700642	7.529228	8.014303	7.149273	7.471621	5.456798	PA 25:1	INCHIKEY:WEHAZLDLEBVQOP-UGKXQNNGNA-N	C 28H 53O 8P	548.3	11.89	0.06
30:6(12Z,15Z,18Z,21Z,24Z,27Z)_RT1															7.296481										30:6(12Z,15Z,18Z,21Z,24Z,27Z)_RT1	INCHIKEY:BKFMERKCQDCYIE-KUBAVDMBSA-N	C 30H 48O 2	440.4	11.67	0.47
N-(3S-hydroxy-butanoyl)-homoserine lactone_RT10	8.733002	8.709512	8.882004	8.912943	8.87731	8.676054	8.69944	8.692654	8.639839	8.813034	8.716738	8.690932	9.228084	9.228568	8.979158	8.607667	8.693818	8.68374	9.022388	9.100102	8.956503	8.776118	8.883536	8.657537	N-(3S-hydroxy-butanoyl)-homoserine lactone_RT10	INCHIKEY:FIXDIFPJOFIIEC-ZBHICJROSA-N	C 8H 13NO 4	187.1	19.73	0
1alpha-hydroxy-18-(5-hydroxy-5-methylhexyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(5-hydroxy-5-methylhexyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT1	7.41315	6.669095	7.372579	7.449168	7.599784	7.55221	7.519054	7.329658	7.257208		4.840648	7.430646	6.917184	7.420806	7.196701	7.293849	7.352493		7.717761	7.423093	7.349735		7.170677	7.543749	1alpha-hydroxy-18-(5-hydroxy-5-methylhexyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(5-hydroxy-5-methylhexyloxy)-23,24,25,26,27-pentanorcholecalciferol_RT1	INCHIKEY:JBRAFUPBKAAICS-LTNBWTJJSA-N	C 29H 48O 4	460.4	11.26	0.27
5-Aminopentanamide_RT6					8.51048										8.432903		8.527264								5-Aminopentanamide_RT6	HMDB:HMDB12176	C 5H 12N 2O	116.1	8.49	0.66
Quazepam	6.814633	5.893342	7.009776	5.913699	6.164105	5.947659	6.096214	6.165205	6.059679	6.056446		5.585059					5.337382			5.645624	5.369334		6.087541	5.621483	Quazepam	HMDB:HMDB15528	C 17H 11ClF 4N 2S	386	1.07	0
Cycloaspeptide H_130057_RT3														6.582644					7.481231	7.43753					Cycloaspeptide H_130057_RT3	INCHIKEY:CEQGGZQHZPZNPF-QIOUBPJRSA-N	C 37H 45N 5O 7	671.3	10.53	0.01
fuzhuanin B_RT2	6.34761	6.092279	6.401164	6.528196	7.453005	5.159101	7.811671	7.989917	7.718351	7.969803	7.867256	7.507715	5.683578	6.411397	6.846923	5.33644	6.388383	6.454671	8.055923	7.407683	7.278277	7.588975	7.604311	7.610983	fuzhuanin B_RT2	INCHIKEY:NSSZSHIFBOBUKY-WXHSDQCUSA-N	C 13H 14O 6	266.1	6.48	0
N-cis-Hexadec-9-enoyl-L-homoserine lactone_RT4	8.177426	6.7489	6.892791	7.900947	8.681352	6.531645	6.328592	6.516473	6.617297	7.328781	5.651016	6.991208	6.487828	7.655546	8.165565	7.167519	7.838783	8.458276	7.968529	6.064594	7.635499	7.451119	6.302821	7.132224	N-cis-Hexadec-9-enoyl-L-homoserine lactone_RT4	CASNO:479050-94-7	C 20H 35NO 3	337.3	10.74	0.44
Crustecdysone_RT2		5.123313						6.91551					6.445979		6.571988	5.203791									Crustecdysone_RT2	HMDB:HMDB30180	C 27H 44O 7	480.3	11.77	0.17
1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorcholecalciferol_RT3	5.807002	5.482562					7.228314	7.38719	7.34658	6.983433	5.025206	6.334843						5.282131	6.916761	6.829857	7.003863	7.12648	6.867995	5.836403	1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorcholecalciferol_RT3	INCHIKEY:IRUYUHAKUCMYEC-COOBJOAZSA-N	C 25H 40O 4S	436.3	16.29	0
Sorbitan laurate_RT5			7.916817															8.009623	6.594832	6.899336					Sorbitan laurate_RT5	HMDB:HMDB29885	C 18H 34O 6	346.2	11.8	0.59
NCGC00380116-01!2-hexyl-3-hydroxypentanedioic acid	5.167062		5.25289		5.324274		6.8686	6.713202	6.708598	6.861291	5.028277	6.685568				5.693262			6.673649	7.750865	6.589694	6.870767	6.743574	6.570334	NCGC00380116-01!2-hexyl-3-hydroxypentanedioic acid	INCHIKEY:MFSMRLNNRGLWQD-UHFFFAOYSA-N	C 11H 20O 5	232.1	15.75	0
2,5-Dimethoxy-5'-fluoro-2'-hydroxychalcone_RT2	5.373136	5.564953	6.787089	5.935414	6.629833	5.612367	7.092158	7.059741	7.145089	7.386363	6.897977	7.030237	6.521454	4.848762	6.503759	5.382469	5.280401	5.713372	7.399323	7.492039	7.022202	6.731696	7.109724	7.342068	2,5-Dimethoxy-5'-fluoro-2'-hydroxychalcone_RT2	CASNO:1228592-82-2	C 17H 15FO 4	302.1	6.18	0
MLS001076508-01!	5.841145	5.694062	6.572558	6.07107	5.853003	4.93543									4.603031										MLS001076508-01!	INCHIKEY:CUXQPMGPJPHNFO-UHFFFAOYSA-N	C 22H 27ClF 3N 3OS	473.2	6.78	0
Pirimiphos methyl_RT2	5.534932				6.072421		6.353225	6.99703	6.542681	6.951801	7.456244	7.432273				6.217628	6.7691	6.038213	5.782727	6.48416	6.36413	7.12534	7.951251	7.40896	Pirimiphos methyl_RT2	CASNO:29232-93-7	C 11H 20N 3O 3PS	305.1	15.93	0
Ginsenoyne C_RT6								8.44264		8.466536			6.892207	7.313667				7.322516		7.874831	8.578061	8.489761			Ginsenoyne C_RT6	INCHIKEY:WNVDKDQMWFSCPI-UHFFFAOYSA-N	C 17H 24O 3	276.2	14.3	0.69
alpha-Zearalenol_RT3	5.558385	5.317926	5.130518	4.893108	5.632412				5.155784				5.627241	8.132016	5.867011	5.309382	6.13943	6.036457	4.993707			4.849185			alpha-Zearalenol_RT3	HMDB:HMDB41824	C 18H 24O 5	320.2	7.51	0.01
9,10,13-Trihydroxystearic acid_RT4							6.058017	8.475451	5.951152	6.275696		4.614314					4.785928		5.398962	6.355674	5.499579	5.83658	5.932154	5.133803	9,10,13-Trihydroxystearic acid_RT4	HMDB:HMDB30935	C 18H 36O 5	332.3	17.52	0
Phe-Asp-Arg	5.196485	5.071793		6.153012	6.26263	5.809939	5.511564		4.861706		4.820181		6.212304	6.612584	6.89526	5.283332	5.975162	6.505299		4.31515	6.337951				Phe-Asp-Arg	INCHIKEY:XMPUYNHKEPFERE-UHFFFAOYSA-N	C 19H 28N 6O 6	436.2	6.56	0
Riesling acetal_RT3	8.647924	7.55833	7.230312	7.051908	7.08927	7.049826	7.695565		7.710254	8.075534	5.367043		7.537591	5.975954	6.878289	6.272235	7.099239	7.691477	7.067554	7.929734	7.688097		7.59944	7.492256	Riesling acetal_RT3	HMDB:HMDB37562	C 13H 22O 3	226.2	10.87	0.68
4'-Methyl-(-)-epigallocatechin 7-glucuronide				5.93649	6.704031																				4'-Methyl-(-)-epigallocatechin 7-glucuronide	HMDB:HMDB41676	C 22H 24O 13	496.1	1.12	0.11
3-(4-Methyl-3-pentenyl)thiophene_RT6	7.88068	8.105405	7.899444		8.090661	7.857649	8.190808	7.779019	7.676079	8.135337	7.50983	7.376386	8.458844	8.157103	8.367354	7.86818	7.961495	7.958069	8.208354			8.244097	8.186588	7.503773	3-(4-Methyl-3-pentenyl)thiophene_RT6	HMDB:HMDB38183	C 10H 14S	166.1	20.48	0.26
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide_RT2	6.773685	6.898827	7.369026	9.148063	6.679374	6.827965	6.704782	6.914745	6.609321	6.302166	6.445993	5.94956	7.028558	7.410121	7.173513		6.067922	7.267416	7.163697	6.825596	6.595816	5.981961	6.480303	5.557459	N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide_RT2	HMDB:HMDB32226	C 21H 25NO 5	371.2	5.6	0.11
NCGC00380272-01!5,8-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT4							5.587995	4.755726				5.997012								5.915882				5.311334	NCGC00380272-01!5,8-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT4	INCHIKEY:CZSKYBTXDJQXNC-ZFHPKIDKSA-N	C 16H 18O 11	386.1	4.06	0.68
Alpha-Pinene-oxide_RT2	9.052958																								Alpha-Pinene-oxide_RT2	HMDB:HMDB03667	C 10H 16O	152.1	3.57	0.47
Cer 25:2								6.777247	5.105181	5.843017	5.623647	5.828799							6.796056		6.547548	5.969117	5.880997	5.538248	Cer 25:2	INCHIKEY:QLRRKCLDMNYQBB-BVFQWTGZNA-N	C 25H 47NO 3	409.4	16.98	0.03
Sphingofungin E_RT7			7.54664			7.637046	7.085293				7.013035	6.55114				7.581276	7.438586	7.331005	7.859407	7.793341				6.947188	Sphingofungin E_RT7	INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N	C 21H 39NO 7	417.3	15.54	0.21
Cys-Cys_RT6																				7.120537					Cys-Cys_RT6	INCHIKEY:OABOXRPGTFRBFZ-UHFFFAOYSA-N	C 6H 12N 2O 3S 2	224	16.04	0.47
18-Carboxy dinor leukotriene B4_RT1	6.386533	6.201743	6.519851	6.365306	6.459888	6.284748			6.228545				6.732243	6.875431	6.733562	6.516253	6.756469	6.855268	4.851285		4.800757	5.030158	4.63517		18-Carboxy dinor leukotriene B4_RT1	CASNO:102674-12-4	C 18H 26O 6	338.2	7.32	0
N-palmitoyl glutamine_RT3	6.767575	7.082292		6.732404	6.672142	6.989789		5.809103		7.36321	5.760696	6.975787	5.61939	6.739388	7.158631					6.478043	6.824015	6.642584	5.209175		N-palmitoyl glutamine_RT3	INCHIKEY:KCXYSRAVPMMHKU-SFHVURJKSA-N	C 21H 40N 2O 4	384.3	15.74	0.07
MLS001142727-01!_RT3										6.714736	6.719075	6.522841												6.358437	MLS001142727-01!_RT3	INCHIKEY:OYWCMRLTNOLTBE-SLQAJWMNSA-N	C 29H 33N 5O 3	499.3	12.44	0
DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT4			4.469647	5.891754		5.210146	7.374296	7.210328	7.360553					6.995155				6.973397					8.181221		DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_RT4	INCHIKEY:SSTJYHLUKIAVGZ-IREUAWTKSA-N	C 40H 64O 5	624.5	11.58	0.09
Granisetron HCl_RT1	6.514634	6.58065	6.476411	6.572389	6.614127	5.168297							5.803319	6.63457	6.567139	6.387185	6.961726	6.607157	5.373811	6.167991	6.175416	5.067176	5.112327		Granisetron HCl_RT1	INCHIKEY:QYZRTBKYBJRGJB-UHFFFAOYSA-N	C 18H 25ClN 4O	348.2	10.84	0
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT7					6.976591								6.649949												1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT7	HMDB:HMDB59696	C 13H 18	174.1	8.33	0.54
4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one_RT7	8.133293				8.159756																				4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one_RT7	HMDB:HMDB32541	C 13H 20O	192.2	23.02	0.56
2-hydroxyethinylestradiol_RT3			7.356204				7.225853	7.494983	7.086969	7.366131	6.935626	7.002148	7.339449	7.371079		7.052094			7.665652	7.333912	6.719029	7.185168	7.505456	7.324802	2-hydroxyethinylestradiol_RT3	HMDB:HMDB61027	C 20H 24O 3	312.2	14.61	0.06
N-Tetradecanoyl-DL-homoserine lactone_RT8								7.492504	7.792307			7.812545							7.041435		8.063924	7.580977		7.205757	N-Tetradecanoyl-DL-homoserine lactone_RT8	CASNO:98206-80-5	C 18H 33NO 3	311.2	10.83	0.31
6'-Sialyllactose_RT3	4.90757	5.104228					7.622722	8.015862	7.758368	8.062644	8.236731	7.972187	6.5594		6.628257		6.427008	6.466438	7.868738	7.775826	7.761064	7.894789	7.927585	7.946406	6'-Sialyllactose_RT3	HMDB:HMDB06569	C 23H 39NO 19	633.2	12.37	0
Neobanone_RT4		6.491399			7.1917					6.609914									7.945633	6.653901					Neobanone_RT4	INCHIKEY:DGLSPEHHYIIOPE-UHFFFAOYSA-N	C 21H 18O 7	382.1	11.84	0.31
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene							5.370304	4.997349					7.051382	6.643537	6.853581					5.977193	4.594475				4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene	HMDB:HMDB60391	C 30H 29N 3O 7S	575.2	1.25	0
Pennogenin_RT2													6.924933												Pennogenin_RT2	INCHIKEY:SYYHBUHOUUETMI-WJOMMTHPSA-N	C 27H 42O 4	430.3	9.91	0.47
Trimebutine																	6.188163			7.044124		7.223247	7.221135		Trimebutine	CASNO:39133-31-8	C 22H 29NO 5	387.2	14.2	0.08
Febuxostat (Uloric)_RT1			4.515543		5.736897	5.179074	6.101935	5.992445	6.058862	6.352587	4.814176		6.893029	6.751484	7.133344	6.88037	6.740574	6.840752	7.347124	7.221774	6.915334	6.492434	6.334895	5.346665	Febuxostat (Uloric)_RT1	INCHIKEY:BQSJTQLCZDPROO-UHFFFAOYSA-N	C 16H 16N 2O 3S	316.1	1.3	0
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid_RT2														6.49625											3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid_RT2	HMDB:HMDB34516	C 31H 48O 4	484.4	12	0.47
GlcCer(d14:2(4E,6E)/20:0(2OH))_RT1	5.009779																							6.629266	GlcCer(d14:2(4E,6E)/20:0(2OH))_RT1	INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N	C 40H 75NO 9	713.5	12.9	0.49
PG(20:5(5Z,8Z,11Z,14Z,17Z)/21:0)		5.504161	5.677611	6.616186	7.782753		6.789293	6.50717	6.413696	5.654068						6.028124	5.508313	5.002861	7.73242	7.340396		7.283852	7.223258	6.557028	PG(20:5(5Z,8Z,11Z,14Z,17Z)/21:0)	INCHIKEY:UUHBBRSKBPLZTD-MBMVDLMUSA-N	C 47H 83O 10P	838.6	14.63	0.04
7-Methyloctyl octanoate_RT5						7.956455																			7-Methyloctyl octanoate_RT5	INCHIKEY:LSIDHXSWCFFFGE-UHFFFAOYSA-N	C 17H 34O 2	270.3	8.81	0.47
Gliovictin_120183_RT2	6.628181	6.670053	6.597685	6.093862	6.329939	6.202525	5.389872	6.239802	6.336763	4.729476	5.168958	5.167331		6.159883	6.651365	4.630575	6.04521	6.099721	6.095756	5.898371	5.031648				Gliovictin_120183_RT2	INCHIKEY:WXIJHVRXTHDGKV-HZPDHXFCSA-N	C 16H 22N 2O 3S 2	354.1	8.85	0.01
15-Lipoxygenase Inhibitor I_RT2	6.611873	7.000765	6.879831	7.0858	6.830437	6.815176	7.130703	6.825921	6.990374	6.525897	6.745378	6.714344	7.293698	6.969758	7.044819	6.814651	6.558869	6.688892	7.130675	7.05236		7.082385	6.815369	6.868107	15-Lipoxygenase Inhibitor I_RT2	CASNO:928853-86-5	C 16H 19N 5S	313.1	9.62	0.33
MLS000859992-01!R()-Apocodeine hydrochloride	4.634875			5.084153	6.899039	5.604841	6.331192	6.529421	5.499034				5.549731	4.984678		6.63859	6.850057	6.514701	7.329829	7.087416		5.879245	4.887072		MLS000859992-01!R()-Apocodeine hydrochloride	INCHIKEY:NIWCFXFECXNXGD-UQKRIMTDSA-N	C 18H 20ClNO 2	317.1	1.27	0.01
Phosphonic acid, (2-chloroethyl)-_RT7											8.589334			9.742363											Phosphonic acid, (2-chloroethyl)-_RT7	CASNO:16672-87-0	C 2H 6ClO 3P	144	15.05	0.5
Cedryl acetate_RT6											7.844021				7.360373										Cedryl acetate_RT6	HMDB:HMDB35910	C 17H 28O 2	264.2	14.79	0.53
PA(O-16:0/13:0)_RT2							6.388638	6.283494		6.000557		5.877728	5.588389						5.761766	5.505223		5.912455	5.893128	6.229517	PA(O-16:0/13:0)_RT2	INCHIKEY:VAPCDOPCGBLBLS-WJOKGBTCSA-N	C 32H 65O 7P	592.4	15.77	0.02
Fonofos_RT1	5.737895	5.740251		6.627459	6.802337	6.829103		7.564037		7.366461	7.392756	7.547242		7.022588	6.544837	6.678977				7.223619	7.389899	6.995877		7.386828	Fonofos_RT1	CASNO:944-22-9	C 10H 15OPS 2	246	1.27	0.22
Phosphoramidon_RT3							6.39782	6.390782	6.367011			6.772861							6.592258	6.180492				6.218886	Phosphoramidon_RT3	CASNO:36357-77-4	C 23H 34N 3O 10P	543.2	10.13	0.09
Lys-Leu_RT2	6.749362	6.539568	6.393739	6.567384	6.790961	6.632604				5.967111				7.09711	6.950384	6.369627	7.097036	7.010725	6.142227	6.3126	5.789814	5.006188	4.627055		Lys-Leu_RT2	INCHIKEY:ATIPDCIQTUXABX-UHFFFAOYSA-N	C 12H 25N 3O 3	259.2	5.52	0
NCGC00160201-01!6-[1-(6,6-Dimethyl-3-oxo-bicyclo[3.1.0]hex-2-ylidene)-ethylamino]-chromen-2-one_RT4	6.980273		7.211626						6.94996	6.766474			6.92358	6.945622	7.010854	6.757098		7.005762	6.721507				6.54964		NCGC00160201-01!6-[1-(6,6-Dimethyl-3-oxo-bicyclo[3.1.0]hex-2-ylidene)-ethylamino]-chromen-2-one_RT4	INCHIKEY:PNUQCGVJIJFTAX-SWAWKDMHSA-N	C 19H 19NO 3	309.1	9.8	0.13
N-Demethyl erythromycin_RT2		4.754621	5.102832		4.757316	5.415119									6.384474	5.955946	5.787074	5.844022				4.278049			N-Demethyl erythromycin_RT2	CASNO:992-62-1	C 36H 65NO 13	719.4	13.31	0.02
Pentylbenzene_RT10											7.976234		7.924912							8.409783					Pentylbenzene_RT10	HMDB:HMDB59834	C 11H 16	148.1	23.98	0.61
14R-hydroxy-11Z-eicosenoic acid_RT4			5.72798					6.720347	6.499451	5.459847						5.55416			7.004722	6.921349		6.921238	6.889978	6.852811	14R-hydroxy-11Z-eicosenoic acid_RT4	INCHIKEY:OONXYOAWMIVMCI-KWRJMZDGSA-N	C 20H 38O 3	326.3	13.07	0
Famprofazone_RT2	6.776763	6.726835			7.080561	6.770455										7.045019									Famprofazone_RT2	HMDB:HMDB41891	C 24H 31N 3O	377.2	8.52	0.2
MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide_RT2			6.802648			6.652141	6.789277				6.751797		5.076224	6.523482	6.575633										MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide_RT2	INCHIKEY:TYNBQERPUSLOCV-BUSXIPJBSA-N	C 19H 14F 2N 2O 4	372.1	16.14	0.57
2-ene-Valproic acid_RT2				9.417064																					2-ene-Valproic acid_RT2	HMDB:HMDB13902	C 8H 14O 2	142.1	3	0.47
(-)-Epigallocatechin 7-glucuronide_RT2	6.616039	6.629659	6.830573	6.830169	6.743578	6.692835							6.428755	6.275989	7.037975	5.690541	6.510858	6.052038				4.732061			(-)-Epigallocatechin 7-glucuronide_RT2	HMDB:HMDB41640	C 21H 22O 13	482.1	6.72	0
5'-Fluoro-2'-hydroxy-4-methylchalcone_RT1	7.739307	7.68511	7.041077		6.636127												6.263009								5'-Fluoro-2'-hydroxy-4-methylchalcone_RT1	CASNO:498535-04-9	C 16H 13FO 2	256.1	7.71	0
Galactonic acid_RT2				5.151163													7.543186		7.986109	6.378993				5.578018	Galactonic acid_RT2	CASNO:13382-27-9	C 6H 12O 7	196.1	10.9	0.22
Anhydrorhodovibrin_RT1					5.054081		5.801174	6.554185	5.760652	6.064631		6.688478							6.97726	7.180274	7.243632	7.375331	7.675162	7.502345	Anhydrorhodovibrin_RT1	INCHIKEY:OCDSWQXGIQUZCF-AGVJHCIFSA-N	C 41H 58O	566.4	13.87	0
Isosyringinoside_RT2					5.484425		5.122932	6.38727	5.986881	6.479182	6.441242	6.630934		4.59777					6.467941	6.186474	6.487594	5.329817		5.027622	Isosyringinoside_RT2	HMDB:HMDB40814	C 23H 34O 14	534.2	9.43	0
Suxibuzone_RT6		4.746873					6.940711	6.818346	6.807596			6.895671				6.320125	6.212616	5.01034	6.525089	6.401015			6.927934	6.805682	Suxibuzone_RT6	HMDB:HMDB42019	C 24H 26N 2O 6	438.2	13.35	0.03
12-Oxo-c-LTB3	6.341847		6.689604			7.141877				6.342749		4.959631		6.966483	5.46165	7.070427	7.108944	7.040199			4.772825				12-Oxo-c-LTB3	HMDB:HMDB60154	C 30H 47N 3O 10S	641.3	9	0.04
Lymecycline_RT1			6.695938	6.795166	7.054308		7.360648		7.448534				6.779124				6.108819	6.547736	7.713953						Lymecycline_RT1	HMDB:HMDB14401	C 29H 38N 4O 10	602.3	10.24	0.46
Biotripyrrin-a_RT7							6.264843	8.019237	6.468591	6.339117	7.049984	6.518072							6.458901	8.216431	6.425315	5.988882	6.039774	5.579402	Biotripyrrin-a_RT7	HMDB:HMDB03323	C 25H 27N 3O 6	465.2	20.78	0
Captopril-cysteine disulfide_RT9							7.385613	7.197966	5.311874	6.483347	7.152071	6.885246					7.001444		7.667283	7.073824	6.539533		6.510441	6.896236	Captopril-cysteine disulfide_RT9	HMDB:HMDB60562	C 12H 20N 2O 5S 2	336.1	10.68	0.01
4alpha-carboxy-4beta-methyl-zymosterol_RT1	5.227459		6.094451						5.122904				6.296383	6.200993	6.135598	6.219397	6.36827	6.729907							4alpha-carboxy-4beta-methyl-zymosterol_RT1	INCHIKEY:MYWAIWDQTCHPTH-TWCHZXKZSA-N	C 29H 46O 3	442.3	11.57	0
Isolinderanolide_RT5					6.760983				7.504783																Isolinderanolide_RT5	HMDB:HMDB38105	C 21H 36O 3	336.3	13.19	0.51
Zapotidine_RT1		7.598861	8.260484	8.151028	8.072937	7.991957	8.363061	8.725585	8.335001	8.706866	8.711627	8.55983	8.922825	8.684537	8.63902	8.320466	8.75108	8.59831	8.64915	8.683847	8.874883	8.757622	9.04986	9.051693	Zapotidine_RT1	HMDB:HMDB30383	C 7H 9N 3S	167.1	1.39	0
Abamectin_RT1	6.437295		6.998569		7.048336	6.32257				5.782094		5.550672							4.185534	5.994907	7.051662	5.400807	5.851542		Abamectin_RT1	CASNO:71751-41-2	C 48H 72O 14	872.5	12.61	0.14
Citronellic acid_RT7				9.073841																					Citronellic acid_RT7	HMDB:HMDB35837	C 10H 18O 2	170.1	12.77	0.47
Delta(1)-progesterone_RT3	6.397137	6.368916	6.462332	4.859581	5.753169	5.610541	5.978625	7.768206	6.654931	6.46854	6.617068	6.426421		6.460999	6.352942		6.812882	6.784229	6.748614		7.009504	6.447118	6.507159	6.757344	Delta(1)-progesterone_RT3	INCHIKEY:QIEPWCSVQYUPIY-LEKSSAKUSA-N	C 21H 28O 2	312.2	15.37	0.55
Hesperetin 5,7-O-diglucuronide_RT3	8.667287		8.909007	8.659942	8.864307	8.597151	9.10391	9.14365	8.988398	9.22394	8.831077	9.067141	8.842256	8.690731	8.256218		8.145823	8.833537	9.050272	9.079494	9.120242	9.053263	9.040397	9.120461	Hesperetin 5,7-O-diglucuronide_RT3	HMDB:HMDB41744	C 28H 30O 18	654.1	14.7	0.02
Emedastine_RT1	7.521771	7.525059	7.365066	7.643014	7.306555	7.44836	7.650326	7.633614	7.70894	8.643341	8.187771	8.343938	6.39272	6.501627		7.774441	7.634249	7.327318	7.275493	7.473924	7.692993	7.646174	7.484084	8.351588	Emedastine_RT1	HMDB:HMDB15216	C 17H 26N 4O	302.2	10.73	0
8-Hydroxyguanosine							6.661243	6.869981	6.877824	6.948781									6.857522		6.690809	6.784829		7.14531	8-Hydroxyguanosine	CASNO:3868-31-3	C 10H 13N 5O 6	299.1	13.85	0.06
Harpagoside_RT3		6.736786	6.904635			6.704042	7.055008	6.797949	7.132782	6.97743	6.883066	6.548885	7.165658	7.235616	6.633258	6.869873		6.803466				5.417989	5.536441	5.568913	Harpagoside_RT3	INCHIKEY:KVRQGMOSZKPBNS-FMHLWDFHSA-N	C 24H 30O 11	494.2	7.79	0.01
Citronellic acid_RT3	8.998338					8.934028											9.211585	9.141101							Citronellic acid_RT3	HMDB:HMDB35837	C 10H 18O 2	170.1	3.6	0.09
MLS000859936-01!1-(1-Naphthyl)piperazine hydrochloride_RT6	6.579675	6.310748	6.141318	6.012096	5.754066	6.455721	6.662595				6.86614			5.723779	5.710635	5.982039	7.72146	6.436823	6.696801	7.879505	6.453057	6.725574	7.82116	6.490621	MLS000859936-01!1-(1-Naphthyl)piperazine hydrochloride_RT6	INCHIKEY:ZYVYPNZFOCZLEM-UHFFFAOYSA-N	C 14H 17ClN 2	248.1	20.8	0.1
Protorifamycin I_RT1	6.104113	6.153296	6.761093	6.330762	6.318648	6.537115								6.569895	6.801554		4.893556	6.036774							Protorifamycin I_RT1	INCHIKEY:DWSNNJANRGBGNU-WVBZPEKPSA-N	C 35H 45NO 10	639.3	6.31	0
lysoDGTS 26:4_RT4								6.560721		7.035878										6.503551	6.102971	5.28795	4.939305	6.213416	lysoDGTS 26:4_RT4	INCHIKEY:UMHLXMZHFZJZBP-LIJGZOPENA-N	C 36H 63NO 6	605.5	13.33	0.37
NCGC00385047-01![1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate_RT1	5.671095	6.068718	5.690107	5.972294	5.525096	5.573995		5.220937					5.074796	5.871132	6.202075	6.373932	8.080067	6.208729	5.197319	5.06174	5.669967	6.351471	6.334684	6.156795	NCGC00385047-01![1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate_RT1	INCHIKEY:MNGYOFNIAOWXIT-UHFFFAOYSA-N	C 26H 32O 5	424.2	10.19	0
Pregeijerene_RT11												7.845363													Pregeijerene_RT11	HMDB:HMDB36759	C 12H 18	162.1	27.33	0.47
Nissicarpin_RT5							6.417681	7.024786	6.357713	7.101458	6.44243		5.34269					5.727182	7.318052			6.847137	6.471238	6.625487	Nissicarpin_RT5	INCHIKEY:RUSDVGLVSNJFOG-UHFFFAOYSA-N	C 16H 14O 5	286.1	10.72	0.02
Vilazodone_RT2																			4.688632	6.397416	6.397452	6.249751	6.628851	5.64761	Vilazodone_RT2	HMDB:HMDB15637	C 26H 27N 5O 2	441.2	10.36	0
DEXCHLORPHENIRAMINE MALEATE_RT4	6.516519	6.084509	6.062986	5.965781	5.848765	6.495636	7.354482	6.618194	6.744248	6.933647	6.910689	6.764302		5.412997	5.767017	6.438181	6.806545	6.455889	6.671888	6.678411	6.702188	8.866667	8.704231	6.537351	DEXCHLORPHENIRAMINE MALEATE_RT4	INCHIKEY:SOYKEARSMXGVTM-HNNXBMFYSA-N	C 16H 19ClN 2	274.1	20.56	0
Aliarin 4'-methyl ether																			6.76057			6.42635	6.392432		Aliarin 4'-methyl ether	INCHIKEY:DKLGTRLGRWKLHB-UHFFFAOYSA-N	C 23H 26O 8	430.2	6.46	0.3
Phosphonic acid, (2-chloroethyl)-_RT6	9.488298				9.623909								9.963409												Phosphonic acid, (2-chloroethyl)-_RT6	CASNO:16672-87-0	C 2H 6ClO 3P	144	12.73	0.62
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT3	7.17224	7.234114	7.292297	6.472955	7.135942	6.667442	7.001996	7.194527	6.991772	7.702408	6.677381	7.941698		6.473162	6.150367	7.256584	7.232198	6.757912	7.305693	6.842034	7.16586	7.222522	6.3112	7.8444	1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT3	HMDB:HMDB34879	C 12H 24N 2O 7	308.2	15.5	0.06
Retapamulin_RT1										6.940593									7.257212		7.269269				Retapamulin_RT1	INCHIKEY:STZYTFJPGGDRJD-FAJFTSBPSA-N	C 30H 47NO 4S	517.3	9.13	0.03
Cys-His_RT3							7.376702			7.410403		6.59678	7.002836	6.23074	6.800889	6.600901			6.664037	6.44822		6.336608			Cys-His_RT3	INCHIKEY:LVNMAAGSAUGNIC-UHFFFAOYSA-N	C 9H 14N 4O 3S	258.1	2.6	0.35
N-(1-Deoxy-1-fructosyl)phenylalanine_RT1							5.459713		5.447447		5.157135					6.540002	6.05885		5.858534	6.54327	6.666358		4.631562		N-(1-Deoxy-1-fructosyl)phenylalanine_RT1	HMDB:HMDB37846	C 15H 21NO 7	327.1	2.94	0
6Z-Octene-2,4-diynoic acid_RT5																		8.407948							6Z-Octene-2,4-diynoic acid_RT5	INCHIKEY:PLQITNSZGATMPR-IHWYPQMZSA-N	C 8H 6O 2	134	24.95	0.47
Ribalinium	6.494914	6.795702	7.057049	6.647758	7.044171		7.166537	7.301981	7.347477	7.444667	6.797629	7.083795			6.969944	7.399908	7.092624	6.19254	7.533876	7.157388	7.101874	7.088736	7.153256	7.237376	Ribalinium	HMDB:HMDB33346	C 16H 20NO 4	290.1	15.76	0.07
Imidaprilat	9.245262	5.987204	4.810852	6.485077	6.593302	6.374											5.303152	5.537927							Imidaprilat	HMDB:HMDB41908	C 18H 23N 3O 6	377.2	1.21	0.01
Wogonin 7-glucoside			7.653649	7.145538	6.820618	6.837618								6.887547	7.439134		7.916216								Wogonin 7-glucoside	INCHIKEY:YLOZPZMPWNUOJV-JMKWHVGZSA-N	C 22H 22O 10	446.1	6.68	0.51
Ferimzone_RT7							6.875051																		Ferimzone_RT7	CASNO:89269-64-7	C 15H 18N 4	254.2	16.8	0.47
4-O-alpha-Cadinylangolensin_RT1			5.491899	5.886489	6.67445	5.924286								5.949645	5.311743	6.279932	5.818268			4.320284	5.865748				4-O-alpha-Cadinylangolensin_RT1	INCHIKEY:RVLYYCCWEKBFCF-KFEYKLBZSA-N	C 31H 40O 4	476.3	9.41	0.02
2-Aminomuconic acid	6.069516		6.206308	5.635618	5.914068	5.248336	5.461802	5.651453	5.152678	4.7679			5.734967	6.063312	6.340677	5.852309		5.790605	5.536216	6.813556	6.012471	5.409712			2-Aminomuconic acid	HMDB:HMDB01241	C 6H 7NO 4	157	0.96	0.04
m-Cymene_RT2				8.218894						8.424357							8.461386						8.334668		m-Cymene_RT2	HMDB:HMDB13806	C 12H 18	162.1	11.7	0.75
Schidigerasaponin C2_RT2	7.042407	6.740705	7.052417	7.169783		7.097531	6.907879	6.694025	6.947894	6.897952	6.669152	6.772106	7.325084	7.20794	7.22162	6.814296	7.355762			6.652792	6.845729	6.93104	7.042026	6.15395	Schidigerasaponin C2_RT2	HMDB:HMDB36251	C 39H 62O 14	754.4	9.45	0.62
MLS001076345-01!_RT1				6.550044							6.960469						7.189179				7.376579		6.97375	7.297698	MLS001076345-01!_RT1	INCHIKEY:CBGUOGMQLZIXBE-XGQKBEPLSA-N	C 25H 32ClFO 5	466.2	6.39	0.51
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT4					7.289128	7.251594					8.147757	8.456418	7.476449	7.185534		6.911702	7.210141	7.48832							25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT4	INCHIKEY:ZBBMFEWVLJKYSU-JQJQXOMGSA-N	C 27H 38O 2	394.3	10.94	0.04
9-nitro-9E-octadecenoic acid_RT7						8.122061	7.370979	7.551948		7.653223	7.543742	7.508141	8.152119	7.861039			8.118597	8.343681	6.768871		7.693656	7.326053	7.38802		9-nitro-9E-octadecenoic acid_RT7	INCHIKEY:CQOAKBVRRVHWKV-SAPNQHFASA-N	C 18H 33NO 4	327.2	10.7	0.49
(22E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a-homo-20-epivitamin D3 / (22E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a-homo-20-epicholecalciferol_RT4						7.697824				9.661836	9.275883								9.619879						(22E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a-homo-20-epivitamin D3 / (22E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a-homo-20-epicholecalciferol_RT4	INCHIKEY:FDGRGXLYGSXKRF-NODIOXECSA-N	C 30H 48O 3	456.4	13.61	0.12
NCGC00380399-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde_RT7															6.873868										NCGC00380399-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde_RT7	INCHIKEY:ZLAQYJKDQSZARB-OGCXVWDESA-N	C 23H 27ClO 4	402.2	10.45	0.47
1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT2									5.747204										6.951951						1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine_RT2	INCHIKEY:GGASMILQPREIME-UCXMGVSVSA-N	C 43H 72NO 6P	729.5	11	0.5
Pinosylvin methyl ether_RT2	8.410025	8.352524	8.327286	8.619536	8.525991	8.311745	8.372656	8.380015	8.230572	8.425538	8.07233	8.231523	8.626781	8.54484	8.618687	8.201811	8.315634	8.302718	8.485245	8.444601	8.426716	8.450925	8.8658	8.34806	Pinosylvin methyl ether_RT2	INCHIKEY:JVIXPWIEOVZVJC-BQYQJAHWSA-N	C 15H 14O 2	226.1	19.7	0.04
C16 Sphingosine-1-phosphate_RT2	5.522076	5.260335	5.652265	5.906917	5.222075	5.584578	5.567255	5.782754	7.189373	5.944965	6.267739	6.260939	5.348004		6.485662	5.938757	5.335718	5.314718	5.271047	5.393548	5.727359	5.826482	5.812929	6.847538	C16 Sphingosine-1-phosphate_RT2	INCHIKEY:IQHNJQKWEMCXAD-YYZTVXDQSA-N	C 16H 34NO 5P	351.2	7.31	0.34
Dimethylfraxetin_RT3	7.889779				7.842035								7.608274	7.800933											Dimethylfraxetin_RT3	CASNO:6035-49-0	C 12H 12O 5	236.1	13.82	0.39
13-HDoHE_RT1			7.001078	6.965662	7.264309	7.461517	6.461755	6.865475					6.883505			7.371589			7.448452		7.168414			6.604167	13-HDoHE_RT1	HMDB:HMDB60043	C 22H 34O	314.3	9.89	0.15
PS(P-20:0/17:2(9Z,12Z))																			6.44103						PS(P-20:0/17:2(9Z,12Z))	INCHIKEY:QPGZOKDJJCDLTE-ZMQHXYENSA-N	C 43H 80NO 9P	785.6	14.55	0.47
2,3-Dinor prostaglandin E1_RT7	8.19379	7.72964				8.03774	6.932987	6.828574	7.702614		7.48111	7.612964		7.985386	8.014155	7.784356						7.31046			2,3-Dinor prostaglandin E1_RT7	INCHIKEY:GTUGBRJEKVKOKQ-JZJKJGJZSA-N	C 18H 30O 5	326.2	9.32	0.63
p-Bromophenylacetic acid_RT5										7.359242	6.986674	6.87677												7.521286	p-Bromophenylacetic acid_RT5	CASNO:1878-68-8	C 8H 7BrO 2	214	11.63	0.06
Dimetotiazine							7.343166		7.253016	7.1928	5.517312	7.522579			6.472818	6.579903			6.358034			6.636727		5.273253	Dimetotiazine	CASNO:7456-24-8	C 19H 25N 3O 2S 2	391.1	3.15	0.18
5Z-Decenal_RT6			8.36606		8.884064										8.299915				9.058185						5Z-Decenal_RT6	INCHIKEY:FJVGFBFLXXDIAP-WAYWQWQTSA-N	C 10H 18O	154.1	22.68	0.68
Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate_RT2		7.807402		7.931262		8.338567	7.719913	7.423647	7.288744	7.078372	7.233582	7.213328	7.568856		7.693871	7.918079	7.891742	8.049211	7.377292	7.336718	7.505132	7.295296	7.562726	7.180169	Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate_RT2	CASNO:40601-76-1	C 42H 57N 3O 6	699.4	13.44	0.32
Davallioside A_RT8																					8.811923				Davallioside A_RT8	INCHIKEY:CJKRQCZVORIZCO-WQBFJRGOSA-N	C 25H 29NO 12	535.2	16.71	0.47
Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl-(1->2)-rhamnoside_RT1	6.79624	6.690149		6.789101	7.023977		6.815967	6.978737	6.71667	6.947412		6.722061	6.000887			6.602643	6.567885	6.514652	6.938578	6.724507	6.925288	6.542003	6.297248	4.687322	Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl-(1->2)-rhamnoside_RT1	INCHIKEY:ZLGRXQBYEFFILJ-JLMHFZAISA-N	C 30H 36O 15	636.2	11.07	0.35
Tebipenem pivoxil (L-084)_RT2						5.254557	7.249237		7.054544							5.471056								6.813508	Tebipenem pivoxil (L-084)_RT2	INCHIKEY:SNUDIPVBUUXCDG-MXYBEHONSA-N	C 22H 31N 3O 6S 2	497.2	7.11	0.09
1,4-Piperazinediethanesulfonic acid_RT2																			6.941879						1,4-Piperazinediethanesulfonic acid_RT2	CASNO:5625-37-6	C 8H 18N 2O 6S 2	302.1	2.57	0.47
Gliquidone_RT2									7.120142										7.384809						Gliquidone_RT2	HMDB:HMDB15381	C 27H 33N 3O 6S	527.2	6.19	0.54
Alpha-Pinene-oxide_RT5			9.386477											9.085983											Alpha-Pinene-oxide_RT5	HMDB:HMDB03667	C 10H 16O	152.1	7.6	0.54
Palmitoylglycine_RT6																			7.97677						Palmitoylglycine_RT6	HMDB:HMDB13034	C 18H 35NO 3	313.3	15.59	0.47
DGTS 32:7							7.344098	6.806375											4.185086	7.347712				6.721603	DGTS 32:7	INCHIKEY:YLBRRLNRWCXGNR-XKGXDQHVSA-N	C 42H 67NO 7	697.5	15.56	0.2
PS(17:2(9Z,12Z)/15:1(9Z))			5.982698										5.993663		6.076775					3.949316					PS(17:2(9Z,12Z)/15:1(9Z))	INCHIKEY:GKLZOHITMNVZGE-IZNSQVAGSA-N	C 38H 68NO 10P	729.5	15.07	0.09
NCGC00180206-02!5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one_RT5			8.223572																						NCGC00180206-02!5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one_RT5	INCHIKEY:JWESWEUFMKPWPH-UHFFFAOYSA-N	C 27H 30O 14	578.2	8.26	0.47
2,4,6-Triethyl-1,3,5-oxadithiane_RT5	6.186088				5.070566		6.143265	6.01639		6.686399		6.137838	6.456206	6.345362	6.274798	6.418494					5.832213	5.855776	4.590381	6.226973	2,4,6-Triethyl-1,3,5-oxadithiane_RT5	HMDB:HMDB38791	C 9H 18OS 2	206.1	16.2	0.37
Lomefloxacin	6.432039	6.584423	6.205577	6.483477	6.618526	5.217685	6.153317	5.362094	5.627293	5.126817		5.090978	5.509647	6.068177	6.533707	6.439488	6.218747	6.157439	5.24181	4.791572					Lomefloxacin	CASNO:98079-51-7	C 17H 19F 2N 3O 3	351.1	7.71	0
(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid_RT1	7.257549	7.144044	7.1393	7.176861	6.973955			7.116075	6.77326	7.713502		7.067192	7.199254	7.389482	7.415782	7.1221	7.613385	7.50944	7.476963	7.437365	7.223169	7.279753	7.086353	7.208366	(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid_RT1	INCHIKEY:MTWJEFNRVOYKJI-KBPBESRZSA-N	C 16H 28O 3	268.2	9.26	0.17
Carpipramine_RT5																				7.482352					Carpipramine_RT5	CASNO:5942-95-0	C 28H 38N 4O	446.3	14.7	0.47
Trimipramine_RT3						6.688329	6.828714	6.804368			6.655855						7.000202							7.096878	Trimipramine_RT3	CASNO:739-71-9	C 20H 26N 2	294.2	10.54	0.62
16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT2					8.255529		7.68106	8.352001			7.786786										8.37038				16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT2	INCHIKEY:CZGFLAQOJPXVRV-FLVROIOLSA-M	C 24H 31O 9	463.2	7.59	0.57
Sulforidazine_RT6								7.054363			6.843771		7.313591	7.543993											Sulforidazine_RT6	HMDB:HMDB42015	C 21H 26N 2O 2S 2	402.1	9.9	0.06
Phaseolic acid_RT4					7.728669					7.434713											7.287561	6.980566			Phaseolic acid_RT4	HMDB:HMDB31897	C 12H 22O 6	262.1	15.58	0.71
Quercetin 3-galacturonide							6.385476	6.280892	6.380404	8.139527	7.004112	7.302316	6.532307	5.69546	5.938348		4.610456					6.808242	6.655159	7.123818	Quercetin 3-galacturonide	INCHIKEY:DUBCCGAQYVUYEU-GJCCMKTHSA-N	C 21H 18O 13	478.1	1.34	0
Benzothiazole_RT2	9.115688	9.213896			9.253442			9.42024			9.096909	9.267735	9.126081					9.320977	9.508425	9.537099	9.531813	9.466288	9.357791	9.271973	Benzothiazole_RT2	HMDB:HMDB32930	C 7H 5NS	135	2.41	0.05
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside_RT1	7.376057	6.266177	7.932918	8.01383			5.972819	5.255678					8.129557	7.264196	8.277102			5.907488							(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside_RT1	HMDB:HMDB39894	C 16H 30O 8	350.2	1.16	0
Matteucinol-7-O-[4'',6''-di-O-galloyl]-beta-D-glucopyranoside_RT1							6.497192							6.162742	7.130162				5.855167						Matteucinol-7-O-[4'',6''-di-O-galloyl]-beta-D-glucopyranoside_RT1	INCHIKEY:CABURBSWUISLOV-CTQGEOHISA-N	C 38H 36O 18	780.2	1.26	0.18
NCGC00169729-02!2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one_RT4															7.604771		6.924748								NCGC00169729-02!2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one_RT4	INCHIKEY:JAAFNWYGLROOGI-UHFFFAOYSA-N	C 9H 14O 4	186.1	10.9	0.52
Ambutonium_RT1	6.755813	6.638825	6.665154	6.860974	6.783683	6.853757			6.738528			5.968976	6.870188			6.84271	7.033706		5.835038	6.245891	6.38194		6.361095		Ambutonium_RT1	CASNO:115-51-5	C 20H 27N 2O	311.2	7.36	0.11
12S-acetoxy-punaglandin 1_RT3		6.044402	7.307761	6.467609	6.522741		7.408868	7.377572	6.970503	7.725652	5.72383	6.948135	6.607416	6.177117	7.313377	6.199937	5.112029	6.437872	7.092836	6.540591	7.518158	6.670422	6.49874	7.396149	12S-acetoxy-punaglandin 1_RT3	INCHIKEY:WSNKKWSUXVPBMX-QIOHZNKMSA-N	C 29H 39ClO 11	598.2	12.11	0.28
Floctafenine							6.402122	6.76584	5.94523	6.508184	6.854116	6.891249	6.265961	5.230306	6.108253			4.419294	4.926781	6.50928	6.512	6.583534	6.732163	6.769989	Floctafenine	CASNO:23779-99-9	C 20H 17F 3N 2O 4	406.1	1.27	0
MLS001056583-01!_RT4								5.723311	6.83113	6.779363	5.469916	6.166946									6.247701	6.397562	6.068521		MLS001056583-01!_RT4	INCHIKEY:LBVZWEWTNUDWNS-YRNVUSSQSA-N	C 23H 27N 3O 2	377.2	16.17	0.11
Brassicanal B_RT1	7.580137	7.406231	7.643023	7.620179	7.668129	7.282658	5.698948	4.979887	5.370623				7.507335	7.58565	6.724153	7.224012	7.366536	7.272158	5.314604	6.382971					Brassicanal B_RT1	HMDB:HMDB38592	C 12H 11NO 2S	233.1	1.11	0
N-oleoyl methionine_RT2		5.541958		6.858536	6.270161	5.545823	6.818836	7.162391				6.726753	6.672925			7.459357	6.687506		7.329985	7.08765	7.372095	7.669642	6.89384	7.103532	N-oleoyl methionine_RT2	INCHIKEY:ATFITIQQSWCPIQ-XPTLAUCJSA-N	C 23H 43NO 3S	413.3	8.73	0.05
Tiamulin_RT4	4.702621	5.067111	4.810936		6.170939	6.388837			5.757146							6.548657	6.391904	6.487125			4.785503				Tiamulin_RT4	INCHIKEY:UURAUHCOJAIIRQ-QGLSALSOSA-N	C 28H 47NO 4S	493.3	14.85	0
2,3-dinor, 6-keto-PGF1alpha_RT8							6.71311	7.057843	6.680765	6.775348		6.047812													2,3-dinor, 6-keto-PGF1alpha_RT8	INCHIKEY:DNKGWNLXBRCUCF-NLOSNHEGSA-N	C 18H 30O 6	342.2	17.5	0
1,4-Ipomeadiol_RT5									6.99386								7.033074								1,4-Ipomeadiol_RT5	HMDB:HMDB30471	C 9H 14O 3	170.1	11.14	0.56
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid_RT1			6.628506	6.819661		7.198641	7.36463	7.39469	7.045586	7.041982				8.024692	7.762264		7.286843	7.508842	7.576025	7.366426		7.217412		7.212084	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid_RT1	HMDB:HMDB40408	C 12H 10O 5	234.1	2.61	0.41
Reversine_RT4					6.677424	6.722069								6.948243		6.715578	7.131416	6.713926							Reversine_RT4	CASNO:656820-32-5	C 21H 27N 7O	393.2	9.23	0.02
lokundjoside_RT2	6.751857	6.743128	7.13882			6.630924																			lokundjoside_RT2	INCHIKEY:WRORFDCUNLGVJF-WGLBOFLQSA-N	C 29H 44O 10	552.3	12.96	0
Nelarabine	6.687255	6.689146	6.535106	6.603277	6.695646	6.585441	6.736266	6.238158	6.681491	6.577306	6.090014	5.392753	6.523973	6.687066	6.669796	6.367837	6.783665	6.697442	6.25983	6.436189	6.3989	6.409072	6.379742	6.109988	Nelarabine	HMDB:HMDB15401	C 11H 15N 5O 5	297.1	5.92	0.09
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))							7.362994	6.792279	5.128545	6.49617									5.740338	8.209083	7.173453	7.570782	7.517067	7.148339	PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))	HMDB:HMDB08698	C 48H 80NO 8P	829.6	16	0
Hydromorphone-3-glucoside_RT3	6.571509	6.179564	5.598271	6.470799	6.305948	6.401107	6.180134	4.520075	5.465606	6.161211	6.102421	6.404206	6.412556	6.616146	6.955733	6.41287	5.922238	5.276578	6.07315	6.276791	6.310356	6.348736	5.900813	5.294756	Hydromorphone-3-glucoside_RT3	HMDB:HMDB61144	C 23H 29NO 8	447.2	5.91	0.09
Talinolol_RT1			9.761805																				9.827934		Talinolol_RT1	HMDB:HMDB42020	C 20H 33N 3O 3	363.3	0.45	0.56
Fucosyllactose			7.043931			6.459474			7.699421					7.12115	7.891964			6.35929							Fucosyllactose	HMDB:HMDB06620	C 18H 32O 15	488.2	1.19	0.3
3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide_RT1	6.519264	4.774031	6.662366	4.846961	5.101759			5.489854		4.752042	4.835106		5.369235	6.879056	6.831721		6.439201	6.29136	4.202247	4.009756	6.041754				3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide_RT1	HMDB:HMDB41551	C 16H 24O 5	296.2	7.59	0.05
PG(20:1(11Z)/0:0)_RT2		8.086656									6.950721														PG(20:1(11Z)/0:0)_RT2	INCHIKEY:DSSLARKCOKEORS-BOGITLEOSA-N	C 26H 51O 9P	538.3	13.3	0.5
NCGC00169490-02!3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione									7.587262																NCGC00169490-02!3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione	INCHIKEY:FLHQAMWKNPOTDV-UHFFFAOYSA-N	C 16H 18N 2O 2	270.1	9.55	0.47
alpha-Hydroxymetoprolol_RT1				5.474561			7.681439	7.619522		7.552868		7.314407	7.517704					5.484266	7.829601	8.030584	7.555188	7.98088	7.658001	7.634174	alpha-Hydroxymetoprolol_RT1	HMDB:HMDB60994	C 15H 25NO 4	283.2	3.58	0
PE-Cer(d16:2(4E,6E)/18:1(9Z))	6.086792	5.953776	6.268244	6.132657	5.726218	5.646879							5.903963	6.26318	6.503477	6.157143									PE-Cer(d16:2(4E,6E)/18:1(9Z))	INCHIKEY:PMJRTBWJKGZJLC-WZPORSFTSA-N	C 36H 69N 2O 6P	656.5	11.94	0
C16 Sphinganine-1-phosphate	5.995772	5.584282	5.929198	5.598158	6.125864	6.005111	5.132394	5.431583				5.154526	6.591717				7.247312		6.600614	6.432064	6.444372	6.76695	6.65345	4.708222	C16 Sphinganine-1-phosphate	INCHIKEY:CZIKRZNENJXZEE-JKSUJKDBSA-N	C 16H 36NO 5P	353.2	7.52	0.25
Glycan Le-Y Tetra_RT2	5.781136	5.523646	6.022843		5.391755	4.917669	6.636395	6.089725	6.5878	7.015659	5.77112	7.108083	5.550076	5.682679	5.454549	4.92717	5.701103	6.167947	5.447757	6.565605	6.25189	6.52576	5.316043	5.784197	Glycan Le-Y Tetra_RT2	UNKNOWN:Glycan Le-Y Tetra 675.2585782199999 C26H45NO19	C 26H 45NO 19	675.3	8.91	0.02
MLS000830274-01!Ethmozine_RT5		7.843081													7.914868								7.359004		MLS000830274-01!Ethmozine_RT5	INCHIKEY:GAQAKFHSULJNAK-UHFFFAOYSA-N	C 22H 26ClN 3O 4S	463.1	12.84	0.62
MGDG 30:4_RT4															7.594086							9.075475			MGDG 30:4_RT4	INCHIKEY:MCECIYCFORWQAG-LAPYPITOSA-N	C 39H 66O 10	694.5	15.75	0.5
(2E,4Z,7Z)-2,4,7-Tridecatrienal_RT6																						8.327548			(2E,4Z,7Z)-2,4,7-Tridecatrienal_RT6	HMDB:HMDB33545	C 13H 20O	192.2	22.14	0.47
Phosphonic acid, (2-chloroethyl)-_RT3									7.866572																Phosphonic acid, (2-chloroethyl)-_RT3	CASNO:16672-87-0	C 2H 6ClO 3P	144	8.24	0.47
Heptylic acid_RT4	8.748524	8.869902	8.911362	8.879786	8.884085	8.66362	8.94988	9.041159	8.838257	9.053965	8.833008	8.944142	8.809803	8.739944	8.814641	8.849133	9.025981	9.021548	9.109598	9.136479	9.173854	9.116461	8.934295	8.901657	Heptylic acid_RT4	INCHIKEY:MNWFXJYAOYHMED-UHFFFAOYSA-N	C 7H 14O 2	130.1	25.68	0.01
5-Hydroxyisourate													8.236519						6.777655		6.376207				5-Hydroxyisourate	HMDB:HMDB30097	C 5H 4N 4O 4	184	1.51	0.46
3-O-Feruloylquinic acid_RT2				5.679864			6.016019	8.742225	5.612702	8.631323	7.417846	7.254146			6.618203				7.32466	8.953497	5.707745	4.442558		5.543336	3-O-Feruloylquinic acid_RT2	HMDB:HMDB30669	C 17H 20O 9	368.1	2.93	0
PI(20:3(8Z,11Z,14Z)/14:0)_RT3	7.591856	8.121601	8.066637	8.039706	8.095044	7.876179	6.766571	7.241376	6.247626	5.1015		4.571922	8.178334	7.868375	8.402124	7.707031	7.216699	7.434028	7.817121	7.628011	7.885785	7.388053	7.27796	7.065874	PI(20:3(8Z,11Z,14Z)/14:0)_RT3	INCHIKEY:SPBFYRXCAWBFOT-NUPLUDADSA-N	C 43H 77O 13P	832.5	13.82	0
3-O-Caffeoylshikimic acid_RT14																			6.97901						3-O-Caffeoylshikimic acid_RT14	HMDB:HMDB30654	C 16H 16O 8	336.1	14.25	0.47
NSC 23766_RT6							6.010227	6.683315		6.865554	6.124841						6.649932	5.181521	4.977066	6.225182	6.515535	6.434197	6.56693	4.723742	NSC 23766_RT6	CASNO:1177865-17-6	C 24H 35N 7	421.3	17.48	0.12
MLS001158492-01!(2R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-phenylpropanoic acid_RT3	5.331601	5.365992	5.659357				5.830952	5.967632	6.030509	6.370778	6.428767					5.310778		5.969861	5.911694	5.602187	6.006995	6.036689	5.289896	5.566748	MLS001158492-01!(2R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-phenylpropanoic acid_RT3	INCHIKEY:FGSUFNFKVIVYCH-HXUWFJFHSA-N	C 25H 29N 5O 4	463.2	13.49	0.03
Sinulobatin A_RT5	6.997885	6.850367	7.25986	6.431396	6.544882					4.455289											5.800348				Sinulobatin A_RT5	INCHIKEY:GPKYQTWWGVHMSD-XYTVEFIISA-N	C 22H 30O 3	342.2	15.39	0
Malvidin																	5.082191		8.387566						Malvidin	HMDB:HMDB03201	C 17H 15ClO 7	366.1	2.69	0.48
Oxamniquine_RT1				8.967735		7.77983	9.095923										9.086467						9.152705		Oxamniquine_RT1	HMDB:HMDB15228	C 14H 21N 3O 3	279.2	15.89	0.71
10-keto tridecanoic acid_RT2																			6.554			6.614127			10-keto tridecanoic acid_RT2	INCHIKEY:YZHJFSDMZMTRPY-UHFFFAOYSA-N	C 13H 24O 3	228.2	9.86	0.56
MLS001159193-01!_RT2		6.722234		6.644648	6.795653	6.610106			6.83826				5.323242					6.000124							MLS001159193-01!_RT2	INCHIKEY:UTRZMYUYKQTKPQ-UHFFFAOYSA-N	C 23H 20FN 3O 2	389.2	9.87	0.03
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2			6.527732					5.011207		6.312824		6.236482	6.871689	6.032355	6.222797				4.659348		5.824197				PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2	HMDB:HMDB09639	C 49H 76NO 8P	837.5	15.94	0.02
MLS001157805-01!4-[[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid			6.543551		7.583219	7.55846								6.607149	6.6737	6.80652	7.048065	6.887049	6.420435	6.377523					MLS001157805-01!4-[[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid	INCHIKEY:SAUWKXGLBXTEBC-DASMUKNDSA-N	C 28H 30ClNO 6	511.2	8.35	0.01
CAFFEATE_RT5					6.941028									6.867774											CAFFEATE_RT5	INCHIKEY:QAIPRVGONGVQAS-UHFFFAOYSA-N	C 9H 8O 4	180	6.14	0.56
5-Methyltricosane			5.883279											6.605874	5.862769		6.791396								5-Methyltricosane	INCHIKEY:MWORWWXTNWRHAD-UHFFFAOYSA-N	C 24H 50	338.4	15.66	0.41
2'''',2''''',2''''''-Trihydroxy-5''',3'''',5'''''-tribenzylisodiuvaretin			5.308641	5.097811				5.060198	4.836489	4.758679	5.547021	4.553008	6.443983	6.689077	5.212209	5.807643	5.347496	5.239748	6.445589	4.67783		5.813871			2'''',2''''',2''''''-Trihydroxy-5''',3'''',5'''''-tribenzylisodiuvaretin	INCHIKEY:IBHMSNPAJLLIPD-UHFFFAOYSA-N	C 51H 46O 9	802.3	8.1	0.18
15(S)-HETE-biotin							5.284602	6.705658		5.063669	5.115957									5.41606	4.840868			5.378226	15(S)-HETE-biotin	CASNO:1217461-45-4	C 30H 48N 4O 4S	560.3	12.43	0.21
Wanepimedoside A_RT1							5.263858	6.506143		5.743562	6.214877	6.315646		5.349189	5.627604				6.408271	6.310765	5.844034	6.598866	5.878237	5.813573	Wanepimedoside A_RT1	INCHIKEY:BVEUNAOFYLSYJU-UQSYPMJCSA-N	C 33H 42O 15	678.3	12.72	0
MLS001076677-01!Moban_RT1	5.962754	6.101866	6.122041	5.653013	6.050589		5.276542			4.388239				6.09945	6.021388		6.409715	6.174013	5.881804	5.885335	5.332146	5.426174	5.449748	4.699721	MLS001076677-01!Moban_RT1	INCHIKEY:GQWNECFJGBQMBO-UHFFFAOYSA-N	C 16H 25ClN 2O 2	312.2	11.93	0.13
5,4'-Dimethyl-6-hydroxyluteolinidin_RT1	6.511827	5.547297		4.842531	6.286939		5.107112				5.401155		7.783674	7.236645	7.145611	5.284347		6.683639	4.90813	7.030318	5.787422	6.030115	6.384608	6.059721	5,4'-Dimethyl-6-hydroxyluteolinidin_RT1	INCHIKEY:PAGRNMMUPDJJNK-UHFFFAOYSA-O	C 17H 17O 6	317.1	1.39	0.01
Mecoprop	6.378767	6.623968	6.754487	6.377244	6.773416	6.626891	6.999445	7.185242	7.098555	7.167097		7.027213	5.357458	5.642887	6.216782	6.645717	6.971416	6.647185	6.836395	6.736649	7.15662	6.988581	6.932473	6.72489	Mecoprop	CASNO:93-65-2	C 10H 11ClO 3	214	1.15	0.07
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1														4.974278	5.952474	6.909751									1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1	CASNO:1176284-35-7	C 26H 45O 9P	532.3	10.6	0.45
N-Dodecanoyl-L-homoserine lactone_RT1				6.722382						6.505501				6.796091	6.916712	6.061572	6.748875				6.565872				N-Dodecanoyl-L-homoserine lactone_RT1	CASNO:137173-46-7	C 16H 29NO 3	283.2	0.94	0.39
3-Acetamidocoumarin_RT3	4.901936	5.393808	6.254797	6.419429	5.80413	4.887205	7.315487	7.370827	6.994099	7.218759	7.443974	6.924357			6.746343	6.888704	7.066184	7.018222	7.647242	7.00206	6.68654	7.573313	7.452166	7.29055	3-Acetamidocoumarin_RT3	CASNO:779-30-6	C 11H 9NO 3	203.1	6.77	0
Furaltadone_RT4							6.638143												6.604177			6.442472	6.333442		Furaltadone_RT4	CASNO:139-91-3	C 13H 16N 4O 6	324.1	9.36	0.44
Pelargonidin 3-p-coumarylglucoside_RT6	6.205436	7.345469	7.577502	7.675827	7.317948	5.949513	7.542158			6.680333		6.843493	7.325033		7.563836										Pelargonidin 3-p-coumarylglucoside_RT6	INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O	C 30H 27O 12	579.2	15.4	0.09
Boviquinone 4_RT5														6.54526											Boviquinone 4_RT5	HMDB:HMDB30057	C 26H 36O 4	412.3	19.82	0.47
PE(6:0/6:0)_RT2			7.631292											7.513399											PE(6:0/6:0)_RT2	INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N	C 17H 34NO 8P	411.2	7.42	0.55
NCGC00380983-01!							4.778795			6.096561	5.976623	6.224498		5.186961	5.094418		5.485636	5.240832	4.530299	6.431324	5.797834	4.69261			NCGC00380983-01!	INCHIKEY:XAOSFOYYQINANH-UHFFFAOYSA-N	C 28H 24N 2O 11S 4	692	1.38	0
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,22Z-dien-9-one. _RT1										6.675799															11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,22Z-dien-9-one. _RT1	INCHIKEY:FROIKMSNOWQOFC-XZWVTAEMSA-N	C 30H 48O 5	488.4	12.63	0.47
4-Ethyl-2-heptyl-5-methylthiazole		6.938498	6.553549	7.068902	7.197993	7.41545		5.409973	5.617526	6.293032		5.933908		6.680933	6.105463	7.035733	6.901662		6.38566	4.90466			5.381928	5.016286	4-Ethyl-2-heptyl-5-methylthiazole	HMDB:HMDB40094	C 13H 23NS	225.2	1.81	0.16
Manidipine (Manyper)_RT1	5.586554	6.383387			6.512077	6.289998							5.075445	5.344917	6.204626	6.174305	5.608886	4.398888							Manidipine (Manyper)_RT1	INCHIKEY:ANEBWFXPVPTEET-UHFFFAOYSA-N	C 35H 38N 4O 6	610.3	6.18	0.03
Cannabidiol_RT1	6.989524	6.807863	6.7068	6.955144		6.715147	6.925873		7.078726	7.636965	7.342404	7.626643				6.974518		6.603623	6.626336		7.047666	7.023462	7.099012	7.756404	Cannabidiol_RT1	INCHIKEY:QHMBSVQNZZTUGM-ZENAZSQFSA-N	C 21H 30O 2	314.2	11	0
Talinolol_RT5						9.518454																			Talinolol_RT5	HMDB:HMDB42020	C 20H 33N 3O 3	363.3	8.81	0.47
Pelargonidin 3-sophoroside_RT5																	6.243481								Pelargonidin 3-sophoroside_RT5	INCHIKEY:HASVPNDDKSXPGU-HYSOADAZSA-O	C 27H 31O 15	595.2	16.21	0.47
MLS002667412-01!_RT9																6.647053									MLS002667412-01!_RT9	INCHIKEY:HHUZGDMRRLQZIQ-UHFFFAOYSA-N	C 21H 34O 3	334.3	16.58	0.47
(-)-Bebeerine_RT1	5.673132	5.628676	5.429519	5.366026	5.739142	5.921375							5.640096	7.646384	5.628025		5.376074	4.837656							(-)-Bebeerine_RT1	CASNO:436-05-5	C 36H 38N 2O 6	594.3	5.84	0
DAUNORUBICIN HYDROCHLORIDE_RT3						5.252289											5.510192	6.591712							DAUNORUBICIN HYDROCHLORIDE_RT3	INCHIKEY:STQGQHZAVUOBTE-JYZNYWJRSA-N	C 27H 29NO 10	527.2	12.82	0.09
Buclizine_RT5								6.726058												5.397695					Buclizine_RT5	CASNO:82-95-1	C 28H 33ClN 2	432.2	17.5	0.5
1-Hydroxy-Benzotriazol_RT4		8.449973						7.791686				7.471148						7.821507							1-Hydroxy-Benzotriazol_RT4	INCHIKEY:ASOKPJOREAFHNY-UHFFFAOYSA-N	C 6H 5N 3O	135	12.08	0.68
DG 38:11_RT2						6.242207								6.024121	5.286052	6.519276	6.510353	6.675493							DG 38:11_RT2	INCHIKEY:QXFSLHORRUXURH-OZUWVWOGNA-N	C 41H 58O 5	630.4	15.43	0
Malathion monocarboxylic acid	6.766076	6.661929	6.993759	7.107006	7.197123	7.123688		6.152231	6.298359	6.706223	5.972898	6.659069	6.774153	7.227573	7.161493	7.115045	7.377484	7.127021	5.59983	6.6697	6.195691	6.397866	6.383326		Malathion monocarboxylic acid	HMDB:HMDB60626	C 8H 15O 6PS 2	302	1.55	0
PS(O-16:0/12:0)_RT2	7.617007	7.288724	7.544899	6.909054	6.998444	7.735627								6.756493	4.204828	6.146012	6.610059	6.76456	5.118905			5.038241			PS(O-16:0/12:0)_RT2	INCHIKEY:QKISPFFHFYCBQG-ZWXJPIIXSA-N	C 34H 68NO 9P	665.5	14.68	0
Pregnanediol	5.643775	6.273703	6.122134					5.972229	6.382155	6.310271	5.110541	5.588833	5.347952	6.218033	6.448131	5.854434	6.491355	6.493368	6.612495	6.172843	6.054402	6.229667	5.378648	5.035713	Pregnanediol	INCHIKEY:YWYQTGBBEZQBGO-OQOYYRQQSA-N	C 21H 36O 2	320.3	16.42	0.04
2S-hydroxy-decanoic acid_RT6																			7.260498						2S-hydroxy-decanoic acid_RT6	INCHIKEY:GHPVDCPCKSNJDR-VIFPVBQESA-N	C 10H 20O 3	188.1	16.88	0.47
Arachidonic acid biotinamide_RT1	6.699378	6.658859	6.900883																						Arachidonic acid biotinamide_RT1	INCHIKEY:RPYSWRMECJXHSJ-DOFZRALJSA-N	C 35H 58N 4O 3S	614.4	15.03	0
PA 30:8_RT2																							7.197998		PA 30:8_RT2	INCHIKEY:LEXDHQUPWHHEDR-KQLQYZLYNA-N	C 33H 49O 8P	604.3	10.72	0.47
4-Methoxybenzyl O-(2-sulfoglucoside)_RT3				4.882597									5.96658			4.633849						6.996545			4-Methoxybenzyl O-(2-sulfoglucoside)_RT3	HMDB:HMDB34754	C 14H 20O 10S	380.1	8.09	0.62
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT2								7.447276							6.926093		5.618532			6.478898	4.518757	7.814727	6.72588	7.029139	6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT2	HMDB:HMDB36214	C 21H 30O 12	474.2	2.38	0.04
PS(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT2			6.487584										7.259649	6.967639	7.298076			4.441137							PS(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))_RT2	INCHIKEY:DGANQCSQTAVGDL-DVIJIACKSA-N	C 45H 76NO 10P	821.5	17.21	0
(20S,24S)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin D3 / (20S,24S)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol_RT2	6.916992	6.267444	7.15443	6.787835	7.039695	6.908098	7.938681	7.225659		6.617616	6.856039					7.471493	7.730132	6.976589	7.453705			7.509542	7.102619		(20S,24S)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin D3 / (20S,24S)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol_RT2	INCHIKEY:HWJFYSSICSOIHQ-ZRLKEYMCSA-N	C 27H 41FO 3	432.3	16.77	0.23
Carbachol_RT1			5.387321	5.761376	6.157665		6.350819	6.10757	5.597681	6.208603			6.073495		5.314413		6.337712			6.833121	6.179789		5.722157		Carbachol_RT1	HMDB:HMDB14555	C 6H 15ClN 2O 2	182.1	1.23	0.55
N-Oleoyldopamine_RT3	6.701896	6.795472	6.786946	6.747171	6.885768	6.744008		7.17224		6.994421				7.130096	7.158631		6.909699	7.038955		5.124987	6.173919		5.976813	6.644121	N-Oleoyldopamine_RT3	CASNO:105955-11-1	C 26H 43NO 3	417.3	16.17	0.52
NCGC00169705-02!(2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one_RT2	6.038354	6.248441	6.244312	6.540563	6.751722	6.402464							6.101547	6.344234	6.233834	6.512865	6.817649	6.5945							NCGC00169705-02!(2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one_RT2	INCHIKEY:MXEIKUWMKSYEII-JWMKGCOUSA-N	C 30H 22O 10	542.1	8.53	0
MLS001076557-01!Noscapine hydrochloride hydrate_RT1		6.186188	4.898605	5.983108	6.288496		6.032197		5.05432									4.969887	6.905519	3.777742		4.80439			MLS001076557-01!Noscapine hydrochloride hydrate_RT1	INCHIKEY:ZYGSNVAGWKWKKI-UHFFFAOYSA-N	C 22H 26ClNO 8	467.1	1.25	0.44
MLS001075149-01!_RT2	6.389534	6.195397	8.032967	6.223014	6.208341	6.303659	6.344155	7.845545	6.684446	6.384426	6.144695	6.329056	6.046175	6.154888	7.260619	6.138472	6.379342	7.520743	6.42327	7.800606	6.420583	7.36968	6.594898	6.399974	MLS001075149-01!_RT2	INCHIKEY:FAHKQVDBQYDALV-MSOLQXFVSA-N	C 25H 28N 4O 2	416.2	20.77	0.8
(4E,8E,10E-d18:3)sphingosine_RT4													7.367836				8.189843	8.233028	8.365565	7.386521	7.344405	7.864843	7.244436	8.322216	(4E,8E,10E-d18:3)sphingosine_RT4	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	11.16	0.02
6'-Sialyllactose_RT2							6.623827	7.001162	6.765639	6.804273	7.257005	8.203308			5.935737				6.903587	6.968634	6.724094	6.790618	6.88333	6.735137	6'-Sialyllactose_RT2	HMDB:HMDB06569	C 23H 39NO 19	633.2	11.68	0
Ticagrelor_RT3								6.229326		6.418147	6.318564	6.579726									6.202863	5.549166			Ticagrelor_RT3	INCHIKEY:OEKWJQXRCDYSHL-MGXMICMRSA-N	C 23H 28F 2N 6O 4S	522.2	10.19	0
Plumerubroside_RT1					6.098962		5.687719	5.834335	6.219368	6.1756	6.188906	6.14044	7.529534	6.897211	7.264429	5.211833			5.446527	5.861741	5.730435	6.625768	6.556278	6.123528	Plumerubroside_RT1	INCHIKEY:IBKHAIJVZGYPDV-AEHBIEOASA-N	C 24H 30O 12	510.2	1.25	0
PG(20:0/0:0)_RT2																			6.476569						PG(20:0/0:0)_RT2	INCHIKEY:YZDPOFSXUGXIOV-LOSJGSFVSA-N	C 26H 53O 9P	540.3	13.99	0.47
4-Methoxyphenylacetic acid_RT1	8.524211	8.550734	8.754114	7.568047	8.698183		8.696528	8.738932	8.628922	8.847438	8.579575	8.677839	7.494713	8.437645	6.002713		7.641479	7.775405	8.807019	8.771657	7.829815	8.70237	8.63656	8.580997	4-Methoxyphenylacetic acid_RT1	CASNO:104-01-8	C 9H 10O 3	166.1	4.7	0.08
2-Ethyl-p-xylene_RT2				8.583425					8.603477	8.839741							8.858377	8.788131		8.881479		8.779444	8.724272	8.651835	2-Ethyl-p-xylene_RT2	HMDB:HMDB59890	C 10H 14	134.1	8.57	0.23
Medicarpin 3-O-(6'-malonylglucoside)_RT10	8.157646	8.152077	8.172066	8.185132	8.153255		8.269631		8.140601				7.944378					8.31168	8.382795	8.412557	8.457454			8.264014	Medicarpin 3-O-(6'-malonylglucoside)_RT10	HMDB:HMDB38776	C 25H 26O 12	518.1	23.58	0.04
Sesquicineol_RT1	7.626987	7.523882	7.643808	7.587793	7.492677	7.441763	7.557972	7.599116	7.47536		7.452073	7.516742	7.030591	7.593175	7.715469	7.558182	7.864306		7.855893	7.8964		7.852719	7.694272	7.55677	Sesquicineol_RT1	HMDB:HMDB36908	C 15H 26O	222.2	6.28	0.88
Tipredane			7.187649	7.126058												6.48043									Tipredane	HMDB:HMDB42040	C 22H 31FO 2S 2	410.2	7.28	0.61
3,4-Dihydroxy-tamoxifen_RT1	7.726421	7.776781	7.845757	7.712543	7.868756	7.958053	7.448609	7.618485	7.266789	7.442167	7.686152	8.476812	7.654666	7.713727	7.970695	7.530654	7.69452	7.824967	8.601466	7.600952	7.436575	7.288205	7.467993	8.634487	3,4-Dihydroxy-tamoxifen_RT1	HMDB:HMDB61087	C 26H 29NO 3	403.2	7.29	0.91
Goyaglycoside c_RT1	6.956719	6.843875	6.79681			6.321493	7.354324	7.164438	6.871149	7.130471	6.470454	6.911664		5.740053	6.336988	6.611234	6.926727	7.112224	6.88198	7.292367	7.012063	6.756992	7.161384	6.955629	Goyaglycoside c_RT1	HMDB:HMDB38349	C 38H 62O 9	662.4	16.1	0
3beta-Dihydroxymarasmene_RT8							8.809016	8.832866			8.575002	8.712841	8.698705								8.962223	8.917706	8.797943	8.760818	3beta-Dihydroxymarasmene_RT8	HMDB:HMDB36036	C 15H 22O 3	250.2	25.69	0.06
Leu-Met_RT6	7.645721	7.350391	7.640293	7.055691		7.631358	7.704335	7.374958			7.204503	7.302197	6.331734		7.53247	7.926004	7.491263	7.096297	8.046997	7.346202	7.630885	7.423611	7.05807	7.437191	Leu-Met_RT6	INCHIKEY:NTISAKGPIGTIJJ-UHFFFAOYSA-N	C 11H 22N 2O 3S	262.1	15.7	0.37
57-66-9_RT2								5.008254		5.825565	6.773608	5.891265										5.482031	5.269258	6.377532	57-66-9_RT2	INCHIKEY:DBABZHXKTCFAPX-UHFFFAOYSA-N	C 13H 19NO 4S	285.1	6.44	0
Cinchonain Ib_RT2	5.925639	6.636836	6.100232	6.381567	4.753493									5.686108	5.975671		4.225057	4.767641							Cinchonain Ib_RT2	INCHIKEY:LKCOZWLUAKSRQM-UMAWSMADSA-N	C 24H 20O 9	452.1	9.17	0
Phenmetrazine_RT2	7.996654	8.038852	8.093733	7.970466		7.838316	7.908833	7.765325	7.816988	7.935525	7.620666	7.48487	7.247631	7.917881	7.967854	7.986117	8.028297	8.105841	8.014201	8.104345	7.929495	7.943118	7.936715	7.601765	Phenmetrazine_RT2	HMDB:HMDB14968	C 11H 15NO	177.1	11.72	0.32
3-oxo-4-pentenoic acid_RT5			5.558291	7.150584							5.347302		6.332108					4.963034							3-oxo-4-pentenoic acid_RT5	INCHIKEY:KSSFGJUSMXZBDD-UHFFFAOYSA-N	C 5H 6O 3	114	8.6	0.72
5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid_RT9		9.436748	9.394644		9.508362																				5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid_RT9	HMDB:HMDB30994	C 12H 20O 4	228.1	22.62	0.15
Indomethacin morpholinylamide_RT1							6.973385	6.042029		6.141167	6.864829	6.555973							5.215777	5.6815		5.530984	6.097509	6.607742	Indomethacin morpholinylamide_RT1	CASNO:2854-32-2	C 23H 23ClN 2O 4	426.1	5.62	0
(Z)-6-Tetradecene-1,3-diyne-5,8-diol_RT8					9.199542														9.394891						(Z)-6-Tetradecene-1,3-diyne-5,8-diol_RT8	HMDB:HMDB38996	C 14H 20O 2	220.1	22.73	0.55
2-Methoxy-5-methylpyrazine_RT1				7.866221		7.983033	7.392997	7.718242	7.80889	8.58744	8.171443	8.297436	8.069695		7.138444	7.483214	8.06105	5.273323	6.87285	8.263171	7.426703	8.516119	7.106671	6.881277	2-Methoxy-5-methylpyrazine_RT1	HMDB:HMDB40141	C 6H 8N 2O	124.1	2.84	0.05
2-Hydroxy-3-oxobutyl phosphate_RT2							6.342675	6.542119	7.022955	6.794503	6.955686	6.476293	6.345328	5.105232	5.21694			5.89631	6.059048	7.162344	6.936103	7.026014	6.054214	6.793641	2-Hydroxy-3-oxobutyl phosphate_RT2	INCHIKEY:OKYHYXLCTGGOLM-UHFFFAOYSA-N	C 4H 9O 6P	184	2.75	0
PA(P-18:0/0:0)_RT2	6.599758	6.8245	6.602735	6.498606	6.283067	5.998133		6.993526	6.868521		6.071169	7.10543	6.09839		4.928701	6.469232	6.537002	6.276349	6.543993	6.820104		7.174866	6.799506	6.758733	PA(P-18:0/0:0)_RT2	INCHIKEY:OZJLEDRUBLSXFE-RPBSFSNWSA-N	C 21H 43O 6P	422.3	16.17	0.38
(2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene_RT3					5.059818		6.637479	6.443625		6.100701		6.113928	5.507404						6.456168	6.73284	6.807845	6.704985	6.596599	6.600451	(2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene_RT3	HMDB:HMDB32660	C 13H 14O 2S	234.1	12.29	0
D-Glycero-D-manno-heptose_RT1	6.476834	5.353546	5.18221	6.095311	6.521596	5.564913				4.36002					6.617798	5.987004	4.242158	5.368768							D-Glycero-D-manno-heptose_RT1	INCHIKEY:ZHGWJVDOBIMEHL-UHFFFAOYSA-N	C 21H 42O 21	630.2	9.76	0.01
Imiquimod_RT6		7.850838	7.971166	7.566899		7.186038	7.570357	7.552424	7.630032	7.373995		7.263821		7.448042	6.962932	7.409231			7.925641					7.42809	Imiquimod_RT6	HMDB:HMDB14862	C 14H 16N 4	240.1	15.74	0.62
N-Arachidonylmaleimide_RT2		6.737182	6.646684	5.756915	6.542149	6.706163	7.514345	6.561956	7.337143	6.194564	6.926311			5.208797	6.492124				5.846539	5.465711	6.937028	6.78635	6.720883	6.880971	N-Arachidonylmaleimide_RT2	CASNO:876305-42-9	C 24H 35NO 2	369.3	15.42	0.03
Methyl trans-p-methoxycinnamate_RT1								7.20311					6.735845		8.437933										Methyl trans-p-methoxycinnamate_RT1	HMDB:HMDB30752	C 11H 12O 3	192.1	6.16	0.3
Dexmedetomidine HCl (Precedex)_RT2	7.526603	6.451393	7.445684	6.5117	7.745925	6.767861	7.822355	6.980487	6.571872	7.992796	6.564699	6.843674	6.547153	7.654483	7.865279	6.423776	7.599581	6.649028	8.000213	7.901026	8.024972	6.233338	6.284756	6.19161	Dexmedetomidine HCl (Precedex)_RT2	INCHIKEY:VPNGEIHDPSLNMU-RFVHGSKJSA-N	C 13H 17ClN 2	236.1	8.77	0.1
21-Hydroxypregnenolone_RT3								7.694229										6.256217		7.106503					21-Hydroxypregnenolone_RT3	HMDB:HMDB04026	C 21H 32O 3	332.2	13.93	0.59
SQDG 46:10	6.514659	7.372607		6.970312	7.249906			5.647302		4.468934			7.627833						6.825875	4.386579	6.06389	6.437286	5.972451		SQDG 46:10	INCHIKEY:WTDVSXPLYBOEHE-QPHSAXOHSA-N	C 55H 86O 12S	970.6	16.07	0.42
5-Methylthioribose_RT10	6.341397	6.783875	6.514593	4.820244	4.79074		7.154901	7.117759	6.982419		7.221528	7.106387		6.264845	6.695572		6.792006	6.6416	7.960516	7.093641	7.081975	6.94603	7.102834	7.007781	5-Methylthioribose_RT10	HMDB:HMDB01087	C 6H 12O 4S	180	12.43	0.03
NCGC00384668-01!(E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one_RT1								6.678166		6.103582										6.539262		5.815173			NCGC00384668-01!(E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one_RT1	INCHIKEY:VWHYFMQKJYFLCC-DUXPYHPUSA-N	C 19H 20O 5	328.1	7.67	0.7
Avocadyne 4-acetate_RT8		8.985014	8.500324	7.459813	7.033287		8.288303	8.615482	8.588222	8.59944	8.164221	8.679307	6.643492	6.686863	6.797231		8.018119	8.002904		8.40546	8.302501	8.661963	8.055684	8.402828	Avocadyne 4-acetate_RT8	INCHIKEY:FHGZOCAZNHYWAL-UHFFFAOYSA-N	C 19H 34O 4	326.2	16.16	0.07
Cytochalasin Opho_RT5	7.178916		7.513499			6.943412				6.555053				6.909575	6.901935	7.199601	6.752476			7.35114			7.191263	6.547879	Cytochalasin Opho_RT5	HMDB:HMDB35366	C 28H 37NO 4	451.3	15.32	0.61
6E-Octene-2,4-diynoic acid_RT6									8.421629																6E-Octene-2,4-diynoic acid_RT6	INCHIKEY:PLQITNSZGATMPR-NSCUHMNNSA-N	C 8H 6O 2	134	25.61	0.47
7-Diethylamino-3-(4-ethoxyphenyl)coumarin_RT3	8.161375	7.414276	7.373649	7.197592	6.806211		7.156632	7.212335	7.234508	7.358854	6.767415	7.040487		6.922814	6.923922		7.584344	7.433436	7.397691	7.41361	7.327868	7.259872	7.138771	7.170208	7-Diethylamino-3-(4-ethoxyphenyl)coumarin_RT3	CASNO:720673-76-7	C 21H 23NO 3	337.2	15.79	0.09
GUANOSINE_RT1	6.623291	6.511198	6.563859	6.800769	7.47515	7.534708				4.740048			6.434795	6.437999	7.369298	6.281746		6.612741	4.208832						GUANOSINE_RT1	INCHIKEY:NYHBQMYGNKIUIF-UHFFFAOYSA-N	C 10H 13N 5O 5	283.1	0.96	0
Diclofenac Diethylamine_RT5			5.676518	6.832476									7.135458												Diclofenac Diethylamine_RT5	INCHIKEY:ZQVZPANTCLRASL-UHFFFAOYSA-N	C 18H 22Cl 2N 2O 2	368.1	9.56	0.59
1,2-Dihydronaphthalene-1,2-diol_RT2	9.068667	9.156563																							1,2-Dihydronaphthalene-1,2-diol_RT2	HMDB:HMDB60335	C 10H 10O 2	162.1	3.46	0.01
punaglandin 1_RT2													6.908613												punaglandin 1_RT2	INCHIKEY:BSCHSQOJMPJDPL-KYWLMOCBSA-N	C 27H 37ClO 10	556.2	17.93	0.47
MLS002154259-01!BUPIVACAINE HYDROCHLORIDE_RT7	5.83192	5.70377	5.986836	6.076405	4.786736	5.619409	6.271115	6.057111	6.278192	6.537499	6.078757	6.201718		6.181299	5.954557	6.412917	6.735348	6.489774	6.592635	6.414831	6.319556	6.561651	6.324532	5.983262	MLS002154259-01!BUPIVACAINE HYDROCHLORIDE_RT7	INCHIKEY:SIEYLFHKZGLBNX-UHFFFAOYSA-N	C 18H 29ClN 2O	324.2	13.95	0.05
Hesperetin 5,7-O-diglucuronide_RT2		8.790581		8.167029											8.668072	8.868395	8.74728								Hesperetin 5,7-O-diglucuronide_RT2	HMDB:HMDB41744	C 28H 30O 18	654.1	14.7	0.24
Stanozolol-d3_RT1					7.969917									8.058516											Stanozolol-d3_RT1	CASNO:88247-87-4	C 21H 32N 2O	331.3	8.51	0.56
PS(15:1(9Z)/18:2(9Z,12Z))		5.08789		5.288209				5.093236					6.710932			4.625432	5.07862	5.303775		5.308446	5.381575	6.200459	5.668551	5.523423	PS(15:1(9Z)/18:2(9Z,12Z))	INCHIKEY:AIWIBHBAGSYABQ-KGTTTWKDSA-N	C 39H 70NO 10P	743.5	14.55	0.21
1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)	6.502838	6.850141	7.383924	6.689703	7.248701	6.908514	7.776128	8.442762	8.008364	8.397766	8.076166	8.188598	8.311358	8.01562	8.123014	7.282537	7.069474	7.073946	8.100664	8.315519	8.393598	8.250055	8.391298	8.506527	1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)	HMDB:HMDB41173	C 15H 18O 12S	422.1	1.34	0
Palmitoylglycine_RT1		7.915102				8.140664		7.639721	8.032352	8.260683	7.610104	7.788749		8.190686	7.906973		8.530954					7.069483		7.643228	Palmitoylglycine_RT1	HMDB:HMDB13034	C 18H 35NO 3	313.3	9.89	0.59
Pregeijerene_RT7		8.002881		7.959232	8.177491					8.14775	7.752961		7.470324		8.003465	8.007471	8.197079	8.214453	8.243087	8.262719	8.229338	8.209327	8.037866	7.942557	Pregeijerene_RT7	HMDB:HMDB36759	C 12H 18	162.1	25.05	0.02
NCGC00385338-01!4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one_RT3								6.802283			5.163645									5.61808					NCGC00385338-01!4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one_RT3	INCHIKEY:PAIASCMUTMHGHU-UHFFFAOYSA-N	C 28H 32O 13	576.2	16.05	0.56
Zapotidine_RT2																	6.857288		4.199054						Zapotidine_RT2	HMDB:HMDB30383	C 7H 9N 3S	167.1	10.73	0.48
3-ethyl-3-methyl-tridecanoic acid_RT8					8.305664														8.484853						3-ethyl-3-methyl-tridecanoic acid_RT8	INCHIKEY:JZQUUIPHTDDVNQ-UHFFFAOYSA-N	C 16H 32O 2	256.2	22.73	0.55
Cyclobrassinone	7.062459	6.987792	6.950157	7.088663	7.349988	6.777927	6.867575	6.432099	7.051703	7.337307	6.952317	7.337703	6.681327	5.463025	7.077919	7.183058	7.052237	6.94149	6.448118	6.577309	6.074452	6.824824	6.518661	6.733276	Cyclobrassinone	HMDB:HMDB34209	C 11H 8N 2O 2S	232	1.36	0.08
2-(Methylthiomethyl)-3-phenyl-2-propenal_RT6	8.14492	5.95727	8.10553	8.39403	5.687401	6.436854	6.389992	8.440167	6.511239	8.553459	6.704925	8.056276		5.302178	4.544688	5.738252	8.141238	6.224179	8.641248	6.615527	8.323936	6.23529	8.240359	6.33401	2-(Methylthiomethyl)-3-phenyl-2-propenal_RT6	HMDB:HMDB37166	C 11H 12OS	192.1	20.69	0.08
16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT4														7.351426											16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT4	INCHIKEY:CZGFLAQOJPXVRV-FLVROIOLSA-M	C 24H 31O 9	463.2	8.25	0.47
Terodiline hydrochloride_RT5			7.172952	6.967438	6.895751	6.970224	8.136434	7.429439	7.5265	7.165739	7.154634	7.295097		7.110194	7.07936	7.454743	7.674094	7.174929	7.426846	7.53121	7.404891	7.639138	7.271562	7.122941	Terodiline hydrochloride_RT5	HMDB:HMDB42025	C 20H 28ClN	317.2	12.82	0
PS(15:1(9Z)/0:0)_RT4							5.814163	5.454499	5.308475		6.601706										5.575936		4.890908		PS(15:1(9Z)/0:0)_RT4	INCHIKEY:OOFVILSDFIYUCR-MGBKSAOESA-N	C 21H 40NO 9P	481.2	10.26	0.16
Spheroidene									7.072791					5.938977					4.547867						Spheroidene	INCHIKEY:FJOCMTHZSURUFA-AXYGSFPTSA-N	C 41H 60O	568.5	13.31	0.57
Palmitamide_RT5	7.538876	7.437726	7.49457	7.142709	7.052323	6.841407	7.481753	7.706355	7.543682	7.740075	7.421205	7.661425	7.288825	7.392853	7.467059	7.263816	7.507694	7.55122	7.655568	7.786096	7.824329	7.795206	7.848963	7.727304	Palmitamide_RT5	CASNO:629-54-9	C 16H 33NO	255.3	16.11	0
12-hydroxy-8E,10E-heptadecadienoic acid_RT4	6.344401	7.059875	6.657923	6.812597	6.312485	6.823225	6.448624	6.614572	6.521964	7.059862	5.531733	6.390833	6.464406	6.993621	6.696964	6.848066	7.155853	7.006459	6.842512	6.748208	6.595601	6.683347	6.91581	6.557248	12-hydroxy-8E,10E-heptadecadienoic acid_RT4	INCHIKEY:INVCGLRLLKLTGP-SIGMCMEVSA-N	C 17H 30O 3	282.2	10.91	0.51
Cichoriin_RT2	6.492773	8.17775	6.282673	6.527148	6.480683	6.064873	5.601337		5.202116					5.85263	6.34656	6.186335	6.114755	5.432762	5.709755	4.97298					Cichoriin_RT2	HMDB:HMDB30821	C 15H 16O 9	340.1	7.55	0
Artonin D_RT1		6.365356	6.494514	5.776047	5.046252								5.118744	5.765466	4.776837		6.417154								Artonin D_RT1	HMDB:HMDB35961	C 40H 36O 10	676.2	8.79	0.16
Acipimox_RT7	6.919674	7.081465	7.0705	7.068111	7.379181	7.24909	8.567451	8.510058	8.155477	8.262951	8.244856	8.087542	7.811085	7.905684		8.651885	8.738566	8.4286		8.408173		8.612154	8.552911	8.355787	Acipimox_RT7	CASNO:51037-30-0	C 6H 6N 2O 3	154	14.85	0
Myristyl sulfate_RT6	7.072678	7.020907	7.421968		6.936473	6.848324										7.198802		6.548222	6.677227						Myristyl sulfate_RT6	CASNO:4754-44-3	C 14H 30O 4S	294.2	15.21	0
Estradiol, di(dimethylethylsilyl-)_RT3																	6.487295	7.856742							Estradiol, di(dimethylethylsilyl-)_RT3	CASNO:62365-38-2	C 26H 44O 2Si 2	444.3	12.21	0.2
8E-Hexadecenyl acetate_RT12																						7.925515			8E-Hexadecenyl acetate_RT12	INCHIKEY:GUUHMNNQEULCRL-MDZDMXLPSA-N	C 18H 34O 2	282.3	20.95	0.47
PE(16:0/17:1(9Z))_RT3		8.086522	7.501316		6.34602	7.191859				7.460609		7.728938	6.278975	6.960892			7.214053	7.064847					6.893256	6.678962	PE(16:0/17:1(9Z))_RT3	INCHIKEY:CBDUTJYWWDMHBN-HZVSPZAISA-N	C 38H 74NO 8P	703.5	15.56	0.27
dihydroquercetin_RT7			8.628432					8.923392		8.959345		8.151006		7.96458					9.072602	8.845811					dihydroquercetin_RT7	INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N	C 15H 12O 7	304.1	7.85	0.3
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))_RT2																					6.766109			7.352043	PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))_RT2	HMDB:HMDB09668	C 49H 84NO 8P	845.6	15.93	0.52
Acidissiminol_RT2															6.464762										Acidissiminol_RT2	HMDB:HMDB38618	C 25H 31NO 3	393.2	8.5	0.47
6a,12b-Dihydro-3,10,11,12-tetrahydroxy-6-(3,4,5-trihydroxyphenyl)-[2]benzopyrano[3,4-c]benzopyran-8(6H)-one_RT2							7.599758	6.785417	6.806739	6.551006		4.577117										6.750825			6a,12b-Dihydro-3,10,11,12-tetrahydroxy-6-(3,4,5-trihydroxyphenyl)-[2]benzopyrano[3,4-c]benzopyran-8(6H)-one_RT2	INCHIKEY:FDVGUFRMRNGBAK-HBGVWJBISA-N	C 22H 16O 10	440.1	15.11	0
PG(P-20:0/15:1(9Z))							5.887299	6.640577	5.869866										6.100652		6.774051		6.843097	6.776203	PG(P-20:0/15:1(9Z))	INCHIKEY:QUCCPBHCOAOGTB-CIVPIECBSA-N	C 41H 79O 9P	746.5	17.55	0.05
Lansimide 3_RT1	7.686161	7.665359	7.887011	7.730344	7.998508	7.867135	6.539555	7.90283	7.007838	6.351337	5.556562	4.931167		8.667365	7.993897	7.871055	8.068193	7.97749	7.91986	8.18665	8.444795	7.050107	6.588003	5.320023	Lansimide 3_RT1	HMDB:HMDB29858	C 19H 21NO 3	311.2	1.26	0.04
TMC-1C	7.373148	7.353754	7.387613	7.4684	7.15021	7.270239	6.521478	6.456012	6.902554	4.715564	6.672879	6.885744	6.436944	6.978696	8.509562	7.152264		8.532597		6.799771	6.618911	6.325209	6.795469	5.246633	TMC-1C	INCHIKEY:WDPVYGCEBGDANZ-CXLBDHTJSA-N	C 30H 38N 2O 7	538.3	10.65	0.54
Demecarium			6.420743		6.739111					6.426606				6.570761			6.166447			6.258629					Demecarium	HMDB:HMDB15079	C 32H 52N 4O 4	556.4	17	0.91
DGTS 26:1_RT4									7.021252																DGTS 26:1_RT4	INCHIKEY:FASWKTHNCIEXTM-BSYVCWPDSA-N	C 36H 67NO 7	625.5	13.05	0.47
Pinacidil_RT1							7.277816		7.112323			6.975736													Pinacidil_RT1	CASNO:60560-33-0	C 13H 19N 5	245.2	1.21	0.04
Olitorin_RT2	4.285325	4.781917	5.48786		6.055298	5.996702	5.605399	6.131358		5.81454	6.513804	6.189596		6.16605	5.427666	5.155769	4.747577	5.856015	5.544918	5.718652	5.711577	6.334911	4.574265	6.188861	Olitorin_RT2	HMDB:HMDB34361	C 35H 52O 14	696.3	12.73	0.68
2,8-Dihydroxyquinoline-beta-D-glucuronide _RT2	6.66862					6.537796		7.463449							6.218557		5.215187	4.964004			7.827658				2,8-Dihydroxyquinoline-beta-D-glucuronide _RT2	HMDB:HMDB11658	C 15H 15NO 8	337.1	4.02	0.89
PG(P-16:0/16:1(9Z))									5.305891										6.650205						PG(P-16:0/16:1(9Z))	INCHIKEY:CIQXNUVMZXADFV-IPHPUKPPSA-N	C 38H 73O 9P	704.5	10.89	0.5
2,3-dinor, 6-keto-PGF1alpha_RT1	7.920514	7.869121	7.912706	7.936906	7.72279	8.019216	6.742699		7.552909	6.908177	5.569461	6.731345	7.592023	8.777905	8.599854	7.51812	7.989322	7.783735	7.147854	6.952253	7.426259	7.026901	7.555514	4.757528	2,3-dinor, 6-keto-PGF1alpha_RT1	INCHIKEY:DNKGWNLXBRCUCF-NLOSNHEGSA-N	C 18H 30O 6	342.2	7.76	0.05
9Z-Octadecene-12,14-diynoic acid_RT6		6.377828																	5.420789		6.350428				9Z-Octadecene-12,14-diynoic acid_RT6	INCHIKEY:FCCQJXSEMADYEB-KTKRTIGZSA-N	C 18H 26O 2	274.2	12.02	0.36
Muconic dialdehyde_RT5			6.831349		6.590961									6.798786											Muconic dialdehyde_RT5	INCHIKEY:NDCAAPXLWRAESY-ZPUQHVIOSA-N	C 6H 6O 2	110	13.74	0.64
Methylgingerol_RT5				7.20961			7.173083	7.339845				8.183089										8.187128	7.618821	7.873466	Methylgingerol_RT5	HMDB:HMDB29852	C 18H 28O 4	308.2	8.96	0.01
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one_RT7		9.287997	9.263633		9.372962	9.101627																			(4R,7R)-4-isopropenyl-7-methyloxepan-2-one_RT7	INCHIKEY:DNWZWUWUDAGNJB-RKDXNWHRSA-N	C 10H 16O 2	168.1	22.61	0.03
2-Chloromaleylacetate_RT13				6.630123			8.443886		8.728595												7.823686				2-Chloromaleylacetate_RT13	HMDB:HMDB60347	C 6H 5ClO 5	192	26.04	0.05
8E-Dodecen-1-ol_RT9									7.747283						7.901657								7.994062		8E-Dodecen-1-ol_RT9	INCHIKEY:YEQONIQGGSENJQ-SNAWJCMRSA-N	C 12H 24O	184.2	26.79	0.64
MLS002222153-01!41372-20-7	6.08681	6.125986	6.005526	6.599141	6.321954	6.190038							6.428939	6.487248	6.995471	6.115725	5.902979	6.147506							MLS002222153-01!41372-20-7	INCHIKEY:DQQCJDBYNZMPOA-FFXKMJQXSA-N	C 17H 20ClNO 3	321.1	0.96	0
(-)-Dioxibrassinin			6.927781					5.298662		4.383276			5.516833	6.402511	6.96972		4.789549				6.2705		4.94851		(-)-Dioxibrassinin	HMDB:HMDB38634	C 11H 12N 2O 2S 2	268	2.74	0.1
Tarasaponin I_RT1	6.200123	5.498915	5.476978	6.124907	6.078966	6.095437					5.783798	5.919963		6.010367	6.432359	6.216258	6.31281	6.163889	4.639049	5.395931	5.868671	4.90688	5.78907	4.693094	Tarasaponin I_RT1	HMDB:HMDB40856	C 47H 74O 18	926.5	9.59	0.03
MLS000697602-01!_RT1	5.561502	5.37543	7.401945	6.042301	6.258813	6.452212	6.88698	6.847865	6.951753	8.157991	8.014518	6.966519	6.370891	8.080264	6.476475	5.665528	7.577627	6.949987	6.286381	8.020111	6.701377	8.099064	6.918768	6.781494	MLS000697602-01!_RT1	INCHIKEY:LWZACZCRAUQSLH-UHFFFAOYSA-N	C 20H 16O 6	352.1	1.23	0.31
Citronellic acid_RT4			9.161695										9.013932		9.140734										Citronellic acid_RT4	HMDB:HMDB35837	C 10H 18O 2	170.1	4.72	0.15
omega-hydroxy myristic acid_RT2			4.97216	5.687871	5.345633		6.31163	6.277506	5.878119	6.260061	6.221362	6.034856				5.246228	5.342281	5.299568	6.021766	6.230836	6.014422	6.180948	5.59401	6.272669	omega-hydroxy myristic acid_RT2	INCHIKEY:JOSXCARTDOQGLV-UHFFFAOYSA-N	C 14H 28O 3	244.2	14.84	0
L-Targinine_RT5													8.785439												L-Targinine_RT5	HMDB:HMDB29416	C 7H 16N 4O 2	188.1	6.61	0.47
Epoxiconazole_RT1			4.87437								5.088063		5.660927	6.412666	5.669158	4.975864	6.14486	6.46577	6.276843	6.221216	5.571647		5.473329		Epoxiconazole_RT1	CASNO:135319-73-2	C 17H 13ClFN 3O	329.1	1.31	0
2-Undecyl-4(1H)-quinolinone N-oxide_RT3																						6.816534			2-Undecyl-4(1H)-quinolinone N-oxide_RT3	HMDB:HMDB32995	C 20H 28NO 2	314.2	16.15	0.47
Neohesperidin dihydrochalcone_RT1	5.881404	6.897155	6.861213	7.063095	6.773655								6.205463		5.888168	6.086706	6.765931	5.830461							Neohesperidin dihydrochalcone_RT1	HMDB:HMDB30542	C 28H 36O 15	612.2	8.61	0.02
PA(22:4(7Z,10Z,13Z,16Z)/19:1(9Z))_RT3														5.930147	6.294576										PA(22:4(7Z,10Z,13Z,16Z)/19:1(9Z))_RT3	INCHIKEY:KGNLLMZIPIQVPO-OXUIEVQWSA-N	C 44H 77O 8P	764.5	18.66	0.04
PD 173074_RT2									6.826968																PD 173074_RT2	CASNO:219580-11-7	C 28H 41N 7O 3	523.3	14.3	0.47
Methotrexate_RT1	6.423832							6.267205	6.461428		6.330049									6.57489	6.051266				Methotrexate_RT1	CASNO:59-05-2	C 20H 22N 8O 5	454.2	9.34	0.32
Epoxyfumitremorgin C_RT3	7.982065	6.766346	6.445165	6.448608	7.245207	6.908615	7.586515	7.495965	7.538943	8.056217	7.541826	7.843681	6.578019	6.519894	6.868756	6.879614	6.341772	6.174492	7.619676	7.265158	7.620177	7.606482	6.830812	7.18984	Epoxyfumitremorgin C_RT3	HMDB:HMDB38643	C 22H 23N 3O 4	393.2	8.99	0.01
Peonidin 3-O-(acetylglucoside)							5.175024	6.562883	5.817704	5.782996	6.718073	5.629283		5.04988	5.387352				6.675475	4.643485	4.466441	6.505962	6.584193	6.634412	Peonidin 3-O-(acetylglucoside)	INCHIKEY:MBSKDCPWFSMEFD-WKKMNAASSA-O	C 24H 25O 12	505.1	1.3	0
8-hydroxymirtazapine_RT2	7.658813	7.550379	7.626826	7.806348	7.471756	7.491881		4.48006	4.825826	6.877733	5.322534		6.846844	6.743672	7.697327	7.538233	7.401121	7.01903	7.084107						8-hydroxymirtazapine_RT2	HMDB:HMDB60957	C 17H 19N 3O	281.2	2.82	0
Phthalide_RT2									7.572848	7.723124			7.139525				7.514976	7.552045		7.690068		7.743586	7.702193	7.685435	Phthalide_RT2	HMDB:HMDB32469	C 8H 6O 2	134	10.49	0.08
Fenpyroximate							5.347004	4.84681	6.30768	5.943024	6.481537	6.236931								6.080471	6.708689	6.517028	6.321623	5.898255	Fenpyroximate	CASNO:111812-58-9	C 24H 27N 3O 4	421.2	11.03	0
Cincassiol B_RT3	6.66561			5.145002	5.764571	5.204115			5.131637	4.704565				6.276634	5.710585		5.41924	5.737888					5.341829		Cincassiol B_RT3	HMDB:HMDB36855	C 20H 32O 8	400.2	18.98	0.42
Kaempferol 3-(4'',6''-diacetylglucoside)-7-rhamnoside	6.575455	6.460002	6.528564	6.807139	6.710153	6.503378	4.8012		5.206436	5.456468	5.122717	4.890341				6.975101	7.012265	6.778426							Kaempferol 3-(4'',6''-diacetylglucoside)-7-rhamnoside	INCHIKEY:HBNFLLJEFIGGHR-PDWQBGMDSA-N	C 31H 34O 17	678.2	8.34	0
PA 41:4	4.710505				5.289143	5.175344			5.138653											6.606748	7.062212		6.659257		PA 41:4	INCHIKEY:ZPHHEFCZFFRNST-UCYOQOQDNA-N	C 44H 79O 8P	766.6	15.12	0.15
Sphingofungin E_RT9							5.749197					6.365155				6.41783					6.752685				Sphingofungin E_RT9	INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N	C 21H 39NO 7	417.3	17.31	0.71
Lonchocarpol B							8.346692	8.511845	8.404771	8.586356	8.58386	8.487125	7.061054	6.67526	6.545199	7.259905	6.839742	6.450822	8.573494	8.3658	8.099828	8.398025	8.309522	8.361543	Lonchocarpol B	INCHIKEY:HSPZURODGUDKAX-UHFFFAOYSA-N	C 25H 30O 7	442.2	13.35	0
2-amino-tridecanoic acid_RT2	6.981296	6.938884	6.9455	6.856714	6.723811													7.141513				6.865214			2-amino-tridecanoic acid_RT2	INCHIKEY:JZXHUPALAOUFMA-UHFFFAOYSA-N	C 13H 27NO 2	229.2	15.78	0.03
L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid_RT9		8.363564	8.401558	8.342444	8.453171	8.202373	8.826068		8.656088		8.587437	8.627272	8.038305	8.220656	8.342291	8.639503	8.907841	8.658945	8.764282			8.754543	8.778626		L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid_RT9	HMDB:HMDB29425	C 6H 11NO 3	145.1	20.75	0.71
Phthalic anhydride_RT7	9.620752		9.846666																		10.05246	9.970942			Phthalic anhydride_RT7	CASNO:85-44-9	C 8H 4O 3	148	26.89	0.46
1-Isopropyl-3-methylbenzene_RT6	8.394403		8.516963		8.488968					8.622707					8.358008										1-Isopropyl-3-methylbenzene_RT6	HMDB:HMDB37051	C 10H 14	134.1	22.59	0.46
Oleuropein_RT1		5.90832		6.382226		6.148492	6.555199	5.857722	5.836214	5.535535	6.197836	5.221875			5.659699					5.239165		4.267227	4.961173		Oleuropein_RT1	CASNO:32619-42-4	C 25H 32O 13	540.2	8.16	0.05
Tetrahydrodipicolinate_RT1	6.642953	6.361337	6.595027	6.440695	6.867475	6.624993	6.13251	6.000935	5.891484	6.15905	4.813792	5.811747	6.626238	6.661083	6.817044	6.581863	6.539015	6.48907	6.43137	6.302444	6.25887	5.941864	5.980343	4.853021	Tetrahydrodipicolinate_RT1	HMDB:HMDB12289	C 7H 9NO 4	171.1	1.05	0
Cys(Trioxidation)-Phe			4.919047										5.851259							7.303555	4.936075		5.366859		Cys(Trioxidation)-Phe	INCHIKEY:LBYRGYKTABAIBV-UHFFFAOYSA-N	C 12H 16N 2O 6S	316.1	1.23	0.45
6-deoxyerythronolide B_RT9							7.294157		7.554816		6.610046	7.599174					7.899975	6.902896	7.821268		7.828404				6-deoxyerythronolide B_RT9	INCHIKEY:HQZOLNNEQAKEHT-IBBGRPSASA-N	C 21H 38O 6	386.3	16.49	0.14
2-ene-Valproic acid_RT3						9.273571																			2-ene-Valproic acid_RT3	HMDB:HMDB13902	C 8H 14O 2	142.1	8.81	0.47
PE 26:5																							6.745383		PE 26:5	INCHIKEY:NQPAYRPSWFHSOV-SSNXRVKKNA-N	C 31H 52NO 8P	597.3	12.43	0.47
14alpha-Hydroxypaxilline_RT2							6.197671	6.230153	6.694574	5.984192		4.554825							5.674995	5.901587		5.589251		4.707441	14alpha-Hydroxypaxilline_RT2	HMDB:HMDB40978	C 27H 33NO 5	451.2	12.48	0
Schizotenuin F	4.636339		6.154792	5.715065	6.054416	4.90425							5.384644	5.692997	7.1601			5.305243							Schizotenuin F	HMDB:HMDB34585	C 28H 24O 12	552.1	7.64	0.01
3''-Chloro-3''-deoxytriphasiol_RT2		6.896871			6.111511																				3''-Chloro-3''-deoxytriphasiol_RT2	HMDB:HMDB41136	C 19H 23ClO 5	366.1	11.07	0.51
MLS001075464-01!_RT4							5.901007	5.315348											5.292279	6.079593	6.29484	5.964845	5.956133		MLS001075464-01!_RT4	INCHIKEY:TYGRXAJQXDHCSJ-OYKVQYDMSA-N	C 23H 27N 3O 3	393.2	12.8	0.01
diginatigenin_RT1			6.4389		5.947034								5.514386	6.499763	6.695757	6.225292	4.785632		6.182106	5.699217	6.166965	6.117762	6.130636		diginatigenin_RT1	INCHIKEY:DICIZKAHXOVVHI-BOYBCVSISA-N	C 23H 34O 6	406.2	11.47	0.07
MLS002172464-01!L-703,606 oxalate salt hydrate_RT7	6.21007	6.266967	6.599411	6.233413	6.310599	6.446259	5.398154	5.190243		5.565005	5.357485	5.490628	6.246278	6.35066	6.574576	6.080451	6.576961	6.338172	5.763089	5.457637	5.26806	5.609637	5.090896	5.550721	MLS002172464-01!L-703,606 oxalate salt hydrate_RT7	INCHIKEY:NJAUFRHNYIJKDW-AJUXDCMMSA-N	C 29H 33IN 2O 5	616.1	20.77	0
N-oleoyl histidine_RT6						8.144391									8.302709										N-oleoyl histidine_RT6	INCHIKEY:QJFAABXOMYWNGP-DYYZXQNHSA-N	C 24H 41N 3O 3	419.3	26.99	0.55
9-hydroxy-10E-octadecen-12-ynoic acid_RT11	7.909899																								9-hydroxy-10E-octadecen-12-ynoic acid_RT11	INCHIKEY:AUBZNAUZNGCKAN-SDNWHVSQSA-N	C 18H 30O 3	294.2	11.89	0.47
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]-_RT5									6.719869		5.867484	6.862692									7.116886		7.051281	6.817222	Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]-_RT5	CASNO:253688-61-8	C 26H 27N 5O 6S	537.2	18.69	0.34
5,6,14-triacetoxy-3-benzoyloxy-8,15-dihydroxy-9-oxojatropha-6(17),11E-diene_RT1	6.878582	6.991952	4.527925	5.333033		6.66091	6.738081	5.933289	6.556051		5.520292	6.834196	6.897258	7.389001	6.616354	7.190496	6.868112	6.841544		6.786742	6.725022		7.135511	6.559619	5,6,14-triacetoxy-3-benzoyloxy-8,15-dihydroxy-9-oxojatropha-6(17),11E-diene_RT1	INCHIKEY:WWNWMZIUAQDDRB-JDPONFRRSA-N	C 36H 48O 11	656.3	9.48	0.58
Cyclotetrasiloxane, octamethyl-_RT4		8.1839																							Cyclotetrasiloxane, octamethyl-_RT4	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	3.22	0.47
Tephcalostan B	7.052089	7.023355	7.013276	7.30986	6.902962	6.932835	7.544546	7.544418	7.560455	8.122673	7.620153	8.008813				7.162316	6.864295	6.800123	7.028792	7.27636	7.023937	4.611876	4.631741	6.802405	Tephcalostan B	INCHIKEY:XRNDFPSMTRXUIT-UHFFFAOYSA-N	C 20H 12O 6	348.1	7.88	0
MGDG 28:2_RT3				6.806754			6.403989						9.35575						6.821088	6.344123		6.889616	6.970564		MGDG 28:2_RT3	INCHIKEY:KTHGVMNYNVLHER-UMEQFUKXSA-N	C 37H 66O 10	670.5	15.85	0.58
3-Hydroxy-10'-apo-b,y-carotenal_RT1											6.741262						6.86847		6.685686						3-Hydroxy-10'-apo-b,y-carotenal_RT1	HMDB:HMDB39019	C 27H 36O 2	392.3	9.14	0.65
Sulfanilamide_RT1		6.850099		7.120638			8.284574	9.272849	8.010778	8.269627		9.247619				7.77425	7.969202	6.972177	7.549552	7.786767	7.889488	9.249266	9.144442	7.983514	Sulfanilamide_RT1	CASNO:63-74-1	C 6H 8N 2O 2S	172	1.12	0
14,15-LTE4_RT1	6.301092				6.706417										6.754705			6.157748							14,15-LTE4_RT1	INCHIKEY:JLJNENVYAVKECZ-HRXVJLLUSA-N	C 23H 37NO 5S	439.2	7.26	0.71
Maytenin_RT3							6.287424			6.924944									6.000746	6.525435		6.213177		5.567326	Maytenin_RT3	INCHIKEY:WSTYNZDAOAEEKG-JCNSEWGNSA-N	C 28H 36O 3	420.3	17.53	0.47
MLS001332590-01!Melengestrol acetate2919-66-6_RT3	7.438958	6.973264	7.705865	7.127845	7.339239	7.361787		7.310677			7.267253					7.507519			6.945747		7.449035				MLS001332590-01!Melengestrol acetate2919-66-6_RT3	INCHIKEY:UDKABVSQKJNZBH-DWNQPYOZSA-N	C 25H 32O 4	396.2	15.29	0.12
3alpha-Hydroxyoreadone_RT1	7.189754	7.087757	7.094854	7.125889	6.893464	6.681751	5.129637	6.803092	6.888895	7.16119	4.857403	6.692764	6.690999	7.267125	7.315492	7.02467		7.244157	6.985648	7.171735	7.07656	7.163298	6.743262	6.688366	3alpha-Hydroxyoreadone_RT1	HMDB:HMDB36047	C 14H 20O 4	252.1	9.51	0.62
PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))							5.752972	6.180834	4.839288						5.215414	4.944679			5.515401	6.458237	6.516283	5.927424	6.535307	5.087156	PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))	HMDB:HMDB09149	C 41H 74NO 7P	723.5	14.39	0
Antipain_RT2	6.88935	6.790394		6.999726	6.916984	6.994814	6.822366	6.90428	6.70529	6.467245	6.523125	6.657152	7.09004	7.30187		6.662469	6.530621	6.89606	7.055739	6.807051	6.659218	6.663389	6.754765		Antipain_RT2	CASNO:37691-11-5	C 27H 44N 10O 6	604.3	9.78	0.56
Desethylatrazine_RT5				8.703222									8.711649		8.655218										Desethylatrazine_RT5	CASNO:6190-65-4	C 6H 10ClN 5	187.1	7.47	0.1
Metoclopramide	4.356138						6.602883	6.447736	6.375429	7.395273	6.962005	6.775578			4.558189			5.26739	6.434898	6.21318	6.637409	6.789397	5.825331	6.386039	Metoclopramide	CASNO:364-62-5	C 14H 22ClN 3O 2	299.1	10.26	0
Pelargonidin 3,7-di-glucoside_RT3				7.731037																					Pelargonidin 3,7-di-glucoside_RT3	INCHIKEY:WPXSQNMAMZEQBN-FYGDLOOMSA-O	C 27H 31O 15	595.2	11.31	0.47
12S-acetoxy-punaglandin 2_RT3			6.756024		6.828409											6.720783		6.777918							12S-acetoxy-punaglandin 2_RT3	INCHIKEY:QCXWMBWSNWERAP-OSOZVZRNSA-N	C 29H 41ClO 11	600.2	9.75	0.28
Marmesin rutinoside_RT4								6.904189				5.726937								5.533362					Marmesin rutinoside_RT4	HMDB:HMDB41413	C 26H 34O 13	554.2	16.08	0.55
1alpha,25-dihydroxy-3-deoxy-19-nor-22-oxavitamin D3 / 1alpha,25-dihydroxy-3-deoxy-19-nor-22-oxacholecalciferol_RT4			5.054013				6.080544		6.677756	6.357409	5.391834						5.906657		5.3196	5.305495	6.596763		6.900882		1alpha,25-dihydroxy-3-deoxy-19-nor-22-oxavitamin D3 / 1alpha,25-dihydroxy-3-deoxy-19-nor-22-oxacholecalciferol_RT4	INCHIKEY:RTFHONCBOHAFCK-UTLSPHFGSA-N	C 25H 42O 3	390.3	17.54	0.4
Cys-Cys_RT4			7.380586	7.529935		7.330682		6.92587	6.765426	6.349011				7.234196	7.233297		8.291803		7.297917	7.497097	7.366628	6.85316	7.065903		Cys-Cys_RT4	INCHIKEY:OABOXRPGTFRBFZ-UHFFFAOYSA-N	C 6H 12N 2O 3S 2	224	13.79	0.59
PyroGlu-Cys-Lys_RT2			7.157447																						PyroGlu-Cys-Lys_RT2	INCHIKEY:NQWXLDZURJUPMK-UHFFFAOYSA-N	C 14H 24N 4O 5S	360.1	3.45	0.47
p-Bromophenylacetic acid_RT9							4.828534	5.570395	6.244658	6.654756	4.807396											6.676147	6.489654	6.272058	p-Bromophenylacetic acid_RT9	CASNO:1878-68-8	C 8H 7BrO 2	214	29.02	0
NCGC00169514-02!(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one_RT4					7.739753					8.148453				8.555381	7.923595	8.754345		7.494991	8.410152	8.153765		7.531833	8.043839		NCGC00169514-02!(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one_RT4	INCHIKEY:AIULWNKTYPZYAN-GOSISDBHSA-N	C 21H 34O 4	350.2	11.62	0.48
Homosalate_RT3	4.358439	7.461725	7.151812				5.354758	5.481494	6.26491	5.77204		6.580348			4.595493		4.876389	5.011733	4.190018	6.365355	4.850585	5.736606			Homosalate_RT3	INCHIKEY:WSSJONWNBBTCMG-UHFFFAOYSA-N	C 16H 22O 3	262.2	16.17	0.11
2-O-Methylcytosine_RT9	7.352263	7.596815	7.256399	8.866005	7.345962	7.475672	7.57018	8.65603	8.554212	7.493636	7.573117	8.498302	6.612633			8.625322	7.525077	7.522401	8.865976	8.806609	7.565566	8.776066	8.689827	7.515116	2-O-Methylcytosine_RT9	HMDB:HMDB04339	C 5H 7N 3O	125.1	20.75	0.02
1,1,6-Trimethyl-1,2-dihydronaphthalene_RT3		6.6183	6.950071	7.354484	7.349324	7.292357	7.210802		6.909168	7.266943	7.0636	7.086098		7.009502	7.103059			7.285065		6.691066	7.279416	7.080621	7.112544	6.90437	1,1,6-Trimethyl-1,2-dihydronaphthalene_RT3	INCHIKEY:RTUMCNDCAVLXEP-UHFFFAOYSA-N	C 13H 16	172.1	11.32	0.27
N-Acetyl-D-galactosaminitol_RT3											4.811305			5.092133	5.493198		6.704777		4.239658	3.947023					N-Acetyl-D-galactosaminitol_RT3	CASNO:10486-91-6	C 8H 17NO 6	223.1	10.69	0.4
Blumenol C glucoside_RT1				6.809494		6.811847							6.804605	6.807233				6.547488							Blumenol C glucoside_RT1	HMDB:HMDB40668	C 19H 32O 7	372.2	7.25	0.04
Sulfasalazine	6.914224				6.914128												6.819663								Sulfasalazine	CASNO:599-79-1	C 18H 14N 4O 5S	398.1	1.35	0.66
lysoDGTS 22:6_RT2		6.646627															6.166784								lysoDGTS 22:6_RT2	INCHIKEY:TVULBRZJPSBHNJ-BUHCESQUNA-N	C 32H 51NO 6	545.4	14.98	0.53
(22E)-(24S)-1alpha,24,25-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24,25-trihydroxy-22,23-didehydrocholecalciferol_RT7		7.749516		7.586938		7.711596		8.95637												5.708025	4.935783	7.978836			(22E)-(24S)-1alpha,24,25-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24,25-trihydroxy-22,23-didehydrocholecalciferol_RT7	INCHIKEY:IALMJJYXOVCTDM-CPDHDOIESA-N	C 27H 42O 4	430.3	14.03	0.57
His-Phe_RT3	6.472341		4.900443		6.143229		6.847116	7.350015	6.505799		5.044383	6.957544				5.906256			7.335563	6.996804	7.11117	7.079749	6.689786	6.998994	His-Phe_RT3	INCHIKEY:XMAUFHMAAVTODF-UHFFFAOYSA-N	C 15H 18N 4O 3	302.1	16.14	0
NCGC00160200-01!FOLIOSIDINE ACETONIDE	6.476778		5.09302	6.10124	5.746607	5.863451				4.984136				5.219311	5.745026	6.177006	6.577834	6.841696	4.969714	4.313746	4.836301				NCGC00160200-01!FOLIOSIDINE ACETONIDE	INCHIKEY:HFXBOPGUQAUMHA-UHFFFAOYSA-N	C 19H 25NO 5	347.2	1.17	0
PG(P-16:0/13:0)									5.445216										6.375461						PG(P-16:0/13:0)	INCHIKEY:ZRWUZLVSNTVIHD-BNNUBUKUSA-N	C 35H 69O 9P	664.5	13.32	0.51
Azorubine_RT3							5.755192	6.38791	5.449872	5.526553									5.4744	4.801562	5.295547		4.624153		Azorubine_RT3	HMDB:HMDB36795	C 20H 14N 2O 7S 2	458	5.49	0
Diplodiatoxin_RT11			6.478762													7.196439						7.263922		6.922637	Diplodiatoxin_RT11	HMDB:HMDB31471	C 18H 28O 4	308.2	14.87	0.16
1-Nitronaphthalene-5,6-oxide_RT1	6.498189	6.561163	7.536167	7.434023	7.020266	7.212655	7.28571	8.076498	7.432055	7.7608	7.88762	7.537371	8.282083	8.091822	7.985633	7.403501	8.175258	8.06601	8.072416	8.032969	8.285558	7.941478	8.432911	8.406352	1-Nitronaphthalene-5,6-oxide_RT1	HMDB:HMDB60331	C 10H 7NO 3	189	1.44	0
Dodecanedioic acid_RT8								6.722561																	Dodecanedioic acid_RT8	CASNO:693-23-2	C 12H 22O 4	230.2	17.51	0.47
PS(P-18:0/14:1(9Z))_RT1									6.21849										6.962519						PS(P-18:0/14:1(9Z))_RT1	INCHIKEY:YNBXSSOSCSLEHH-BAZVANJSSA-N	C 38H 72NO 9P	717.5	11.13	0.51
(3S)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan_RT3	5.755433	5.298608	5.865895	4.84849	5.797703	5.722682		6.106914	5.318622	5.935428	5.894726	6.205928	5.538113	6.014132	6.24333	5.017681	5.907816	6.39369	6.626889	6.276915	6.462218	4.983328	5.003696		(3S)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan_RT3	INCHIKEY:WLBRDEZXTKMHFM-LLVKDONJSA-N	C 19H 22O 7	362.1	10.28	0.02
3-Methyl-1-phenyl-3-pentanol_RT9	7.960819																								3-Methyl-1-phenyl-3-pentanol_RT9	HMDB:HMDB31731	C 12H 18O	178.1	28.33	0.47
cis-3-Hexenyl tiglate_RT3			8.725381	8.644936		8.493867	8.720749	8.795883	8.634428		8.527974	8.641731		8.575438		8.656911		8.729858		8.925573	8.914843	8.880208	8.79027	8.67887	cis-3-Hexenyl tiglate_RT3	HMDB:HMDB38279	C 11H 18O 2	182.1	11.01	0.3
Norethindrone_RT2		7.49985	6.584058	7.342113		7.369352		8.210474										7.605337			7.789148				Norethindrone_RT2	CASNO:68-22-4	C 20H 26O 2	298.2	15.5	0.71
Nb-Pentacosanoyltryptamine	6.635719	6.215732	6.863297	5.464902	7.065722	6.444985	5.729327	6.915225	6.66248	6.086804	5.841682	5.989215	6.261402	6.631425	6.615393	6.545837	7.052462	6.822016	6.951517	7.147726	6.625019	6.525139	6.711905	6.023073	Nb-Pentacosanoyltryptamine	HMDB:HMDB40820	C 35H 60N 2O	524.5	10.98	0.29
Eriodictyol 7-(6-galloylglucoside)_RT3			5.357693												6.556151										Eriodictyol 7-(6-galloylglucoside)_RT3	HMDB:HMDB39921	C 28H 26O 15	602.1	8.94	0.5
DGTS 25:3													5.732458	6.355194	6.092146		4.86868	5.905211	4.194862						DGTS 25:3	INCHIKEY:WAHBZIZXACDCHB-JJIYWPTGSA-N	C 35H 61NO 7	607.4	14.51	0
6,9,12,15,18,21-Tetracosahexaenoic acid_RT6														7.527229										7.848589	6,9,12,15,18,21-Tetracosahexaenoic acid_RT6	HMDB:HMDB13025	C 24H 35O 2	355.3	16.35	0.54
Ethyl aconitate_RT3																			6.822373						Ethyl aconitate_RT3	HMDB:HMDB40275	C 8H 10O 6	202	8.76	0.47
8-Methyldihydrochelerythrine_RT3		6.790983				6.706505	7.036246		7.118063	6.878955	6.766961	7.007204	7.075886			6.715204	6.83015	7.027059	6.585923		7.159741	7.000795	6.83704	7.016706	8-Methyldihydrochelerythrine_RT3	HMDB:HMDB41143	C 22H 21NO 4	363.1	6.46	0.34
10-Hydroxymelleolide	6.453653	6.525273			6.721333	6.473087		4.798961									4.571319	5.560045	5.034206	4.663684	4.832349				10-Hydroxymelleolide	HMDB:HMDB38786	C 23H 28O 7	416.2	15.21	0.06
Hydralazine_RT3		7.510929		8.022246		7.141012		7.074191	6.599618			8.145345	8.284436			7.344856						7.785628			Hydralazine_RT3	CASNO:86-54-4	C 8H 8N 4	160.1	10.78	0.93
5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT2	6.710126	5.058473	6.690422	7.02092	6.992326	6.621195	6.832732	7.323997	6.856018	7.105296	7.080268	6.936678	7.581468	7.487783	7.450104		7.257306	7.48182	7.413197	7.568867	7.381799	7.03319	7.338679	7.454169	5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT2	INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N	C 18H 16O 10	392.1	1.48	0.22
1-Isothiocyanato-6-(methylthio)hexane_RT3						8.080982				8.407841			8.536301		8.492006							8.403852			1-Isothiocyanato-6-(methylthio)hexane_RT3	HMDB:HMDB31574	C 8H 15NS 2	189.1	18.95	0.23
p-Bromophenylacetic acid_RT6										7.095466	6.868138	6.777755												7.060214	p-Bromophenylacetic acid_RT6	CASNO:1878-68-8	C 8H 7BrO 2	214	12.81	0.01
Prehnitene_RT10									8.433791					8.251692											Prehnitene_RT10	HMDB:HMDB59823	C 10H 14	134.1	29.01	0.55
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT1	7.55632	7.619614	7.555018	7.054488	7.374308	7.202462	7.887465	7.508881	7.848601	7.929543	7.554317	7.788474	6.870272	7.134887	7.173296	6.934982	7.217118		7.421244	7.128242		7.438999	7.090354	7.207124	N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT1	HMDB:HMDB38667	C 19H 32N 4O 10S 2	540.2	1.22	0
Calomelanol G										6.867809		6.954113									6.089518				Calomelanol G	INCHIKEY:DNOIKCRYNMLUFP-UHFFFAOYSA-N	C 25H 20O 7	432.1	8.14	0.02
DGTS 48:8																					5.695858	5.694939		7.145211	DGTS 48:8	INCHIKEY:DDHPDIDZWJHSGS-SBXISOHFSA-N	C 58H 97NO 7	919.7	15.63	0.23
2-methylpentadecanal_RT4			5.458885				5.764977	5.782519	5.829829	4.543371							5.354001		5.341044	6.199053	6.070503	5.833908	6.253339	5.892022	2-methylpentadecanal_RT4	INCHIKEY:AULXFJFWCQVVTN-UHFFFAOYSA-N	C 16H 32O	240.2	11.49	0
Dihydrocaffeic acid 3-sulfate		6.778432	6.710243	6.489497	6.707053	6.50499	6.927445	6.94245	5.120074	7.312612	7.31656	7.746978	6.416349			6.410412		6.43981		5.529238	5.249811		6.598544	7.125306	Dihydrocaffeic acid 3-sulfate	HMDB:HMDB41721	C 9H 10O 7S	262	1.58	0.1
Shoyuflavone A_RT1		7.310078	5.516307	5.528872					8.070369								4.803858	4.73908							Shoyuflavone A_RT1	HMDB:HMDB34582	C 19H 14O 9	386.1	2.84	0.42
Cystophorene_RT3	7.486669		6.955805	6.881146	7.366024										6.987889	6.770754				7.215827	7.587751				Cystophorene_RT3	HMDB:HMDB30944	C 11H 18	150.1	11.4	0.18
Physalin H_RT4					5.221598										6.57656										Physalin H_RT4	HMDB:HMDB34093	C 28H 31ClO 10	562.2	9.74	0.5
Brosimacutin D_RT3				6.090277	6.834164	6.349555			6.750347		6.654337				6.656725	6.413955					6.501098			6.527583	Brosimacutin D_RT3	INCHIKEY:AZGSCHIQUAKTNP-ZENAZSQFSA-N	C 20H 20O 5	340.1	8.15	0.81
Lyoniresinol 9'-sulfate										8.152796	8.313307	8.192999												7.755411	Lyoniresinol 9'-sulfate	HMDB:HMDB39926	C 22H 28O 11S	500.1	7.31	0
Phe-Met(O)_RT2		5.532487	5.674416	6.006965	6.320343		6.853632	6.746505	6.646205	6.768806	6.251649	6.550539	7.588823	5.914647	6.033716	5.295551	5.97657	5.363156	6.98417	6.946328	6.555584	7.247147	6.712012	6.9459	Phe-Met(O)_RT2	INCHIKEY:YOUUHQUDFVVAKB-UHFFFAOYSA-N	C 14H 20N 2O 4S	312.1	15.06	0
MLS001401387-01!Donepezil_RT3	6.080389	4.764708		5.262448		5.162471	6.140124	6.425186	6.472273	6.385354	5.630768	6.245479		5.812206	6.24934	4.994443	6.191674		6.12882	6.377775	6.028617	6.437023	6.432436	6.325273	MLS001401387-01!Donepezil_RT3	INCHIKEY:XWAIAVWHZJNZQQ-UHFFFAOYSA-N	C 24H 30ClNO 3	415.2	16.82	0.03
(23S)-1alpha,23,25-trihydroxyvitamin D3 / (23S)-1alpha,23,25-trihydroxycholecalciferol_RT1				6.860713	6.65134		6.94046	6.791683	6.819972		6.558547	6.855298	6.179199	6.983588					6.926762	7.131402		7.065513			(23S)-1alpha,23,25-trihydroxyvitamin D3 / (23S)-1alpha,23,25-trihydroxycholecalciferol_RT1	INCHIKEY:NHRGJVVEKNHIIE-KWJCNBFNSA-N	C 27H 44O 4	432.3	9.54	0.22
Eicosanedioic acid_RT6																			6.692698		6.60468		6.455034	5.922363	Eicosanedioic acid_RT6	INCHIKEY:JJOJFIHJIRWASH-UHFFFAOYSA-N	C 20H 38O 4	342.3	13.07	0.03
PE(P-16:0/0:0)_RT1	6.880315	6.46677	6.753466	5.877757	5.066957	6.23685	6.84671	6.553752	6.776511	6.623864		6.203241		4.298545	6.691302			6.655931	6.367254	6.586754	6.224269	5.120647	4.632038	5.505757	PE(P-16:0/0:0)_RT1	INCHIKEY:QYTPGOPLNFESQC-NUTQULCTSA-N	C 21H 44NO 6P	437.3	15.74	0.13
Tetrahydropteridine_RT5	7.201462		6.511858													7.305661	8.061724	7.35135		7.455357		7.796561			Tetrahydropteridine_RT5	HMDB:HMDB01216	C 6H 8N 4	136.1	16.84	0.03
15R-PGE2 methyl ester, 15-acetate_RT1															6.683269		5.888334	5.876733							15R-PGE2 methyl ester, 15-acetate_RT1	INCHIKEY:IDRDPQADACSXNY-ZQGVEFHQSA-N	C 23H 36O 6	408.3	7.41	0.43
Beta-Alanyl-CoA								6.329504		6.456088	6.328361	6.21979	6.312185						4.810751	6.366665	6.128097			6.475152	Beta-Alanyl-CoA	HMDB:HMDB06805	C 24H 41N 8O 17P 3S	838.2	1.25	0.06
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid_RT3	7.486511	8.97447	8.481232	7.53062	7.516072	6.897755	8.025326	8.323814	8.292437	8.31076	7.908035	8.414914		5.778406	7.026446	7.844616	7.950071	7.871577	7.904069	8.255225	7.985793	8.460114	7.755761	7.981248	13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid_RT3	HMDB:HMDB40901	C 19H 34O 5	342.2	16.17	0
Pregeijerene_RT9								8.059488																	Pregeijerene_RT9	HMDB:HMDB36759	C 12H 18	162.1	25.22	0.47
(S)-dihydrolipoic acid_RT2	6.160852	6.232453	6.628541	6.658427	6.527137		6.556811	6.788117	6.418938	6.740589	6.633093	6.612519	6.572914	6.149611	6.463624	5.588499	6.405379	6.397879	6.52692	6.545742	6.611511	6.421256	6.603248	6.616418	(S)-dihydrolipoic acid_RT2	INCHIKEY:IZFHEQBZOYJLPK-ZETCQYMHSA-N	C 8H 16O 2S 2	208.1	9.33	0.46
Pentylbenzene_RT5													7.53823												Pentylbenzene_RT5	HMDB:HMDB59834	C 11H 16	148.1	10.88	0.47
(R)-Apiumetin_RT3		4.746585	6.210423	6.714533	6.112483		8.071031	8.016099	7.749279	8.538197	8.564329	9.109432				7.383351	7.19274	7.02858	7.744989	7.453585	7.428014	8.217548	8.092937	9.232526	(R)-Apiumetin_RT3	HMDB:HMDB40876	C 14H 12O 4	244.1	6.6	0
Heptaminol	6.347339	6.408037	7.443156	5.076338	6.200399				4.839408	5.943449				6.805863	6.174212	5.703469	6.726253	6.519307	6.668497	6.360041	6.31748	6.60517			Heptaminol	CASNO:372-66-7	C 8H 19NO	145.1	16.26	0.04
Retreversine_RT1	6.804723	7.282741	7.406862	7.281094				4.507158	7.485528	7.159847	4.824051	7.022298	7.477428	7.242503	7.015782		7.220634		6.982217	7.171339	6.931436	7.018163	7.10192	7.124155	Retreversine_RT1	CASNO:1028332-91-3	C 21H 27N 7O	393.2	7.85	0.16
Tri-N-acetylchitotriose_RT3		6.46055		6.177774									6.127015					5.644077				4.776625			Tri-N-acetylchitotriose_RT3	HMDB:HMDB06698	C 24H 41N 3O 16	627.2	11.22	0.79
4-Hydroxy duloxetine glucuronide							6.623075	6.427596	6.264123	7.297678									5.59793	5.887348		5.811484	6.31245	6.795899	4-Hydroxy duloxetine glucuronide	HMDB:HMDB60763	C 24H 27NO 8S	489.1	7.1	0.02
Endoxifen_RT2	6.626563	7.369802	7.35805		4.767497	5.192959	6.272467	6.891846		6.795382	5.611803	6.287528		4.318345		6.984331	6.674283	6.736967	7.16767	7.016711	7.061566	5.407437	4.936208	7.143205	Endoxifen_RT2	HMDB:HMDB60666	C 25H 27NO 2	373.2	16.07	0
Phylloquinone_RT3									7.601807																Phylloquinone_RT3	INCHIKEY:MBWXNTAXLNYFJB-UHFFFAOYSA-N	C 31H 46O 2	450.3	13.85	0.47
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B														7.241866		6.841361			8.26675						5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B	HMDB:HMDB29626	C 30H 36O 11	572.2	7.78	0.57
2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone_RT1											7.880115	7.970178												7.870389	2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone_RT1	HMDB:HMDB41286	C 10H 12O 5	212.1	1.7	0.07
NCGC00381267-01![(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-4-yl] (E)-3-phenylprop-2-enoate_RT6										6.562347									7.031549		6.314291			6.557703	NCGC00381267-01![(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-4-yl] (E)-3-phenylprop-2-enoate_RT6	INCHIKEY:CEYGYPUVRXNKQV-RKLDQHABSA-N	C 30H 34O 12	586.2	13.68	0.31
N-cis-Tetradec-9-enoyl-L-homoserine lactone_RT2	7.192236		7.774703		7.656565		6.982053						8.121367			7.765418	7.42403	9.186807					7.152993	7.071295	N-cis-Tetradec-9-enoyl-L-homoserine lactone_RT2	INCHIKEY:CNVCBUGVTPVVJB-KJPDOMRESA-N	C 18H 31NO 3	309.2	10.57	0.08
Polyethylene, oxidized_RT6	7.609811		7.247207	7.480353	7.662055	7.122972	6.841555			7.641712		7.45908	7.027601	7.343194		7.292845		7.551122	8.805885	7.277308		7.196932		7.598475	Polyethylene, oxidized_RT6	HMDB:HMDB32472	C 12H 20O 5	244.1	15.4	0.72
6,9,12,15,18,21-Tetracosahexaenoic acid_RT8	8.551708	8.614072	8.64545		8.651216	8.474295	8.685047	8.741011	8.56974	8.792058	8.492306	8.613862	8.611116	8.603483	8.648215	8.593024	8.736048	8.752917	8.879772	8.876239	8.87027		8.706526	8.676098	6,9,12,15,18,21-Tetracosahexaenoic acid_RT8	HMDB:HMDB13025	C 24H 35O 2	355.3	20.99	0.1
Tirofiban_RT2	6.914257	7.126567	6.949219		5.517087	5.80773	7.010622	6.912898	6.882239	6.820879	6.594765	6.72169			6.32801	7.074475	6.910624	6.926528	6.834257	6.867719	6.697665	6.421039	6.300489	6.526391	Tirofiban_RT2	HMDB:HMDB14913	C 22H 36N 2O 5S	440.2	15.63	0
N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT3						7.522075																			N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT3	HMDB:HMDB41142	C 18H 25NO 2	287.2	2.62	0.47
PS 33:8							5.474164			4.852017	5.990623	6.40836								3.961538	5.210773	5.19075		6.87924	PS 33:8	INCHIKEY:JUOHKZZTRARLAK-OBJFHIBPSA-N	C 39H 60NO 10P	733.4	12.76	0.03
Glu-Gln_RT3			6.269014	5.295662			5.504525	6.257001	5.498981	5.87795	5.369617	4.890523	6.24408	6.718562	6.562893		5.042268	6.021059	5.994925	6.158176	6.083189		5.141241	5.533585	Glu-Gln_RT3	INCHIKEY:MGHKSHCBDXNTHX-UHFFFAOYSA-N	C 10H 17N 3O 6	275.1	2.75	0.02
Neobignonoside_RT2			6.560738						7.021301		5.763244		6.612323					4.985348							Neobignonoside_RT2	HMDB:HMDB33006	C 28H 24O 13	568.1	15.92	0.77
NCGC00347626-02![6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate	5.507564	5.977188	7.250584				6.013591	4.857875	6.889354	5.537817	6.304636	6.144484	5.349002	6.462969	6.622596				6.217338	3.959913				5.415986	NCGC00347626-02![6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate	INCHIKEY:QERAXRDNYJPTRN-UHFFFAOYSA-N	C 22H 33ClO 8	460.2	7.62	0
Meticillin_RT2	6.571731	6.503978	6.950313	6.211584	6.759704	6.029362							7.002281	6.539148	7.228485	6.536508									Meticillin_RT2	HMDB:HMDB15541	C 17H 20N 2O 6S	380.1	6.64	0
4-Chloromethandienone_RT4		7.034915		6.379869	6.483366	6.500446	6.704853	6.848104	6.991307	6.910561	6.243983	6.448907	5.093423	6.352006		6.817682	7.010678	6.88975	6.743098		6.914855	6.550489	6.268659	6.733064	4-Chloromethandienone_RT4	CASNO:2446-23-3	C 20H 27ClO 2	334.2	15.54	0.14
Progesterone 3-biotin_RT2			7.844985	8.08202	8.043295		8.533672	8.37071		8.280218	7.835322	7.886425	7.688287			8.116881	8.018511	7.971404		7.838634	8.069627	7.976473	8.090686		Progesterone 3-biotin_RT2	INCHIKEY:YDTYUCKIDRPFKB-BCBUBDITSA-N	C 38H 59N 5O 5S	697.4	12.67	0.34
Norelgestromin_RT1							5.626472	4.842316		6.406511	5.13518	5.471802			5.918907				5.659868	5.130581	5.551717	6.399701	5.795996	6.380135	Norelgestromin_RT1	HMDB:HMDB15658	C 21H 29NO 2	327.2	6.05	0
N-docosahexaenoyl phenylalanine_RT6							4.869951	4.829763												4.474082	5.009827	5.336256	6.554875		N-docosahexaenoyl phenylalanine_RT6	INCHIKEY:FUOZUQXXOVQAMJ-ZANAJQNJSA-N	C 31H 41NO 3	475.3	17.52	0.07
18:1(14Z)_RT13		7.61557	7.660527	7.685182	7.661036	7.317594	7.696627	7.674104	7.575273	7.775326	7.403763	7.576165	6.882965	7.707591	7.771117	7.640919		7.916446	9.467741	7.970163	7.87862		7.695233	7.636191	18:1(14Z)_RT13	INCHIKEY:JQBJOWDLTJOBRO-PLNGDYQASA-N	C 18H 34O 2	282.3	23.9	0.28
14,15-DiHETrE-EA_RT1										5.005124		6.218693										6.405936	7.207521	6.535872	14,15-DiHETrE-EA_RT1	INCHIKEY:ZHCWBIFELSAWPF-ILYOTBPNSA-N	C 22H 39NO 4	381.3	9.39	0
Gatifloxacin_RT1	7.120102	5.858501	4.822968	6.201003	6.087337	6.188571								6.292185	5.946391	6.274549	6.629022	7.343945	4.991802						Gatifloxacin_RT1	HMDB:HMDB15178	C 19H 22FN 3O 4	375.2	0.94	0
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one_RT1			7.171224		7.391211									8.054728											Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one_RT1	HMDB:HMDB37297	C 13H 15NO 7	297.1	5.49	0.59
18-Nor-4(19),8,11,13-abietatetraene_RT2								6.793363											4.224502		5.039021	4.636036	6.520521	6.55148	18-Nor-4(19),8,11,13-abietatetraene_RT2	HMDB:HMDB41371	C 19H 26	254.2	12.67	0.04
Hirsutin_RT3	7.635853	7.966282	7.531788		8.117249	7.451643	7.814949			7.857346	7.461656	7.808463	8.038109	7.945022	7.873523	6.247617	7.598125	7.583836		7.916837	7.820783			7.823739	Hirsutin_RT3	HMDB:HMDB35923	C 10H 19NOS 2	233.1	19.54	0.38
Muzanzagenin_RT3							6.291675										4.638575		6.552414						Muzanzagenin_RT3	HMDB:HMDB32601	C 27H 38O 5	442.3	13.9	0.59
S-2-Propenyl 1-propenesulfinothioate_RT1	6.601415	6.443552	6.798142	6.922255	7.158239		5.941324	5.908259	5.610557	6.092611		5.179434	6.505617	5.167745	6.676095	6.125828	6.534981	6.541634	5.727815	5.8943	5.495413	5.448587	5.008705	5.281884	S-2-Propenyl 1-propenesulfinothioate_RT1	HMDB:HMDB32750	C 6H 10OS 2	162	1.11	0.15
Tsibulin 2_RT6		8.433882		8.416574	8.483409	8.262509	8.539087	8.575864	8.410767	8.598742	8.276122	8.357247	8.321612	8.366138		8.415425		8.565186	8.667487	8.68936	8.692688	8.642452	8.525966	8.466978	Tsibulin 2_RT6	HMDB:HMDB37388	C 11H 18O 2	182.1	25.04	0.04
DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	7.267541	7.833529	7.152876	7.353689	7.356142	7.583504	7.191791	6.820361	7.951023	6.760949		6.210523	6.932283	7.409554	6.87009	7.870867	7.533383	7.66132	7.239274	6.851259	7.263955	7.427783	7.133525	6.705546	DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	HMDB:HMDB07092	C 40H 66O 5	626.5	11.09	0.01
Triazophos													6.959025	6.00835	4.875934			4.70785							Triazophos	CASNO:24017-47-8	C 12H 16N 3O 3PS	313.1	1.33	0
Neotame										7.491405	7.182592	6.880398												6.775114	Neotame	HMDB:HMDB34566	C 20H 30N 2O 5	378.2	10.93	0
AM 404_RT3	6.594019	7.228925	6.608151	7.009118		7.381839		7.850858	7.339097	7.608121								7.423223			8.293454			7.438907	AM 404_RT3	INCHIKEY:IJBZOOZRAXHERC-DOFZRALJSA-N	C 26H 37NO 2	395.3	10.82	0.89
gamma-Glutamylcysteinylserine_RT1	5.56283	6.335543		6.748883												6.370837	6.294189	5.650934	7.293171		6.451013				gamma-Glutamylcysteinylserine_RT1	HMDB:HMDB39733	C 11H 19N 3O 7S	337.1	1.25	0.12
PI(O-18:0/16:0)								7.587257												5.95428					PI(O-18:0/16:0)	INCHIKEY:CUDWRMXPOSPWCB-PBYYAGTFSA-N	C 43H 85O 12P	824.6	19.4	0.49
Cedrelanol_RT2				7.449636						7.013603				6.823697					7.060538	7.011528	7.896314			6.547148	Cedrelanol_RT2	HMDB:HMDB36646	C 15H 26O	222.2	10.75	0.03
Erioglaucine A	7.06307	6.575871	6.685518	6.436747	6.131011	6.603755							6.042914	6.227028	6.005439	6.161166	5.710807	6.199226							Erioglaucine A	HMDB:HMDB36785	C 37H 37N 2O 9S 3	749.2	8.9	0
Dinordeoxycholic acid_RT2	8.71922			8.948543		8.670974							8.399632	8.355281	8.809063	8.307958	8.533823	9.101475	7.642024						Dinordeoxycholic acid_RT2	INCHIKEY:MULSOMSXPSGJAM-SRNHMFRHSA-N	C 22H 36O 4	364.3	10.52	0
Morphiceptin_RT1												7.207434											6.592752		Morphiceptin_RT1	HMDB:HMDB05777	C 28H 35N 5O 5	521.3	9.61	0.52
desmethylcyclobenzaprine_RT1	6.587503	6.975103	6.83604	7.053317	7.233896	7.009183	7.165286	6.865384	7.035986		6.800378	7.053312	7.322518	7.328814	6.621763		6.894496	6.735234					7.175596	7.341605	desmethylcyclobenzaprine_RT1	HMDB:HMDB60948	C 19H 19N	261.2	8.5	0.09
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT1	7.276809	6.984895	7.277929	6.974896	7.206537	6.865268			5.162483	4.693135		4.908843	6.969126	7.276346	7.334052	7.142116	7.140971	6.856981	6.897962	6.774343		6.888899			(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one_RT1	HMDB:HMDB38736	C 13H 22O 4	242.2	7.39	0
MLS000863642-01![1-[3-(3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl)-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate							6.962358	6.747457	6.536126							6.343198			6.706766			6.998479	6.746592		MLS000863642-01![1-[3-(3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl)-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate	INCHIKEY:CYNVLFGDEQQUPE-UHFFFAOYSA-N	C 29H 30N 4O 7	546.2	6.52	0.01
desmethylcyclobenzaprine_RT2	6.55511															6.746329	6.755404								desmethylcyclobenzaprine_RT2	HMDB:HMDB60948	C 19H 19N	261.2	8.5	0.04
(13E,15R,18R)-15-hydroxy-18-bromo-13,16,17-octadecatrienoic acid_RT2			7.13845	7.015658		7.075152	7.174838				7.183875	7.034051		7.086332											(13E,15R,18R)-15-hydroxy-18-bromo-13,16,17-octadecatrienoic acid_RT2	INCHIKEY:SDLIXPWBLXJLCF-QWVWDTGPSA-N	C 18H 29BrO 3	372.1	8.85	0.5
PA(P-16:0/12:0)							5.734698	6.020732	6.429108	6.609138		6.596348	5.922737						6.43576	5.709071	5.874641	6.49788	6.730553	6.781159	PA(P-16:0/12:0)	INCHIKEY:OJGJFNYIEMTDEB-IOTBMVGNSA-N	C 31H 61O 7P	576.4	16.04	0
Urobilin_RT1	9.010901						9.443213	9.128859	9.060095		9.500312	9.556344	9.256586	8.971915	8.786104	8.934097	8.967188	8.916577	9.38989		8.796913	9.034904	9.268856	9.085343	Urobilin_RT1	CASNO:6921-61-5	C 33H 42N 4O 6	590.3	9.36	0.12
Didymocalyxin B_RT2																			6.611105	7.283201			7.12051		Didymocalyxin B_RT2	INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N	C 28H 22O 7	470.1	6.3	0.27
CerP 33:1_RT2																6.579194	6.374414	6.325375							CerP 33:1_RT2	INCHIKEY:SDVODAZYQAVNMH-STSAHMJASA-N	C 33H 66NO 6P	603.5	11.3	0
Bentazon													7.039316	6.244628	6.767838				6.041075	6.163245					Bentazon	CASNO:25057-89-0	C 10H 12N 2O 3S	240.1	2.96	0
6'''-O-Sinapoylsaponarin_RT2	5.844066	5.08121	5.139338	6.051822	5.276621			5.363236	5.162419	5.056817	5.268836			5.812528	6.36073	5.815175	5.761903	5.67573	4.605166	5.694263	5.628745		5.557427	5.239059	6'''-O-Sinapoylsaponarin_RT2	HMDB:HMDB35005	C 38H 40O 19	800.2	9.7	0.75
Ethyl aconitate_RT9								7.237203									7.157547								Ethyl aconitate_RT9	HMDB:HMDB40275	C 8H 10O 6	202	20.76	0.56
(-)-Ceriferol 1	5.76944	6.081589	6.021611	6.236871	6.262941		5.62354	4.509169	6.423985				6.10564	6.413126				6.303887			5.441512		5.182073		(-)-Ceriferol 1	INCHIKEY:AJSOCTGMVJYROT-NDACNNDESA-N	C 25H 40O	356.3	11.34	0.22
1,3-Diphenyl-1,1,3,3-tetramethyldisilazane_RT3			6.453499	7.241189	7.054681		7.182065	7.192449	7.142699	7.235942	7.347751	7.29679	7.21879	7.33181	5.255913		7.185343		7.268384	7.350452	7.117003	7.342517	7.186659		1,3-Diphenyl-1,1,3,3-tetramethyldisilazane_RT3	CASNO:3449-26-1	C 16H 23NSi 2	285.1	19.97	0.2
Isoxeniaphyllenol_RT4										6.205532											6.65186			6.14434	Isoxeniaphyllenol_RT4	INCHIKEY:BLKYNXQZVZSPOH-PITHWRBHSA-N	C 20H 32O	288.2	16.98	0.61
Pedicin_RT4		7.149031	7.091933	6.334251	6.701809	6.930786	7.044102	6.981669	7.042595	7.089306	6.565282	6.826038	6.596204	6.344358	6.778593	7.1464	6.998189	7.073189	6.779214	6.77317	6.785878	6.873938	6.687608	7.292058	Pedicin_RT4	INCHIKEY:PPRMAMORBLMPSR-MDZDMXLPSA-N	C 18H 18O 6	330.1	16.05	0.44
PS(15:0/0:0)_RT3	6.558296	6.534642		5.454827	6.461967				6.358638						5.542718			6.551901		4.32545	4.499369				PS(15:0/0:0)_RT3	INCHIKEY:ZNJXHPANAYTCNZ-MOPGFXCFSA-N	C 21H 42NO 9P	483.3	14.91	0.44
Albanin G		4.743028			5.932511	4.903515	7.029337	7.232468	6.815091	7.235422	6.911037	7.23157			4.776748	4.634072			7.344538	7.03601	7.249835	6.773885	6.323058	4.57779	Albanin G	HMDB:HMDB30075	C 45H 44O 11	760.3	11.23	0
PC(14:0/18:1(9Z))_RT2	6.545985	6.48299				6.5331					6.75064		7.00103	7.201747									6.804146		PC(14:0/18:1(9Z))_RT2	HMDB:HMDB07873	C 40H 78NO 8P	731.5	15.79	0.2
PC(5:0/5:0)_RT1	6.770735	6.684764	6.675611	6.476612	6.650763	6.780063				4.761726			6.536567	6.698046	6.800496	6.779301		6.762872				4.237348			PC(5:0/5:0)_RT1	INCHIKEY:YCBVRDMSFWAKDH-MRXNPFEDSA-N	C 18H 36NO 8P	425.2	6.99	0
Peonidin 3-rhamnoside 5-glucoside_RT6								7.123652																	Peonidin 3-rhamnoside 5-glucoside_RT6	HMDB:HMDB38090	C 28H 33O 15	609.2	6.54	0.47
2-aminophenol sulphate	7.101192	6.930525	7.133638	6.537762	6.853981	7.064486	5.654325	5.059741	5.772396	6.193652	5.621187	5.959469	6.459562	7.235743	7.608424	7.030018	7.83666	7.389456	7.260854	5.351367	7.600997	7.509493	6.229072	5.964665	2-aminophenol sulphate	HMDB:HMDB61116	C 6H 7NO 4S	189	2.74	0.02
Butyl propyl disulfide_RT5	6.739608					6.670995		6.279856		5.387048		6.916083											5.981455	6.719386	Butyl propyl disulfide_RT5	HMDB:HMDB33051	C 7H 16S 2	164.1	16.31	0.66
6-Keto Testosterone Enanthate_RT1	5.560012	5.687119	5.315753	6.131858	5.458259	5.451904	5.340033	4.497348	5.494415	4.923909			6.403465	6.403438	6.181555	6.295828	6.053843	6.935159	5.466353	5.722089	5.453865	5.457724	5.648039		6-Keto Testosterone Enanthate_RT1	INCHIKEY:MJJWFCLVIQKSSE-QJXQXWKHSA-N	C 26H 38O 4	414.3	9.12	0
MLS000830274-01!Ethmozine_RT4																	7.289503								MLS000830274-01!Ethmozine_RT4	INCHIKEY:GAQAKFHSULJNAK-UHFFFAOYSA-N	C 22H 26ClN 3O 4S	463.1	6.81	0.47
D-Glycero-D-manno-heptose_RT3								6.819496		5.774601	6.391338	6.07592							4.18296	6.499728		4.470094		6.321867	D-Glycero-D-manno-heptose_RT3	INCHIKEY:ZHGWJVDOBIMEHL-UHFFFAOYSA-N	C 21H 42O 21	630.2	14.43	0.08
2-(Ethylsulfinylmethyl)phenyl methylcarbamate_RT1	7.223729	7.569746	7.659439	7.655923	7.588951	7.370328	7.01076	6.8954	6.566002	7.068489	5.997564	6.512708	7.549081	7.755577	7.81679	7.29457	7.443271	7.420603	6.789705	6.928642	6.939486	6.636527	5.984493	5.386437	2-(Ethylsulfinylmethyl)phenyl methylcarbamate_RT1	HMDB:HMDB40289	C 11H 15NO 3S	241.1	1.02	0
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene_RT6					8.490911										8.438694										2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene_RT6	HMDB:HMDB30007	C 11H 16O 2	180.1	22.94	0.56
PI(20:5(5Z,8Z,11Z,14Z,17Z)/17:0)							6.322958	6.617044	6.051443	5.72884	5.121502	6.028726			4.604498				7.107442	6.930617	6.827468	6.398361	5.853077	5.98436	PI(20:5(5Z,8Z,11Z,14Z,17Z)/17:0)	INCHIKEY:AQQDTQUCYWHJGE-IFXIIXTKSA-N	C 46H 79O 13P	870.5	13.53	0
Ginsenoside Rh3_RT1	6.981495	7.018843	7.236985	7.130268	6.467031	7.269095							5.836918	6.382153	5.502418	6.836567	6.089034	7.22871							Ginsenoside Rh3_RT1	HMDB:HMDB39645	C 36H 60O 7	604.4	10.54	0
5-Methoxy-7,8-diprenylflavone_RT3	7.360816	8.871715	7.744249	5.939249	5.629281	6.734386	7.292603	7.681886	7.006577	7.263184	6.655075	7.499035			6.563378	6.637423	6.791009	6.021764	7.568656	7.123359	7.020144	8.017307	6.670348	7.059469	5-Methoxy-7,8-diprenylflavone_RT3	INCHIKEY:MIFWJGYYWFGFJT-UHFFFAOYSA-N	C 26H 28O 3	388.2	16.18	0
MLS000728518-01!Cepharanthine_RT3	9.128661	9.106363	8.839042			9.289125	7.971534	7.955234	7.734659	8.753708	7.920008	7.955254				8.927629	9.159925		9.832186	9.507329	9.41732	8.857622	8.453236	8.189266	MLS000728518-01!Cepharanthine_RT3	INCHIKEY:YVPXVXANRNDGTA-WDYNHAJCSA-N	C 37H 38N 2O 6	606.3	16.03	0.01
PA(20:2(11Z,14Z)/18:1(9Z))	7.033665	6.956277	7.324281	6.075246	6.730884	7.102357		6.948057	5.707358	5.385701			6.943283	6.767612	6.997748	6.872122	5.353354	5.700417		4.674851	6.646749	4.719848			PA(20:2(11Z,14Z)/18:1(9Z))	INCHIKEY:LRTCKJJOUNZFDD-DBHIXKHWSA-N	C 41H 75O 8P	726.5	15.19	0
(-)-trans-3,4-Dihydro-4,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one_RT4							6.87383	6.663522	6.903813	7.911823		6.670168							9.228226	7.657058	6.564652	7.819019			(-)-trans-3,4-Dihydro-4,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one_RT4	HMDB:HMDB30765	C 10H 10O 4	194.1	6.41	0.1
3-Buten-2-one 1-(2,3,6-trimethyl phenyl)_RT3	7.968319	8.050932			8.001284	7.596824							7.727095												3-Buten-2-one 1-(2,3,6-trimethyl phenyl)_RT3	HMDB:HMDB59677	C 13H 16O	188.1	7.38	0.07
6Z-dodecenoic acid_RT1			9.438175				9.387606			9.582541						9.349061					9.633077				6Z-dodecenoic acid_RT1	INCHIKEY:ZCEUIRJAEQQMMA-SREVYHEPSA-N	C 12H 22O 2	198.2	0.31	0.84
PS(14:1(9Z)/0:0)_RT2	7.945131	6.502352	7.642562	7.474145	6.669976	6.716375	7.314319	7.326895	7.167283	7.498841	7.836125	7.720129	7.817237	7.023858	7.024689	6.550511	6.371733	6.741206	7.55782	7.110657	7.51005	7.006072	7.133325	7.326678	PS(14:1(9Z)/0:0)_RT2	INCHIKEY:NPKANCOBLRPFQN-WIJVFFIESA-N	C 20H 38NO 9P	467.2	9.76	0.07
Dihydrocapsiate_RT7	6.692759	6.824468	6.791916	6.885384	7.078569	7.018158		6.630301	6.729365	7.075985	6.669253	7.119662	7.068601	7.518624	6.924997	6.623582	7.291019	7.213128	6.781816	6.778737	6.92725	7.141567	7.3994	7.166047	Dihydrocapsiate_RT7	HMDB:HMDB34781	C 18H 28O 4	308.2	9.44	0.03
2-Heptylbenzothiazole_RT3					8.369298							8.200665					8.460945								2-Heptylbenzothiazole_RT3	HMDB:HMDB40033	C 14H 19NS	233.1	10.95	0.64
Levetiracetam_RT2	7.117128	7.125098	7.421283	6.897591	7.771881	7.52213	7.278314	7.528601	6.789659	7.555447	7.513937	7.517907	7.506106	7.860064	7.794901	7.206585	7.51218	7.37364	7.626751	7.411607	7.433654	7.780009	7.298955	7.560544	Levetiracetam_RT2	HMDB:HMDB15333	C 8H 14N 2O 2	170.1	5.88	0.25
Malvidin 3-glucoside-5-(6-acetylglucoside)_RT2		6.74986	7.463858	7.522326	7.279444		7.397078	7.323332	7.045994	7.280202	6.621529	7.102934	7.463537		7.083648		7.165058	7.231735		7.508511	7.403338			7.318855	Malvidin 3-glucoside-5-(6-acetylglucoside)_RT2	INCHIKEY:JGLPYOOPDJNLDC-FKYVCPNVSA-O	C 30H 35O 19	699.2	18.88	0.93
Kanjone_RT4		5.866342	6.117347				6.76334	6.557143	6.315939	6.358745		6.608892	6.127518		5.991982	5.567072	6.180795	6.424972	6.869084	7.003289	6.814091	6.892491	6.679309	6.845676	Kanjone_RT4	INCHIKEY:OVAZJVLXWGEKHQ-UHFFFAOYSA-N	C 18H 12O 4	292.1	12.29	0
Phthalic anhydride_RT6												9.863903													Phthalic anhydride_RT6	CASNO:85-44-9	C 8H 4O 3	148	25.52	0.47
Quinceoxepine_RT8			7.987203			7.592119	7.930716		7.81795	8.044566	7.650229	7.693175	7.583906	7.87434	7.915016	7.959678	8.120434	8.126449		8.17341	8.147017	8.128289	7.965521	7.810796	Quinceoxepine_RT8	HMDB:HMDB38107	C 12H 18O	178.1	26.09	0.16
2,6-dimethyl-tetradecanoic acid_RT2				8.263307				8.420484		8.48384	8.222179	8.184139	7.853981	8.126796	8.256884									8.36928	2,6-dimethyl-tetradecanoic acid_RT2	INCHIKEY:GZYWCKOFFXOPCO-UHFFFAOYSA-N	C 16H 32O 2	256.2	1.94	0.06
Isopimaric acid_RT6							7.165012							7.251859											Isopimaric acid_RT6	CASNO:5835-26-7	C 20H 30O 2	302.2	15.72	0.56
Chloroatranorin								7.655643	7.149875	7.44762	7.03805	7.195516	7.33393	6.69268					7.758263	7.549835	7.5759	7.285148	7.545996	7.593709	Chloroatranorin	CASNO:479-16-3	C 19H 17ClO 8	408.1	1.36	0
Symmetric dimethylarginine_RT5	7.227838	7.045726	7.124825	7.360933	7.013094	7.175643	6.816398	6.736042	6.470418	6.606099	6.889112	6.295564	7.58636	7.507535	7.378388	6.910855	7.22967	7.258373	7.2611	6.985821	6.784697	7.035181	7.12868	6.782572	Symmetric dimethylarginine_RT5	HMDB:HMDB03334	C 8H 18N 4O 2	202.1	21.07	0
p-tert-Octylphenol glycol ether_RT10	7.86196																								p-tert-Octylphenol glycol ether_RT10	CASNO:2315-67-5	C 16H 26O 2	250.2	27.34	0.47
MLS001158447-01!(2R)-2-[[(2S)-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]-2-phenylacetic acid	7.139634	7.122404	7.491915	5.584646	7.337275	7.164557	6.778743		6.872708	6.411208			7.258372	7.442909	7.601037	7.112499	7.022745	7.189757		7.463731		6.215041		6.091702	MLS001158447-01!(2R)-2-[[(2S)-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]-2-phenylacetic acid	INCHIKEY:HHFGRBVNICWEBY-CAOCKLPOSA-N	C 29H 30N 4O 5	514.2	8.12	0.05
PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))_RT4											7.454866														PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))_RT4	INCHIKEY:SQOJMBITSSDGAU-HUESYALOSA-N	C 44H 78NO 8P	779.5	16.2	0.47
9-OxoOTrE_RT11	7.827728	7.637	7.873723	7.55649	7.678835							7.486556				8.024879		8.024837							9-OxoOTrE_RT11	CASNO:125559-74-2	C 18H 28O 3	292.2	12.51	0.01
Sinaticin					5.071506		7.07815	6.730873	6.568797	6.702871	6.967262	6.691632			5.147095	6.521693	6.915236	6.929067	6.874461	7.045922	6.401062	7.294156	6.746068	6.088004	Sinaticin	INCHIKEY:QGMULYBZWIWTIF-UPVQGACJSA-N	C 24H 18O 8	434.1	1.12	0
punaglandin 1_RT1														6.295029	6.945888	6.991543									punaglandin 1_RT1	INCHIKEY:BSCHSQOJMPJDPL-KYWLMOCBSA-N	C 27H 37ClO 10	556.2	17.46	0.31
2-Aminoheptanedioic acid_RT1	7.065659	7.111912	6.665911	8.0109	7.979606	7.284473	7.671748	7.404398	7.582331			7.57028	7.54314	7.662789	8.014608	7.938476		7.973948		7.360128	7.479494	7.36136	7.861723	7.578105	2-Aminoheptanedioic acid_RT1	HMDB:HMDB34252	C 7H 13NO 4	175.1	1.17	0.19
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline_RT4		7.692742	7.220996					6.935107	6.957977	7.135688								7.660601	6.975853	7.875757	7.636018	7.99188			2-Amino-3,4-dimethylimidazo[4,5-f]quinoline_RT4	HMDB:HMDB29707	C 12H 12N 4	212.1	16.02	0.31
delta5-Convallamarogenin_RT1														7.487775			7.354148								delta5-Convallamarogenin_RT1	INCHIKEY:ALTRINCJVPIQNK-NHIXJPGBSA-N	C 27H 40O 4	428.3	8.47	0.55
N-docosanoyl taurine_RT17								6.651612										7.731825		7.761106					N-docosanoyl taurine_RT17	INCHIKEY:SAIMYQVCHHQQMU-UHFFFAOYSA-N	C 24H 49NO 4S	447.3	23.42	0.6
L-Phenylalanine, butyl ester			7.08228		6.978291	6.831816	6.61448	6.625742	6.656271		6.393923	6.515994		6.92812		6.999786			6.826566	6.870327	6.830894	6.726187	6.764716	6.552077	L-Phenylalanine, butyl ester	CASNO:2885-10-1	C 13H 19NO 2	221.1	10.49	0.66
Citbismine A_RT1	6.11698	6.107418		4.865998		5.446923	6.795601	6.670337	6.870151	6.094213	6.357275	6.312404	6.465594			5.196214			6.444735	6.698398	6.725266	6.630049	6.575481	6.234488	Citbismine A_RT1	HMDB:HMDB41086	C 35H 32N 2O 10	640.2	8.72	0
PG(P-18:0/18:1(9Z))_RT4							6.241623	6.626775	5.329529	5.309247				5.494198							6.372598				PG(P-18:0/18:1(9Z))_RT4	INCHIKEY:UMJCOGCIZCTHJM-SIVQSFSRSA-N	C 42H 81O 9P	760.6	17.56	0.04
DGTS 29:6										6.498916															DGTS 29:6	INCHIKEY:YGEXQFBOZASIHR-QZKSHBGDSA-N	C 39H 63NO 7	657.5	14.16	0.47
Isoplumbagin	7.408668	7.09799	7.769786	7.119321	7.291997	7.142537	7.418937	7.265279	7.323241	7.398594	6.594771	7.55419	7.212054	7.971872	7.310493	7.36996	7.547143	7.343872	6.364537	6.660991	6.621906	7.706697	7.198793	7.325357	Isoplumbagin	HMDB:HMDB35291	C 11H 8O 3	188	3.17	0.02
Carmaphycin B_RT2								7.047915							6.512877					6.904087					Carmaphycin B_RT2	INCHIKEY:ODAZGDXFSFEAAA-JJPBMRITSA-N	C 25H 45N 3O 7S	531.3	8.31	0.62
(4E,8E,10E-d18:3)sphingosine_RT5								6.950286	8.090794							8.031065			7.451583			7.335961		6.846686	(4E,8E,10E-d18:3)sphingosine_RT5	INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N	C 18H 33NO 2	295.3	11.36	0.52
PE(13:0/20:1(11Z))_RT1								6.712745																	PE(13:0/20:1(11Z))_RT1	INCHIKEY:GGFGIZMZBWSGOF-RDUIHUIXSA-N	C 38H 74NO 8P	703.5	13.22	0.47
Elenaic acid_RT3										6.341105					6.600773			6.446289	6.364779		4.82528				Elenaic acid_RT3	HMDB:HMDB39136	C 11H 14O 6	242.1	6.5	0.72
Margaroylglycine_RT4		7.406996	7.478921			7.750861	8.666245	8.324826	8.668079	8.548841	8.090916	8.266068	7.563493		8.250594	7.473281		7.581536		8.128534	8.347462	8.380371	8.028857	8.978077	Margaroylglycine_RT4	HMDB:HMDB13246	C 19H 37NO 3	327.3	15.91	0
Riesling acetal_RT6																			7.261665						Riesling acetal_RT6	HMDB:HMDB37562	C 13H 22O 3	226.2	16.88	0.47
Flavone, 4'-methoxy-6-acetyloxy-_RT3			5.78716		6.367898		6.767637	6.825686	6.620529	6.62356	6.889542	6.74975	5.968623		5.019112		6.227065	5.408498	6.729481	6.498968	6.838632	6.603184	6.629869	6.552763	Flavone, 4'-methoxy-6-acetyloxy-_RT3	CASNO:457930-02-8	C 18H 14O 5	310.1	7.2	0
SQDG 41:2_RT1		5.239487	4.923582		7.029715												7.07098		6.663851	6.790241					SQDG 41:2_RT1	INCHIKEY:HWGXJJLPTUYSHS-ZHMPDPETSA-N	C 50H 92O 12S	916.6	14.22	0.34
1-Octen-3-ol_RT5		8.678794	8.709573			8.482771									8.514091										1-Octen-3-ol_RT5	CASNO:3391-86-4	C 8H 16O	128.1	22.57	0.09
Procyanidin A2_RT1	9.762475	9.878308	8.455818	8.492246	8.449528	9.45651	8.344042	8.181183	9.061323	9.048223	8.621234	8.378682	8.85434	9.38166	8.816525	9.434534	9.518866	9.226301	8.360789						Procyanidin A2_RT1	CASNO:41743-41-3	C 30H 24O 12	576.1	7.51	0
Bitertanol_RT4	6.211595	6.272416	6.319032	6.02884	6.155654	6.323148	6.36388	6.257099	6.43105	6.371341	6.186034	6.266124		7.839067	6.142557	6.314874	7.614916	7.688982	6.347584	7.467555	6.367273	6.432963	6.507866	6.095352	Bitertanol_RT4	CASNO:55179-31-2	C 20H 23N 3O 2	337.2	20.78	0.36
PS(O-16:0/12:0)_RT1		6.916562	7.273426																						PS(O-16:0/12:0)_RT1	INCHIKEY:QKISPFFHFYCBQG-ZWXJPIIXSA-N	C 34H 68NO 9P	665.5	14.46	0.04
Solavetivone_RT5		8.413299		8.315819			8.477295									8.411023			8.516398		8.487029	8.43179	8.455215	8.458098	Solavetivone_RT5	HMDB:HMDB35657	C 15H 22O	218.2	24.63	0.14
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline_RT4				5.54186			6.126908	5.84465	4.824212	7.852767	7.679979	7.692366								3.98595		5.298882		7.816768	2-Amino-5,6-dichloro-3,4,-dihydroquinazoline_RT4	HMDB:HMDB60712	C 8H 7Cl 2N 3	215	22.11	0
Neoglabrescin A_RT1	6.353137	6.332965	6.418248		6.514409	6.008841	6.454126	6.722291	5.9189	6.329553	6.433401	6.297229	6.451671	6.446627	6.436439	5.691077	5.209181	6.179605	6.165059	7.281057		5.964354		6.335116	Neoglabrescin A_RT1	INCHIKEY:RWOHROIADKDRDD-XESBKENASA-N	C 23H 30O 9	450.2	6.97	0.6
Phosphatidylethanolamine alkenyl 20:0-22:6																				6.770084	4.582072	5.736756	6.576159		Phosphatidylethanolamine alkenyl 20:0-22:6	INCHIKEY:GWWKPJFGKBNJDJ-DYEXTAMESA-N	C 47H 82NO 7P	803.6	18.58	0.12
N-Stearoyltaurine_RT4																9.100174									N-Stearoyltaurine_RT4	CASNO:63155-80-6	C 20H 41NO 4S	391.3	13.16	0.47
2-Hydroxy-3-methoxyestrone_RT3								6.882403							5.493742						6.833176				2-Hydroxy-3-methoxyestrone_RT3	HMDB:HMDB11195	C 19H 24O 3	300.2	12.45	0.59
Nifurtimox		4.74779			5.055534		7.057277	6.671794	6.728839	6.727365	6.777782	6.705627				5.542055	6.081509	5.486953	4.626752	5.59637	6.040154	6.928843	6.830647	6.643689	Nifurtimox	CASNO:23256-30-6	C 10H 13N 3O 5S	287.1	1.04	0
PF-1052_130138_RT3							7.068495													7.732733			6.94321		PF-1052_130138_RT3	INCHIKEY:NPWKEUKXVOMELT-LNVKXUELSA-N	C 26H 39NO 4	429.3	13.28	0.58
MLS002153198-01!5-Carboxamidotryptamine hemiethanolate maleate salt	6.496147	6.564289	6.396921	6.594732	6.520057	6.53472	6.376881	6.378421	6.329958	6.360089	6.09129	6.266527	6.288991	6.632159	6.388633	6.383061	6.47626	6.502597	6.492915	6.511564	6.464725	6.403164	6.411114	6.370625	MLS002153198-01!5-Carboxamidotryptamine hemiethanolate maleate salt	INCHIKEY:PXRDFKQOHIZHFX-FJOGWHKWSA-L	C 17H 21N 3O 6	363.1	13.02	0.02
N-Lauroylglycine_RT2		7.092076			6.293692	6.66466	6.126639	5.602973	6.06215	6.278462	6.231494	4.882117	5.132021					6.824794		6.430388		6.353672	5.522291	5.385589	N-Lauroylglycine_RT2	HMDB:HMDB13272	C 14H 27NO 3	257.2	13.8	0.8
Farnesylthiosalicylic acid amide_RT2	6.693734	6.549075	6.761672	6.693771	6.65008	6.709218						6.361998	6.703819	7.0612	6.642556	6.744089	6.92169	6.748526	6.52273	3.979768	4.45496	5.173676	6.512848	4.702312	Farnesylthiosalicylic acid amide_RT2	CASNO:1092521-74-8	C 22H 31NOS	357.2	8.68	0
Quercetin 3-glucosyl-(1->3)-galactoside_RT1	7.364891	7.244445	7.129739	7.171651	7.231929	7.155702	6.374446	4.421019	5.962192	4.955591			6.987325	6.833004	7.151584		7.198104	7.082082	5.054802	5.323972		4.755437			Quercetin 3-glucosyl-(1->3)-galactoside_RT1	INCHIKEY:RAMYMBNTEMMDSX-LGJIECHPSA-N	C 27H 30O 17	626.1	5.47	0
4-Mercapto-5-methyl-3(2H)-thiophenone_RT3																								7.393147	4-Mercapto-5-methyl-3(2H)-thiophenone_RT3	HMDB:HMDB39828	C 5H 6OS 2	146	15.5	0.47
4-[(2-Furanylmethyl)thio]-2-pentanone_RT1	4.284474							7.23227	7.411309	6.41259	6.7473	7.224872		6.789403	6.983456				7.449786	7.069542	6.744852	7.330484	6.683812	6.762901	4-[(2-Furanylmethyl)thio]-2-pentanone_RT1	HMDB:HMDB36134	C 10H 14O 2S	198.1	13.05	0
Aflatoxin B1_RT1	5.182517	5.616418	6.549976	5.774268	5.282755	5.386671	5.308808	5.754099		5.383267		4.556859	6.09827	6.876638	6.655048	4.633664	5.280499	6.057602	5.755171	4.881582	5.010345		4.885121		Aflatoxin B1_RT1	CASNO:1162-65-8	C 17H 12O 6	312.1	2.75	0.01
cis, cis-stillingic acid_RT9								9.415053									9.357399				9.504311				cis, cis-stillingic acid_RT9	INCHIKEY:YKHVVNDSWHSBPA-JPDBVBESSA-N	C 10H 16O 2	168.1	25.22	0.65
7-Acetoxy-6-methoxycoumarin_RT2	4.379395				6.052019						6.32532		8.159519		8.020458	6.772022					6.66417		6.772951		7-Acetoxy-6-methoxycoumarin_RT2	HMDB:HMDB34345	C 12H 10O 5	234.1	2.92	0.45
MLS002154263-01!Clofilium tosylate92953-10-1_RT5	7.263157		7.176432																						MLS002154263-01!Clofilium tosylate92953-10-1_RT5	INCHIKEY:MOQZYUUHIWPDQC-UHFFFAOYSA-M	C 28H 44ClNO 3S	509.3	12.89	0.01
Diacetoxyscirpenol	6.563231	6.613493	6.845026	6.674688	6.959604	6.680274	6.448905	6.138397	6.327076	5.167021	5.928516		5.712465	6.285714	6.479167	7.065042	6.92932	7.132033	6.421003	5.587959	6.210742	6.081238	5.648686	5.475961	Diacetoxyscirpenol	HMDB:HMDB35104	C 19H 26O 7	366.2	1.21	0
Dihydropinosylvin_RT2				8.618704																					Dihydropinosylvin_RT2	INCHIKEY:LDBYHULIXFIJAZ-UHFFFAOYSA-N	C 14H 14O 2	214.1	19.96	0.47
Gaidic acid_RT4					6.799567														5.873684						Gaidic acid_RT4	INCHIKEY:ZVRMGCSSSYZGSM-CCEZHUSRSA-N	C 16H 30O 2	254.2	13.66	0.51
Cyclotetrasiloxane, octamethyl-_RT7			8.178493																						Cyclotetrasiloxane, octamethyl-_RT7	CASNO:556-67-2	C 8H 24O 4Si 4	296.1	9.83	0.47
Comptonin_RT7		6.617731	6.905232		6.386633	6.092727	6.890523	6.889138	6.934341	6.901473	6.16243			4.684093	6.173618	6.829412		6.951555	6.386502	6.482708	5.718628	6.498737	6.530029	6.721656	Comptonin_RT7	INCHIKEY:VWTJLHQGHXGHKG-UHFFFAOYSA-N	C 17H 16O 4	284.1	15.69	0.49
10-nitro-9E-octadecenoic acid_RT10		6.6891			6.974266																				10-nitro-9E-octadecenoic acid_RT10	INCHIKEY:WRADPCFZZWXOTI-BMRADRMJSA-N	C 18H 33NO 4	327.2	11.94	0.54
Luteolin 7,3'-dimethyl ether 5-glucoside_RT3								6.606875		6.757023	6.187769								6.707048	6.411801	6.251848	6.839005			Luteolin 7,3'-dimethyl ether 5-glucoside_RT3	INCHIKEY:NBFYCUPKRNEACE-GCDDADHNSA-N	C 24H 26O 10	474.2	12.81	0.19
Corchorifatty acid D_RT3	7.604206		7.341105	7.048375		7.894343							7.478331	7.675131	7.461131	8.026128	8.424215	8.209832							Corchorifatty acid D_RT3	HMDB:HMDB33243	C 18H 28O 4	308.2	7.4	0
Leukotriene E4 methyl ester_RT1	6.691329	6.505512	6.725047	6.387641	6.697914	6.348422							6.3126	6.668455	6.772542	6.637143	6.44209	6.14214							Leukotriene E4 methyl ester_RT1	INCHIKEY:FIXJQRIEAIDXEN-BDKJJGTQSA-N	C 24H 39NO 5S	453.3	9.5	0
2,3,5-Trichloromaleylacetate										6.376829	5.150933	5.653886												6.423738	2,3,5-Trichloromaleylacetate	HMDB:HMDB60361	C 6H 3Cl 3O 5	259.9	21.09	0.08
Biotripyrrin-a_RT5		7.086154	8.058052		4.761209	7.552035							6.734411	6.821711	7.153747	7.407672	7.388586	7.32742			8.664066				Biotripyrrin-a_RT5	HMDB:HMDB03323	C 25H 27N 3O 6	465.2	12.62	0.05
4"-O-methyl-EGCG_RT1								5.108902	5.146658								6.326939						4.924422		4"-O-methyl-EGCG_RT1	INCHIKEY:BMJHAAZDURGGSC-TZIWHRDSSA-N	C 23H 20O 11	472.1	3.03	0.46
Isoaustin_RT2			4.890271	5.159816	5.435185		6.31499	6.104605		6.174053	5.699681	4.90987				6.20895			6.42177	5.217752	6.092247	6.851265	5.881282	6.168236	Isoaustin_RT2	HMDB:HMDB30043	C 27H 32O 9	500.2	6.8	0.04
Loganin pentaacetate_RT3							5.793516		6.566123	6.9145									6.611783	6.996214		4.858546	6.552485	6.78119	Loganin pentaacetate_RT3	INCHIKEY:AEJMLRVPTZEQEF-HISSRJBZSA-N	C 27H 36O 15	600.2	15.7	0.12
Methylthiomethyl 2-methylbutanethiolate_RT8			7.764509				8.268653	7.310364				7.797409				7.330287	7.915454								Methylthiomethyl 2-methylbutanethiolate_RT8	HMDB:HMDB31714	C 7H 14OS 2	178	20.66	0.45
PA(18:3(6Z,9Z,12Z)/0:0)_RT1	6.885204	6.729291	7.367039	7.268282	7.392854	6.611521	7.012671	7.082111	7.465652	6.99212	5.545161	6.87467	7.317909	7.330671	7.658388	7.769609	7.147595	6.081916	7.490458	7.331596	6.763311	7.185643	6.621981	7.120595	PA(18:3(6Z,9Z,12Z)/0:0)_RT1	INCHIKEY:KWFUSJZUJLGPTO-ZJVPVJIZSA-N	C 21H 37O 7P	432.2	9.82	0.52
Sudan I_RT2		5.546943			5.703504		6.13061	6.047088	5.629698	5.287688		4.605676	6.741355		5.944685		4.777184		6.23577	6.188307	5.889482	6.106528	5.578697	6.212031	Sudan I_RT2	INCHIKEY:MRQIXHXHHPWVIL-ISLYRVAYSA-N	C 16H 12N 2O	248.1	9.95	0.02
ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate	5.95441	5.504075	6.000489	6.28532			5.646667						7.2207	6.826481	7.348013										ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate	INCHIKEY:YKGYIDJEEQRWQH-UHFFFAOYSA-N	C 16H 23N 3O 4	321.2	1.14	0
5-Hydroxypyrazinamide_RT2		6.429741			6.293897		7.293688	6.772847	7.280596	7.365659	6.164793	5.955842	6.643954	7.108877	7.135404	6.397508	6.733582	6.746669	7.084131	7.097275	6.919752	6.578863	6.193783	6.524817	5-Hydroxypyrazinamide_RT2	HMDB:HMDB01978	C 5H 5N 3O 2	139	8.93	0
SM 46:2	6.340993	5.805211	4.831316	6.148088	5.975714	5.918813	6.176824	4.478668	7.890737	5.226597						6.762499	6.750138	7.437225	4.837431	5.299364	5.924327	5.755179	5.742982	5.734517	SM 46:2	INCHIKEY:HRDHCMCVZYUELP-PWVHQUJANA-N	C 51H 101N 2O 6P	868.7	11.35	0.01
Val-Leu-Arg_RT1							4.800551			5.321672		5.624077			4.217175				5.77831	4.844153		6.420013	6.093236		Val-Leu-Arg_RT1	INCHIKEY:OTJMMKPMLUNTQT-UHFFFAOYSA-N	C 17H 34N 6O 4	386.3	6.91	0.08
lysoDGTS 18:3_RT2																			5.717506	6.062226	6.465865	6.819415	7.018871	6.555543	lysoDGTS 18:3_RT2	INCHIKEY:RLVYKFYTLKVIPF-OBWVEWQSNA-N	C 28H 49NO 6	495.4	13.83	0
Lys-Thr-Arg_RT2																	6.462749	6.207272							Lys-Thr-Arg_RT2	INCHIKEY:TVHCDSBMFQYPNA-UHFFFAOYSA-N	C 16H 33N 7O 5	403.3	8.7	0.03
5,6-Isopropylidene-L-ascorbic acid_RT4							4.828886		5.6476	4.723129				6.021757	5.881754		5.684327	6.329561	4.603308						5,6-Isopropylidene-L-ascorbic acid_RT4	CASNO:15042-01-0	C 9H 12O 6	216.1	9.05	0.08
N-Stearoyltaurine_RT11				8.866844	8.915291	8.717924					8.761901	8.899275	8.826055	8.790371	8.848289						9.178531	9.129751			N-Stearoyltaurine_RT11	CASNO:63155-80-6	C 20H 41NO 4S	391.3	25.31	0.17
Disperse Yellow 4_RT1	6.315374	5.862996	6.359078	6.445036	6.525585	5.909687							5.876796	6.401811	6.494151	6.148727	6.223483	5.97416							Disperse Yellow 4_RT1	CASNO:6407-80-3	C 15H 11N 3O 2	265.1	0.94	0
G1Cer 30:3_RT3			6.941607	6.230772	6.001039	5.660425				7.411257	7.36583	8.01917			6.080551	7.143276						7.781089	8.165522	7.621474	G1Cer 30:3_RT3	INCHIKEY:YJCRHORTUPHXHN-HUWATAKONA-N	C 36H 65NO 8	639.5	11.21	0
MLS001074103-01!_RT3	6.814268	6.669267	6.622219	6.686352	6.703725	6.551407	6.473427	6.450477	6.351791	6.573366	6.387985	6.183811	5.941984	6.596928	6.543658	6.707267	6.875479	6.884545	6.625299	6.67369	6.663325	6.78539	6.671819	6.517051	MLS001074103-01!_RT3	INCHIKEY:IPWGSXZCDPTDEH-UHFFFAOYSA-N	C 16H 26ClNO 3	315.2	12.49	0.03
2-Phenylethanol, sulfate_RT1		6.877874	6.740648			6.442763	5.331834	5.839527	5.96934	5.360565		5.10384		5.808166	5.857702	6.330445		5.796412	5.634345	4.758332	5.855635	4.823752			2-Phenylethanol, sulfate_RT1	CASNO:183431-78-9	C 8H 10O 4S	202	1.17	0.54
Fertaric acid_RT3				8.450815									8.293492					8.503662							Fertaric acid_RT3	HMDB:HMDB29199	C 14H 14O 9	326.1	23.92	0.65
18alpha-Glycyrrhetinic acid_RT4					7.550588	7.910233			8.124804	8.010763	7.535394		7.663668	7.458557		8.330169	7.994939	8.494221		7.781157			7.338297	7.336607	18alpha-Glycyrrhetinic acid_RT4	INCHIKEY:MPDGHEJMBKOTSU-PMTKVOBESA-N	C 30H 46O 4	470.3	15.27	0.05
MLS001141093-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT3	4.276583	7.884246	6.994939	5.262914	5.078413		5.911657	6.634176	7.079065	6.989686	6.09798	6.805802				5.605587	6.122154	6.333223	4.565924	6.58162	6.121831	6.374298	4.591832	5.912728	MLS001141093-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide_RT3	INCHIKEY:BRFNOJXPTOLWMI-LPHOPBHVSA-N	C 23H 36N 4O 4	432.3	16.14	0.03
Luteolin 7,3'-dimethyl ether 4'-apiosyl-(1->2)-glucoside_RT2	7.141459	7.042331	7.021943	6.790066	6.939881	6.96178							6.875734			7.038526	6.85015	6.915824	6.551198	7.077146	6.537665	6.821886			Luteolin 7,3'-dimethyl ether 4'-apiosyl-(1->2)-glucoside_RT2	INCHIKEY:HXGMFRZFNQCALH-UHFFFAOYSA-N	C 28H 32O 15	608.2	6.51	0
3,4-Dihydroxyphenylacetaldehyde_RT10														8.668802											3,4-Dihydroxyphenylacetaldehyde_RT10	HMDB:HMDB03791	C 8H 8O 3	152	28.86	0.47
Lofepramine	6.007215	5.790506	4.901661	5.469803			6.529423	6.037335	5.82581	6.495651		5.958124			5.724955	6.071172	5.145801		5.639435	6.493986	5.876835	6.262761		5.584334	Lofepramine	CASNO:23047-25-8	C 26H 27ClN 2O	418.2	16.17	0.29
PS(O-16:0/22:4(7Z,10Z,13Z,16Z))_RT1	6.357064																								PS(O-16:0/22:4(7Z,10Z,13Z,16Z))_RT1	INCHIKEY:XUYUMDZIVXTUTR-WSGRAWOCSA-N	C 44H 80NO 9P	797.6	15.29	0.47
N-Oxyclozapine_RT8							6.990431															7.287557			N-Oxyclozapine_RT8	CASNO:34233-69-7	C 18H 19ClN 4O	342.1	11.7	0.54
Di(propylene glycol) butyl ether	7.419321	7.164767	7.501105	6.977933	7.202584	7.147825	6.766355	7.078956	6.669835	7.243145	7.552696	7.535078	7.128609	7.431872	7.329909	7.073583	7.489127	7.29954	7.249134	7.504667	7.169629	7.453827	7.031668	7.141972	Di(propylene glycol) butyl ether	CASNO:29911-28-2	C 10H 22O 3	190.2	10.31	0.03
MLS001074102-01!	7.093065	6.822436	7.007769	7.19337	6.878594	7.037553	5.328284		5.686242	5.287332			5.711082	6.487684	5.697202	6.485308	6.111179	6.869927	4.883747	5.984342	5.615698		4.949209		MLS001074102-01!	INCHIKEY:PGNKBEARDDELNB-UHFFFAOYSA-N	C 16H 29N 3O 8	391.2	10.55	0
PA(17:1(9Z)/22:0)_RT2				6.356058				6.005754	5.10682						6.746473										PA(17:1(9Z)/22:0)_RT2	INCHIKEY:FHHXIHAIBGWNRS-KWNHIAGJSA-N	C 42H 81O 8P	744.6	15.9	0.58
PF-1052_130138_RT5	4.290532												6.080482			4.94989			7.207522			5.826157			PF-1052_130138_RT5	INCHIKEY:NPWKEUKXVOMELT-LNVKXUELSA-N	C 26H 39NO 4	429.3	16.07	0.74
4-Hydroxycoumarin_RT9	7.699777	7.557925	7.622138	7.654009	7.519565	6.770094	7.62566	7.682133	7.537489	7.788402	7.460428	7.496521		7.638236		7.50533	7.8581	7.847727	7.863839	7.904117	7.860723	7.873439	7.64935	7.545484	4-Hydroxycoumarin_RT9	CASNO:1076-38-6	C 9H 6O 3	162	26.26	0.03
PS(O-16:0/22:2(13Z,16Z))							7.198984	6.279127		4.695764												7.044935	6.402832		PS(O-16:0/22:2(13Z,16Z))	INCHIKEY:YFUXUUHUZZVZFB-KVIBDXDUSA-N	C 44H 84NO 9P	801.6	15.84	0.03
Spongipregnoloside C		5.496454			5.041245		7.332202		6.33393	6.352679	6.329671	6.551049							6.748617	6.986698	7.712607	7.325569	7.518544	6.357584	Spongipregnoloside C	INCHIKEY:NDEUIBHHZWDISF-RAOQGFHASA-N	C 39H 62O 15	770.4	12.88	0
Maytenin_RT2	7.47168	6.893069	7.133092	5.623878	5.94747	5.767421	6.542704	7.73274	7.686976	7.25707	7.462832	7.512906				7.333561	7.493187	6.71823	7.40368	7.066539	7.334713	7.344446	7.238295	6.8699	Maytenin_RT2	INCHIKEY:WSTYNZDAOAEEKG-JCNSEWGNSA-N	C 28H 36O 3	420.3	16.18	0
1,4-Piperazinediethanesulfonic acid_RT1					5.365687	4.939825	7.211609	7.067111	6.797897	7.0512	7.237126	7.173821	5.060862	4.221893	5.468369	6.754768	7.113864	7.074236	7.057688	7.323667	6.99055	7.551711	7.228145	6.814354	1,4-Piperazinediethanesulfonic acid_RT1	CASNO:5625-37-6	C 8H 18N 2O 6S 2	302.1	1.1	0
Stanozolol-d3_RT8																	7.108934								Stanozolol-d3_RT8	CASNO:88247-87-4	C 21H 32N 2O	331.3	16.7	0.47
PC(18:2(9Z,11Z)/18:2(9Z,11Z))_RT1																			6.983579						PC(18:2(9Z,11Z)/18:2(9Z,11Z))_RT1	INCHIKEY:FDJMFFOKIXCKTF-MMWMKIJTSA-N	C 44H 80NO 8P	781.6	10.89	0.47
Clindamycin hydrochloride (Dalacin)_RT4										6.829586	7.32562	6.779761										6.566528	6.869123	7.011447	Clindamycin hydrochloride (Dalacin)_RT4	INCHIKEY:AUODDLQVRAJAJM-SSHZUBKLSA-N	C 18H 34Cl 2N 2O 5S	460.2	12.37	0
MLS000860007-01!CGS-12066A maleate salt_RT1							6.674717	4.46708	5.419351	4.362859		4.866382	5.08828		5.06131		4.584937		5.225069			4.909871		5.251674	MLS000860007-01!CGS-12066A maleate salt_RT1	INCHIKEY:ZBPAHEUAJMCLRD-BTJKTKAUSA-N	C 21H 21F 3N 4O 4	450.2	7.73	0.11
Triton X 100	6.389781			6.313489	6.296845	6.47147	6.384755			6.347861	5.320744	6.493539	5.539126				6.695215	6.410266	6.693804	6.568668	6.589826	6.659101	6.603603	5.069412	Triton X 100	HMDB:HMDB38380	C 24H 42O 2	362.3	16.84	0.16
Perindopril_RT1													7.317445	6.312346				7.781905							Perindopril_RT1	HMDB:HMDB14928	C 19H 32N 2O 5	368.2	12.26	0.42
PGF2alpha-EA(d4)_RT2	6.967931	7.141053	6.760101	7.100748	6.928981	6.668281	7.087334	7.09336	6.846099	6.654555	6.354352	6.433846	7.708885	7.488113	7.393376	7.11869	6.877228	7.110693	7.301746	6.936028	6.856932	7.275765	6.772605	7.265634	PGF2alpha-EA(d4)_RT2	INCHIKEY:XCVCLIRZZCGEMU-BREJCMGSSA-N	C 22H 39NO 5	401.3	17.54	0
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine_RT2	5.51502		6.927277	7.083687		7.155324								5.868352		6.862871									N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine_RT2	INCHIKEY:PCSYNZSWISKYPW-DOFZRALJSA-N	C 28H 42N 2O 3S	486.3	13.77	0.19
5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene_RT2	5.416986	5.093971	5.811559	5.405782	6.323688		5.926697	4.457808	6.462204	6.540116	4.818084	6.185668		5.797436	6.095306	5.955637	4.883386	5.174118				5.832395			5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene_RT2	HMDB:HMDB38430	C 13H 10S 2	230	1.71	0.33
1-Octen-3-ol_RT6				8.541994	8.639797		8.713852	8.764795		8.771471	8.576476		8.486566	8.514144		8.625016		8.798895	8.864394	8.885454	8.880659	8.83553	8.679068	8.64694	1-Octen-3-ol_RT6	CASNO:3391-86-4	C 8H 16O	128.1	24.72	0.05
1-Isothiocyanato-8-(methylthio)octane_RT4	8.078919	8.047747	8.244682		8.216127	7.894763	8.23378		8.08353	8.269903	7.865505		8.503654		8.428208	7.99329				8.26665				8.174921	1-Isothiocyanato-8-(methylthio)octane_RT4	HMDB:HMDB38447	C 10H 19NS 2	217.1	19.32	0.71
Quercetin 3-(2'',3'',4''-triacetylgalactoside)_RT1	8.478197	8.618677	8.688698	8.680285	8.659197		8.973913	9.037814	8.785109	9.082098	8.652719	8.94129	8.493979		8.646817		8.684014	8.653001	8.941271	8.879664	8.965969	8.861035	8.926526	8.977432	Quercetin 3-(2'',3'',4''-triacetylgalactoside)_RT1	INCHIKEY:AXCXJIKUZOEPMX-IAVYKGGUSA-N	C 27H 26O 15	590.1	14.43	0.01
3-O-Demethylamorphigenin_RT1			5.89581						5.670385	5.429893	5.998182		6.067752	5.547971	6.41082		5.880795	5.921607	5.458055	5.145098	5.539796			5.163393	3-O-Demethylamorphigenin_RT1	INCHIKEY:ABUBWVZSQKAKIK-UHFFFAOYSA-N	C 22H 20O 7	396.1	1.36	0.1
PG(P-20:0/12:0)						5.40156				5.082727						6.671124			6.814321						PG(P-20:0/12:0)	INCHIKEY:NQIHYZKUOJARMD-HEEHXVFUSA-N	C 38H 75O 9P	706.5	15.78	0.65
Cilastatin	7.050043	6.988489	7.035763	6.83539	6.764803	6.885643	6.23065	6.480437	6.162596	6.051598	5.689397	6.290708	6.696951	6.781837	7.151279	6.378942	6.569214	6.847761	6.246871	6.126909	6.263456	5.32076	5.986128	6.233024	Cilastatin	CASNO:82009-34-5	C 16H 26N 2O 5S	358.2	7.5	0
PA 39:8																			6.401401						PA 39:8	INCHIKEY:CDGFCKOZHJOQCK-GKEAMIEYNA-N	C 42H 67O 8P	730.5	15.22	0.47
Hildecarpidin_RT3														4.803898		6.430337	7.281145			4.918574	6.336634				Hildecarpidin_RT3	INCHIKEY:DJHQWCYVXKGRAS-UHFFFAOYSA-N	C 21H 18O 7	382.1	10.6	0.05
PS(18:1(9Z)/20:3(8Z,11Z,14Z))_RT1				6.394935	5.251114	5.852594												4.413836							PS(18:1(9Z)/20:3(8Z,11Z,14Z))_RT1	HMDB:HMDB12393	C 44H 78NO 10P	811.5	11.89	0
Prednisolone, 3,20-bisethoxime		6.564662	6.723462		6.645845		7.10429	7.284054	7.264415	6.969314	6.799122	7.052436			6.638662	7.065378	6.332315	5.778305	7.12167	7.086399	6.874754	6.658683	6.635763	6.896395	Prednisolone, 3,20-bisethoxime	CASNO:1047647-42-6	C 25H 38N 2O 5	446.3	15.61	0.02
Isoamyl 2-furonpropionate_RT4											7.685236									8.526259		8.500641			Isoamyl 2-furonpropionate_RT4	HMDB:HMDB37735	C 12H 18O 3	210.1	9.54	0.61
Phthalic anhydride_RT9																			9.976089						Phthalic anhydride_RT9	CASNO:85-44-9	C 8H 4O 3	148	29.46	0.47
MLS001158086-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-2-phenylacetic acid_RT1							5.142061		5.367008	6.435216	6.179981	6.293979		4.991432	4.632136				6.100535					6.156881	MLS001158086-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-2-phenylacetic acid_RT1	INCHIKEY:SDNXPMNXCUDQGQ-RBUKOAKNSA-N	C 23H 25N 5O 4	435.2	10.14	0.01
Isocurcumenol_RT7				8.888465			9.044757		8.924902	9.12776		8.945045		8.834622		8.896652		9.062098		9.239527	9.250044	9.189582	9.041945	9.012559	Isocurcumenol_RT7	HMDB:HMDB36647	C 15H 22O 2	234.2	25.17	0.17
O-Deethylated candesartan_RT3											7.214883														O-Deethylated candesartan_RT3	HMDB:HMDB13842	C 22H 16N 6O 3	412.1	6.41	0.47
Hawkinsin_RT6		7.523133			7.496933	7.183182	7.109316	7.210338	7.160046	7.131034		6.877791	7.177066	7.221906	7.480479	6.953904	7.158666	7.069211	7.498986	7.188335	6.103554				Hawkinsin_RT6	HMDB:HMDB02354	C 11H 17NO 6S	291.1	13.68	0.12
Tribenzylamine N-oxide_RT5				6.74216			6.675584	6.629401	6.685407	6.831176	6.287806	6.170344				6.781502					6.758387		6.839432	6.44276	Tribenzylamine N-oxide_RT5	CASNO:6852-46-6	C 21H 21NO	303.2	13.51	0.22
NCGC00381386-01!2-(7-hydroxy-6-methyloctyl)-2H-furan-5-one_RT4								8.605927			7.687656	7.786106													NCGC00381386-01!2-(7-hydroxy-6-methyloctyl)-2H-furan-5-one_RT4	INCHIKEY:AEPMKZIOUKHDOO-UHFFFAOYSA-N	C 13H 22O 3	226.2	13.8	0.42
N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT3																								7.06504	N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT3	INCHIKEY:HVEFQBBVYPUGOM-DOFZRALJSA-N	C 24H 41NO 3	391.3	18.29	0.47
Bis(4-fluoro-3-nitrophenyl)sulfone_RT4																			6.654233						Bis(4-fluoro-3-nitrophenyl)sulfone_RT4	CASNO:312-30-1	C 12H 6F 2N 2O 6S	344	4.04	0.47
DGDG 34:10_RT3							8.957844	6.333141		5.184553			5.914055							6.226422	5.899846				DGDG 34:10_RT3	INCHIKEY:JAFJRDVJOGXVLL-DSPFQEOBSA-N	C 49H 72O 15	900.5	12.87	0.12
PS 47:6_RT3	8.005759																								PS 47:6_RT3	INCHIKEY:HNYDUUXMTZPDMU-SYMHXKKPNA-N	C 53H 92NO 10P	933.6	15.03	0.47
Nandrolone_RT4	8.522363	8.299695	8.600101	8.569266	8.526692	8.359448	7.313665	7.483243	7.905663				8.49583	8.373435	8.297261	8.468133	8.620715	8.524448	8.223934	8.285115	8.314736	8.226722			Nandrolone_RT4	CASNO:434-22-0	C 18H 26O 2	274.2	9.52	0
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid_RT1			7.001768	6.638159	6.521202	6.922909							5.102082			4.635714	6.172365	6.453327							9,13-dihydroxy-12-ethoxy-10-octadecenoic acid_RT1	INCHIKEY:IEEBTNFNSJRPDT-FOCLMDBBSA-N	C 20H 38O 5	358.3	9.48	0
NCGC00385245-01!(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide_RT6							5.492687				6.716041			4.561626	6.093528				5.500365		7.815855	4.227564		6.67344	NCGC00385245-01!(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide_RT6	INCHIKEY:DRMOIHOBUYFDKF-HMZUNPFJSA-N	C 26H 37NO 3	411.3	18.83	0.5
Urolithin A_RT3	5.846638	7.011085			7.239708	4.906021							7.760726	7.667391											Urolithin A_RT3	HMDB:HMDB13695	C 13H 8O 4	228	16.33	0.08
L-Isoleucine, N-benzoyl	6.612941	6.698763	6.530612	6.309732	6.704879	6.634795	7.360298	7.181831	7.129013	6.761738	7.015069	6.492819	6.708138	7.201662	7.192783	7.23794	7.22961	7.354026	7.073855	6.705866	7.259166	7.06284	7.076788	6.27035	L-Isoleucine, N-benzoyl	CASNO:36578-01-5	C 13H 17NO 3	235.1	1.11	0.02
Peonidin 3-[2-(xylosyl)galactoside]_RT2								6.979817			5.901654	6.292254	8.140088			7.861138					6.671866	6.242197			Peonidin 3-[2-(xylosyl)galactoside]_RT2	INCHIKEY:PYUGATAPBPHGFK-FDYPQBHDSA-O	C 27H 31O 15	595.2	7.85	0.85
Phosphatidylcholine lyso 20:2_RT3	6.277723	6.602663	6.811985		5.068742	6.206721											5.538587								Phosphatidylcholine lyso 20:2_RT3	INCHIKEY:UYFMNJBGVSPBGJ-LTXDKZCQSA-N	C 28H 54NO 7P	547.4	16.2	0
Justisolin_RT1								6.789913				7.108604			6.277871					6.935078	7.044093				Justisolin_RT1	HMDB:HMDB38932	C 20H 18O 7	370.1	10.93	0.26
4-Mercapto-5-methyl-3(2H)-thiophenone_RT2							7.175579	7.129931		6.908098		6.898653	7.100204						7.173363	7.471314	7.158833		7.376739		4-Mercapto-5-methyl-3(2H)-thiophenone_RT2	HMDB:HMDB39828	C 5H 6OS 2	146	14.89	0.04
11-beta-hydroxyandrosterone-3-glucuronide_RT1	4.655799	6.111786		6.000508	6.546306	6.360063		8.03079					6.830371				5.920536	6.388218			7.931587			6.554071	11-beta-hydroxyandrosterone-3-glucuronide_RT1	INCHIKEY:BRPLOVMHAFXVOQ-FCDCEIOTSA-N	C 25H 38O 9	482.3	8.06	0.8
Simulanoquinoline_RT2		7.518135								6.808216			7.583766							6.870233					Simulanoquinoline_RT2	HMDB:HMDB40379	C 37H 34N 2O 7	618.2	9.93	0.68
Furodysin_RT2																8.197349									Furodysin_RT2	INCHIKEY:DIPYJSWOBDKTRL-UHFFFAOYSA-N	C 15H 20O	216.2	2.77	0.47
PG 25:1_RT1			5.224734	6.239711	6.066814		6.57429	6.5426	6.320856	6.058895	6.103385	6.439153	6.628067		5.775455		6.101964		6.573525	6.563986	6.345114	6.441984	6.500864	6.600508	PG 25:1_RT1	INCHIKEY:VCSXSYYBRBAGCE-DFGKVQJWNA-N	C 31H 59O 10P	622.4	9.97	0.01
MLS001140694-01!4-[[[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid_RT1	6.36029	6.199468	6.142054			5.951109								6.280984	5.536978	6.457844	6.080428	4.753325							MLS001140694-01!4-[[[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid_RT1	INCHIKEY:DARWWBXHWMVULB-VVZXFCFCSA-N	C 31H 38N 4O 6	562.3	10.65	0
Divanillin_RT4																			6.374167	7.309084					Divanillin_RT4	HMDB:HMDB32245	C 16H 14O 6	302.1	8.41	0.14
Darunavir Ethanolate (Prezista)_RT2				7.33647	6.260098									6.994044	6.791061										Darunavir Ethanolate (Prezista)_RT2	INCHIKEY:QWSHKNICRJHQCY-CMJCYPFVSA-N	C 29H 43N 3O 8S	593.3	10.06	0.09
Methyl (E)-2-dodecenoate_RT5				8.359573	8.425745		8.477251	8.50447	8.358658	8.53247	8.304445	8.396348	8.308101	8.328759		8.389861		8.544031	8.630724	8.656998	8.637186	8.587805	8.465218	8.41876	Methyl (E)-2-dodecenoate_RT5	HMDB:HMDB31028	C 13H 24O 2	212.2	25.08	0
Koenigine_RT3	6.855301	6.764139		7.626869	7.349514	7.002827	7.467171	6.834716		6.5175	7.134422	7.505949	6.687126	7.030585	6.984593	6.655324	7.16581	7.302135		7.071932		6.690928		6.824196	Koenigine_RT3	HMDB:HMDB30207	C 19H 19NO 3	309.1	9.45	0.27
DG(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]_RT5																				6.7853					DG(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]_RT5	INCHIKEY:PBTFNQHSIYCLII-WDTXVJSOSA-N	C 40H 64O 5	624.5	13.61	0.47
PS 27:2				4.869761										6.313818	5.890116	6.807259	4.789188								PS 27:2	INCHIKEY:KQPWDOIZDBRSMI-SCEGMPFINA-N	C 33H 60NO 10P	661.4	13.35	0.14
Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)	6.511053	6.744333	7.159146	7.251968	7.039227		6.853135						6.395628		6.406062				6.604936	6.703227					Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)	INCHIKEY:MWFHUILXIXNBKO-ZZDWMONASA-O	C 40H 41O 22	873.2	7.98	0.06
Dityrosine	8.52301	8.482916	8.221582	8.672416	8.769345	8.375762	6.665096	7.25569	7.272377	7.284456	6.301178	7.000542	6.773772	7.701312	7.861789	8.352036	8.274639	8.148938	7.728792	7.894477	7.274506	7.275567	6.950224	5.533127	Dityrosine	HMDB:HMDB06045	C 18H 20N 2O 6	360.1	1.22	0
MLS001148181-01!Pheniramine maleate salt								6.51698																	MLS001148181-01!Pheniramine maleate salt	INCHIKEY:SSOXZAQUVINQSA-BTJKTKAUSA-N	C 20H 24N 2O 4	356.2	13.87	0.47
10Z-Dodecen-1-ol_RT10												7.319409				7.882243									10Z-Dodecen-1-ol_RT10	INCHIKEY:JLQAHGGMRAJUMJ-IHWYPQMZSA-N	C 12H 24O	184.2	27.34	0.52
N-docosahexaenoyl glutamic acid									6.509766				5.371795												N-docosahexaenoyl glutamic acid	INCHIKEY:NMAOXADCTJAFFT-PJEZTNATSA-N	C 27H 39NO 5	457.3	13.41	0.5
Capecitabine_RT2																		7.988358							Capecitabine_RT2	CASNO:154361-50-9	C 15H 22FN 3O 6	359.1	3.21	0.47
19-hydroxy-nonadecanoic acid_RT2			5.309311	6.466951	6.823443		6.914804	7.179325	5.044065		5.610925	6.534249	5.506522				5.540864	6.47889			7.267364		7.066649	6.892545	19-hydroxy-nonadecanoic acid_RT2	INCHIKEY:LSEAKSNIGVHVQY-UHFFFAOYSA-N	C 19H 38O 3	314.3	11.4	0.59
Androstenol	7.215684	6.490687	6.796138	7.211569	4.776777			4.81339		6.944004				7.208209	7.25457	4.629058	7.403584	7.406681	7.320603	7.382208	7.2274	7.254805	4.600884		Androstenol	HMDB:HMDB05935	C 19H 30O	274.2	25.69	0.19
(S)-3-Mercaptohexyl butyrate_RT3					7.420943	7.027106																			(S)-3-Mercaptohexyl butyrate_RT3	HMDB:HMDB37765	C 10H 20O 2S	204.1	6.48	0.05
Ethyl aconitate_RT7	7.26675												6.057427												Ethyl aconitate_RT7	HMDB:HMDB40275	C 8H 10O 6	202	16.72	0.5
(R)-Shinanolone_RT3					7.802682																				(R)-Shinanolone_RT3	HMDB:HMDB30580	C 11H 12O 3	192.1	8.59	0.47
3-hydroxy-cis-5-octenoylcarnitine_RT3																	6.426461								3-hydroxy-cis-5-octenoylcarnitine_RT3	INCHIKEY:YVCSXKPTXFIUHA-SREVYHEPSA-N	C 15H 27NO 5	301.2	9.56	0.47
PS(15:0/22:4(7Z,10Z,13Z,16Z))_RT2			6.357198												6.288048			5.029828		4.016003					PS(15:0/22:4(7Z,10Z,13Z,16Z))_RT2	INCHIKEY:BQPJICZGNQLKOT-ZOHXUKRYSA-N	C 43H 76NO 10P	797.5	19.55	0.66
NCGC00180708-02!(2R,3R,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one_RT3	8.131631		8.084138		7.496026		7.121454	7.064069		8.184287	7.676506	6.7694				5.254393	8.479864	8.186716	8.936441	8.345701	8.146487	8.046629	6.807859	6.99227	NCGC00180708-02!(2R,3R,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one_RT3	INCHIKEY:MPOXQBRZHHNMER-RVZXZRSKSA-N	C 14H 22O 4	254.2	15.51	0.06
Pelargonidin 3-lathyroside_RT2			4.939722		6.037248		6.000307	5.51385		5.904393	5.71568	5.839367	6.504059	6.089464	6.281497		5.628292		5.93025	6.370082	6.191449	5.357187	6.475664	5.896416	Pelargonidin 3-lathyroside_RT2	INCHIKEY:NKUOSFBSKVBOJC-HVHHODJLSA-O	C 26H 29O 14	565.2	12.72	0.01
Talinolol_RT2	9.554085																								Talinolol_RT2	HMDB:HMDB42020	C 20H 33N 3O 3	363.3	2.51	0.47
Mesoxalic acid_RT1							5.208321			5.598159									6.228008	6.181977		6.493185		4.622586	Mesoxalic acid_RT1	HMDB:HMDB31522	C 3H 2O 5	118	12.37	0.21
MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE_RT1	6.370783			6.439563		6.557839	5.311086	4.79089	4.834119	5.927869	6.021091	5.541506	5.606203			6.447833				5.943379	6.008687	5.805903	4.578407		MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE_RT1	INCHIKEY:NWJLHLTVRVTJGR-UHFFFAOYSA-N	C 8H 13ClN 4	200.1	1.04	0.75
Cystamine_RT5									7.291094																Cystamine_RT5	CASNO:51-85-4	C 4H 12N 2S 2	152	18.04	0.47
threo-Syringoylglycerol	6.59514		6.858335		5.06425		6.927277	7.252313	7.31593	7.416732		7.144487	5.820504		5.253881	6.079859			6.563855	6.823668	7.140617	7.432306	7.020114	7.430036	threo-Syringoylglycerol	HMDB:HMDB31237	C 11H 16O 6	244.1	16.42	0
C16 Sphinganine_RT2	5.65378	4.764686	5.089191	5.797133			4.78047			5.906041				6.568172	6.649703	6.230365	6.515	6.735096	6.789904	7.295466	6.765362	6.964941			C16 Sphinganine_RT2	INCHIKEY:ZKLREJQHRKUJHD-JKSUJKDBSA-N	C 16H 35NO 2	273.3	15.2	0.03
MLS001160080-01!2-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxypropanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT1							7.093379	7.30786	7.210893	6.686101	7.531443	6.981302							7.034818	6.545429	7.22135	7.025831	6.727531	7.125216	MLS001160080-01!2-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxypropanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT1	INCHIKEY:QPOOMJOQGJEDNY-UHFFFAOYSA-N	C 28H 30N 2O 7	506.2	8.75	0
MLS000877017-01!(3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione_RT3																							7.827004		MLS000877017-01!(3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione_RT3	INCHIKEY:BDDNYDPRCCDQQJ-PBHICJAKSA-N	C 17H 14N 2O 4	310.1	9.26	0.47
MG(18:1(11Z)/0:0/0:0)_RT8	7.61715	7.63025	7.594746	7.354072	7.545952	7.435549	7.636215	7.714526		7.72662	7.442398		5.068902	7.600131	7.702143	7.612342	7.883637	7.807275	7.712298	7.811965	7.673141	7.905767	7.671181	7.684994	MG(18:1(11Z)/0:0/0:0)_RT8	HMDB:HMDB11566	C 21H 40O 4	356.3	21.08	0.61
Progesterone 3-biotin_RT3	7.693321	7.764953	7.965671		8.106212	8.278231							8.175776	7.971004		8.135265				7.699341	8.021561	7.837223		7.761785	Progesterone 3-biotin_RT3	INCHIKEY:YDTYUCKIDRPFKB-BCBUBDITSA-N	C 38H 59N 5O 5S	697.4	12.82	0.33
2-(Hydroxymethyl)benzoic acid_RT6			8.979717		9.001537																				2-(Hydroxymethyl)benzoic acid_RT6	HMDB:HMDB32594	C 8H 8O 3	152	22.62	0.56
Conivaptan HCl (Vaprisol)_RT4		4.75356			6.36228		6.446217		6.74805		7.021192	7.311091		6.494746		5.819082						6.660317		6.310011	Conivaptan HCl (Vaprisol)_RT4	INCHIKEY:BTYHAFSDANBVMJ-UHFFFAOYSA-N	C 32H 27ClN 4O 2	534.2	10.59	0.36
MLS002153171-01!Sulindac sulfone59864-04-9_RT4														7.398063											MLS002153171-01!Sulindac sulfone59864-04-9_RT4	INCHIKEY:MVGSNCBCUWPVDA-RQZCQDPDSA-N	C 20H 17FO 4S	372.1	10.09	0.47
3-Hydroxysebacic acid_RT1	5.768026	6.80941	6.125693	6.239017	6.229638	6.286785	6.428219	6.265938	6.399286	5.840438	5.574636	6.231927	6.33054	5.4347	5.467677	5.57438	6.49496	6.537006	6.621113	6.37709	6.375288	6.392978	6.02761	6.360638	3-Hydroxysebacic acid_RT1	HMDB:HMDB00350	C 10H 18O 5	218.1	10.9	0.28
DGTS 22:4_RT1											5.717971		6.191383	5.568707	6.013374	5.935946	6.064307	6.739751				5.234		5.206795	DGTS 22:4_RT1	INCHIKEY:KZBUAFHIWFPDBH-CUQXACRASA-N	C 32H 53NO 7	563.4	13.71	0
Alpha-ketoisovaleric acid_RT4	8.761009	8.933876	9.026825	8.956472	9.015584	8.469813	9.058293	9.133843	8.957731	9.187574	8.848083	9.023784	8.860425		8.948709	8.852673	9.081312	8.995866	9.193754	9.231997	9.232792	9.180928	9.081123	9.014831	Alpha-ketoisovaleric acid_RT4	HMDB:HMDB00019	C 5H 8O 3	116	9.84	0.11
Murrayazolinine_RT1		6.7473	7.148473	6.934543	6.96865	7.163881	7.144549	7.395526	6.71453	7.157628	7.265319	7.206127		7.158491	7.435783	6.91896	6.84768	7.002506	7.237989		7.566691	6.766153	7.021641		Murrayazolinine_RT1	HMDB:HMDB30183	C 23H 27NO 2	349.2	7.7	0.73
Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-_RT3															6.994043										Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-_RT3	CASNO:3248-93-9	C 20H 19N 3	301.2	8.39	0.47
Dihydrojasmone_RT4		8.555556																							Dihydrojasmone_RT4	HMDB:HMDB31565	C 11H 18O	166.1	16.14	0.47
Ophiopogonin C'_RT8		6.054296				5.233369	6.428645		6.352948			5.503992				6.693581	6.494994	5.955039					5.669111		Ophiopogonin C'_RT8	HMDB:HMDB29312	C 39H 62O 12	722.4	14.98	0.01
2-Naphthalenethiol_RT5											7.783424	8.723349	8.396862	8.153563	8.357132										2-Naphthalenethiol_RT5	HMDB:HMDB29689	C 10H 8S	160	19.08	0
Ethylmorphine_RT1	6.327147	7.819746	7.785318	6.467907	6.386672	5.989315	6.147195	6.531591	6.504149	6.091201	5.999035	5.601072	6.188724	7.813088	7.689802	5.777518	6.350873	6.542186	6.596089	5.944471	5.964705	4.912661	5.954684	5.628821	Ethylmorphine_RT1	CASNO:76-58-4	C 19H 23NO 3	313.2	2.74	0.01
Dinor-12-oxophytodienoic Acid_RT4	7.861722	7.786621	7.821049	7.870385	7.807178	7.553904	7.833723	7.888051	7.728205	7.980813	7.588919	7.672358	7.511646	7.865077	7.903617	7.760017	8.033344	8.05731	8.083755	8.12399	8.069284	8.08822	7.943655	7.810936	Dinor-12-oxophytodienoic Acid_RT4	CASNO:197247-23-7	C 16H 24O 3	264.2	24.3	0.09
Stanozolol-d3_RT5		6.880814																							Stanozolol-d3_RT5	CASNO:88247-87-4	C 21H 32N 2O	331.3	12	0.47
Epicatechin-(2beta->7,4beta->6)-catechin_RT8	7.082891	6.968806	6.960123	7.037673	6.820378	6.704372	6.34957	5.494216	6.165864	6.315695	5.357597		7.075785	7.042826	7.1382	6.448464	6.635175	6.588076	6.560453	6.309662	6.127699				Epicatechin-(2beta->7,4beta->6)-catechin_RT8	HMDB:HMDB34707	C 30H 24O 12	576.1	20.81	0
Polyvidone_RT1							7.691641	8.02145		8.27589	8.060795	7.340015	7.657125									8.064027	8.13862	8.226678	Polyvidone_RT1	HMDB:HMDB33843	C 6H 13NOP 2	177	2.67	0
Agmatinium							6.658552	6.374667	5.956705	5.788051			6.880052	6.90374	7.388162		5.390093	6.363023	6.74833	6.540249		5.7043	5.554811		Agmatinium	HMDB:HMDB60259	C 5H 14N 4	130.1	2.55	0
3-(4-Methyl-3-pentenyl)thiophene_RT5				8.210758					7.842116		7.594318	7.861368									8.095587			8.052732	3-(4-Methyl-3-pentenyl)thiophene_RT5	HMDB:HMDB38183	C 10H 14S	166.1	18.94	0.8
Dodecyltriphenylphosphonium cation_RT2	6.118974		6.129026	5.509168	6.594368	6.597421								6.421536		6.53294	5.507774								Dodecyltriphenylphosphonium cation_RT2	CASNO:17895-72-6	C 30H 40P	431.3	13.16	0.09
Xanthurenic acid	6.94783	6.864018	6.962879	6.754518	6.55353	6.661116							6.048728	6.524742	6.947225	4.630144	5.628859	6.070559							Xanthurenic acid	CASNO:59-00-7	C 10H 7NO 4	205	2.63	0
Montelukast_RT4							6.170468	6.463375	6.2247	6.691137	6.858386	6.724735							6.699833	6.329053	6.517116	6.925407			Montelukast_RT4	HMDB:HMDB14614	C 35H 36ClNO 3S	585.2	12.64	0
PE(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))	6.904182			6.840531		6.896478	6.417284		6.392231	6.779361	6.400946	6.703641				7.035126	6.742096					6.992023	6.711137	6.495705	PE(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))	HMDB:HMDB09132	C 43H 76NO 8P	765.5	14.55	0.13
Granisetron_RT2	6.578818	5.458033	5.810339	5.702875	5.905742	4.889544		5.004447	5.651722	5.952303	6.161754	6.676869		4.21638	4.647728	6.56124	6.629376	6.225469	6.063198	6.420919	6.550213	6.192432	5.915615	6.17149	Granisetron_RT2	CASNO:109889-09-0	C 18H 24N 4O	312.2	10.99	0
Palmitoylglycine_RT3	8.451557					8.219129			8.352484				7.484076		7.902148		8.729358	7.938843							Palmitoylglycine_RT3	HMDB:HMDB13034	C 18H 35NO 3	313.3	10.93	0.57
Furfuryl propyl disulfide_RT3				5.64148	5.357811		4.683551	6.357136		4.494612		6.145421	7.171535						6.75029	6.806482		6.676163	4.929441	6.322303	Furfuryl propyl disulfide_RT3	HMDB:HMDB32289	C 8H 12OS 2	188	18.8	0.37
MLS001401393-01!ESMOLOL HYDROCHLORIDE_RT1	7.563744	7.52939	7.604943	7.665169		7.47099	6.353529	5.353631	6.105745	5.164672			6.119539	6.846331	7.100016	6.862053	6.777214	7.018121	5.734834	3.942814	5.034515	5.145977			MLS001401393-01!ESMOLOL HYDROCHLORIDE_RT1	INCHIKEY:GEKNCWBANDDJJL-UHFFFAOYSA-N	C 16H 26ClNO 4	331.2	1.2	0
Lansimide 3_RT3	7.274881	7.064161	7.43184	7.4759	7.490841	7.381536	7.20541	7.295317	7.171646	7.334929	6.961125	6.988668	7.328063	7.555551	7.50361	7.098472	7.421189	7.456607	7.366167	7.171523	7.411835	7.22931	7.246308	7.180168	Lansimide 3_RT3	HMDB:HMDB29858	C 19H 21NO 3	311.2	9.33	0.08
4-Chlorotestosterone_RT4		6.955033	6.760494									5.304105					4.616204			5.537378	5.002042	4.877438			4-Chlorotestosterone_RT4	INCHIKEY:KCZCIYZKSLLNNH-FBPKJDBXSA-N	C 19H 27ClO 2	322.2	16.19	0.05
MLS002154128-01!Pivmecillinam hydrochloride32887-03-9_RT1		6.838149		6.540988	6.630837		5.12128	5.944458		6.953335				6.85134	6.949925		7.080805	7.197197	6.998883	6.910531	5.859008	6.718708	6.889959		MLS002154128-01!Pivmecillinam hydrochloride32887-03-9_RT1	INCHIKEY:UHPXMYLONAGUPC-WKLLBTDKSA-N	C 21H 34ClN 3O 5S	475.2	4.58	0.78
MLS000728518-01!Cepharanthine_RT5				9.237789									6.812647	7.649913	8.85225										MLS000728518-01!Cepharanthine_RT5	INCHIKEY:YVPXVXANRNDGTA-WDYNHAJCSA-N	C 37H 38N 2O 6	606.3	18.54	0.16
DGTS 26:0_RT4			6.585266													6.787787				8.126583					DGTS 26:0_RT4	INCHIKEY:AZEIDQQEFYUCOM-UHFFFAOYSA-N	C 36H 69NO 7	627.5	15.57	0.55
6Z-Octene-2,4-diynoic acid_RT7	8.259295	8.291681		8.359046		8.176264	8.508137	8.526447		8.625918	8.204293		8.196059	8.266186			8.36258		8.463022		8.652269	8.646769	8.53326	8.466748	6Z-Octene-2,4-diynoic acid_RT7	INCHIKEY:PLQITNSZGATMPR-IHWYPQMZSA-N	C 8H 6O 2	134	25.58	0.52
Pipotiazine_RT3		6.751121																							Pipotiazine_RT3	CASNO:39860-99-6	C 24H 33N 3O 3S 2	475.2	7.84	0.47
3b-Hydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide_RT1							5.940707	6.250739	5.297844	5.563414	7.147196	6.236092						5.606746	6.320138	5.39259			7.049847		3b-Hydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide_RT1	HMDB:HMDB41278	C 20H 29ClO 6	400.2	7.17	0.12
PC(19:3(10Z,13Z,16Z)/0:0)_RT1	6.364986		6.387669	6.408053			6.413785	6.652725	6.319225	6.866872		7.055952	6.567372		6.081861		6.273949		6.643142	6.384268	6.761525	6.272491	6.538307		PC(19:3(10Z,13Z,16Z)/0:0)_RT1	INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N	C 27H 50NO 7P	531.3	11.64	0.31
6-Methyl-3-hepten-2-one, trans-_RT7	8.684832			8.75715									8.682288			8.75841		8.91542	9.010519	9.044211					6-Methyl-3-hepten-2-one, trans-_RT7	HMDB:HMDB32403	C 8H 14O	126.1	23.99	0.15
PI(17:0/0:0)	5.148955	6.049611		6.358359	6.447175	6.177971	5.576146	6.28672	6.10438	5.988844	6.258128	6.513076	5.913529	5.720475	6.082573	5.773549	4.805917	6.110504	6.792722	6.412541	6.468576	6.247322	7.020993	6.800109	PI(17:0/0:0)	INCHIKEY:KNQQEDTUCAXLKN-YKQQWIMLSA-N	C 26H 51O 12P	586.3	11.04	0.01
Pyronaridine_RT1	7.683472	7.774333	7.833866	7.996985	7.249951	7.021937	7.782475	7.173294	7.465413		5.589062		8.129634	7.591221	8.374017	7.141012	5.744386	6.938233	7.392	6.775136	6.372324	5.645503			Pyronaridine_RT1	HMDB:HMDB42003	C 29H 32ClN 5O 2	517.2	1.19	0
Pyrazophos_RT2			8.060436			7.84328	8.025066	8.038497			7.639542	7.667968						8.342159				8.120376	8.064171	8.015153	Pyrazophos_RT2	CASNO:13457-18-6	C 14H 20N 3O 5PS	373.1	3.03	0.16
Guanidine_RT3		7.127604								7.356409	6.69891	6.798953							7.768973				6.936714		Guanidine_RT3	INCHIKEY:HKZNADVVGXKQDL-UHFFFAOYSA-N	C 12H 17N 5	231.1	5.05	0.37
Methyl 15-cyanopentadecanoate_RT2				7.354789				7.142728			6.97755		7.380575		6.420528		7.886909								Methyl 15-cyanopentadecanoate_RT2	HMDB:HMDB32791	C 17H 31NO 2	281.2	10.39	0.79
1-Propenyl propyl disulfide_RT8										7.324996														7.237087	1-Propenyl propyl disulfide_RT8	HMDB:HMDB41392	C 6H 12S 2	148	16.22	0.56
Isosyringinoside_RT4								7.374215		7.395038	6.824556	6.831914			6.8163				7.448478	7.334266	7.462012	6.419695	7.237697		Isosyringinoside_RT4	HMDB:HMDB40814	C 23H 34O 14	534.2	11.53	0
3-O-Methyldopa_RT2	6.013447	5.977768		5.539983	5.989986		6.250404	4.80051	6.452924	6.405731	5.416369	5.446114		6.214166	6.377041	6.132098	6.545398	6.602984	6.266104	6.095455	5.967315	5.566082	5.109252		3-O-Methyldopa_RT2	CASNO:300-48-1	C 10H 13NO 4	211.1	8.79	0.39
Momordicinin_RT6																				6.424108					Momordicinin_RT6	HMDB:HMDB34726	C 30H 46O 2	438.3	17.78	0.47
1,1,6-Trimethyl-1,2-dihydronaphthalene_RT2				6.781243												7.242681	7.55126		6.825695	6.766676	6.620199	6.613259			1,1,6-Trimethyl-1,2-dihydronaphthalene_RT2	INCHIKEY:RTUMCNDCAVLXEP-UHFFFAOYSA-N	C 13H 16	172.1	9.59	0.03
Fertaric acid_RT5	8.383411																8.549656								Fertaric acid_RT5	INCHIKEY:XIWXUSFCUBAMFH-HWKANZROSA-N	C 14H 14O 9	326.1	27.84	0.55
8,11,14-Eicosatriynoic acid_RT7							6.686964	9.094635		4.912683		4.572653							6.826951	7.197931	8.391852	6.647307	6.936955	6.90373	8,11,14-Eicosatriynoic acid_RT7	CASNO:34262-64-1	C 20H 28O 2	300.2	15.6	0
Adenosine_RT4																		8.494629							Adenosine_RT4	CASNO:58-61-7	C 10H 13N 5O 4	267.1	12.67	0.47
Benzoquinoneacetic acid_RT3	6.449244	6.990482				5.463093	7.312706	6.4963	8.035272		7.355095				6.915718	5.908222	7.784063	5.313456	7.619013	7.861601	7.815081		7.540867	7.472192	Benzoquinoneacetic acid_RT3	HMDB:HMDB02334	C 8H 6O 4	166	4.86	0.1
PG(P-18:0/18:2(9Z,12Z))													6.33696						7.786507						PG(P-18:0/18:2(9Z,12Z))	INCHIKEY:MRRFEGZKELKFIC-BWPNDEEPSA-N	C 42H 79O 9P	758.5	14.21	0.5
8-Prenylquercetin 7,4'-dimethyl ether 3-rhamnosyl-(1->4)-rhamnoside_RT2	5.076763															6.797268		5.812025		4.792237					8-Prenylquercetin 7,4'-dimethyl ether 3-rhamnosyl-(1->4)-rhamnoside_RT2	INCHIKEY:NSBMHMYRKNRGCQ-VZVOGRHGSA-N	C 34H 42O 15	690.3	15.04	0.04
PE(20:3(5Z,8Z,11Z)/20:0)_RT1			4.987288															7.084196							PE(20:3(5Z,8Z,11Z)/20:0)_RT1	HMDB:HMDB09328	C 45H 84NO 8P	797.6	15.58	0.49
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene_RT1	8.574293		8.689987		8.583399	8.467576	8.636759	8.715699	8.555042	8.756294	8.446507	8.539712				8.619529	8.7661	8.745832	8.840422	8.843475	8.821695	8.762638	8.679946	8.583244	10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene_RT1	HMDB:HMDB36024	C 14H 22O	206.2	8.25	0
MLS002153848-01!Biperiden hydrochloride1235-82-1_RT4	7.002033	7.465209	7.405055	6.585978	6.698047	6.558582	6.375346	6.827623	6.707678	7.034285	6.36818	6.992712		4.819422	5.880053	6.861675	6.916338	7.033535	6.739812	7.075696	6.912327	6.86328	5.917079	6.830125	MLS002153848-01!Biperiden hydrochloride1235-82-1_RT4	INCHIKEY:RDNLAULGBSQZMP-XYEFSAFDSA-N	C 21H 30ClNO	347.2	15.88	0
Dynorphin A (6-8)_RT3	5.978194	5.923261	6.483424	7.15701		7.06816									6.854769	7.316874	5.611329	5.341962		6.599998	6.108659	4.121001			Dynorphin A (6-8)_RT3	HMDB:HMDB12932	C 18H 37N 9O 4	443.3	14.22	0.05
6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT1					5.939194		8.15458	7.065634	7.85483	8.257263	7.731753	8.452204	7.32572	6.660326	6.74095							7.778593	7.221704	7.45262	6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT1	INCHIKEY:HJERPRJJPPOOLZ-UKRWHDPRSA-N	C 33H 38O 18	722.2	1.29	0
7E-dodecen-1-ol_RT7				7.886021																8.160401				7.800979	7E-dodecen-1-ol_RT7	INCHIKEY:WWDOVTHLTQFGOZ-AATRIKPKSA-N	C 12H 24O	184.2	23.71	0.63
formyl 9Z-tetradecenoate_RT8		8.129829	8.176304												8.171017										formyl 9Z-tetradecenoate_RT8	INCHIKEY:RWIPSJUSVXDVPB-SREVYHEPSA-N	C 15H 28O 2	240.2	22.59	0.1
trans-2-Dodecenoylcarnitine_RT4									6.834163								6.547451								trans-2-Dodecenoylcarnitine_RT4	HMDB:HMDB13326	C 19H 35NO 4	341.3	11.11	0.54
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone_RT3	8.767506					7.990461	8.62255	8.338057	7.948305			7.508327	8.43766	8.254819		8.13053			8.384428	8.399973	8.358767				2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone_RT3	HMDB:HMDB34047	C 11H 14O 4	210.1	7.22	0.06
1-Piperazinecarbodithioic acid_RT6					7.545647																				1-Piperazinecarbodithioic acid_RT6	HMDB:HMDB38379	C 5H 10N 2S 2	162	9.64	0.47
3-hydroxytetradecanoylcarnitine_RT11														6.30269	6.51707										3-hydroxytetradecanoylcarnitine_RT11	INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N	C 21H 41NO 5	387.3	21.72	0.02
Hydroxyminaline_RT1			6.396732	4.871318			6.64239	7.47081	6.739778	7.021282	7.719503	7.093342	7.112957	7.059634	6.973621	5.901894	7.042932	7.041565	7.533038	7.357272	7.061697	7.43769	7.688741	7.619883	Hydroxyminaline_RT1	HMDB:HMDB34368	C 5H 5NO 3	127	1.36	0
Terodiline hydrochloride_RT2														6.529153											Terodiline hydrochloride_RT2	HMDB:HMDB42025	C 20H 28ClN	317.2	8.54	0.47
Demeton-methyl_RT1	6.26307	6.264312	6.510744	6.523153	6.680521	5.522586	6.565763	6.625925	6.520225	6.84312	6.357908	6.553969	6.465084	5.442616	6.268012	6.126662	6.55797	6.476047	6.6343	6.778075	6.346435	6.525762	6.537978	6.580498	Demeton-methyl_RT1	CASNO:919-86-8	C 6H 15O 3PS 2	230	1.14	0.45
Hydralazine pyruvate hydrazone_RT2			7.54415	5.343532			5.362171		7.334957	7.709111	7.151061	5.125805				6.41156	7.317112	7.21485	7.736797		8.604877	7.364104	7.581405	7.757612	Hydralazine pyruvate hydrazone_RT2	HMDB:HMDB61143	C 11H 10N 4O 2	230.1	2.75	0.07
PE(20:2(11Z,14Z)/14:1(9Z))_RT3	6.973104	6.93106	7.028229	7.528932	6.988478	7.347048		7.799038						7.67639	7.277877	7.153384	7.621996	7.26118		8.218151	7.669839				PE(20:2(11Z,14Z)/14:1(9Z))_RT3	HMDB:HMDB09284	C 39H 72NO 8P	713.5	13.89	0.2
(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoic acid_RT3	7.720084	7.667565	7.676469		7.656752	7.501245	7.663573	7.653077	7.507221	7.782628	7.487027	7.492605	7.550812	7.840001	7.847926	7.630816	7.922088	7.974788	8.02885	8.023684	7.912275	7.95301	7.720366	7.642328	(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoic acid_RT3	INCHIKEY:YHGJECVSSKXFCJ-SFGLVEFQSA-N	C 24H 36O 2	356.3	21.28	0.02
2-methyl-3-methyldithiofuran_RT1	7.180402	7.098611	7.620256	7.466046	7.358808	7.061701	7.225583	6.976044	7.151596	6.914871	6.492086	6.480525	6.527316	7.251405	7.077038	7.151409	7.134085	7.45008	6.486668	7.222817	7.016263	6.430112	6.312004	6.340717	2-methyl-3-methyldithiofuran_RT1	INCHIKEY:SRUTWBWLFKSTIS-UHFFFAOYSA-N	C 6H 8OS 2	160	1.2	0
Amorolfine Hydrochloride_RT3	7.534894			7.958777	7.420227		6.853566			6.69232			7.496068		7.508258		7.630551	7.764709		6.911492	7.24174		6.607812		Amorolfine Hydrochloride_RT3	INCHIKEY:XZKWIPVTHGWDCF-KUZYQSSXSA-N	C 21H 36ClNO	353.2	10.61	0.43
Norcodeine_RT1	6.871804	8.274263	8.324746	7.090715	6.931864	6.881357		5.233461	5.386235				6.377839	8.539092	7.289021	6.253702	6.638711	8.432751			4.993685				Norcodeine_RT1	HMDB:HMDB60657	C 17H 19NO 3	285.1	1.2	0
MLS000728518-01!Cepharanthine_RT6			7.686656						7.522532																MLS000728518-01!Cepharanthine_RT6	INCHIKEY:YVPXVXANRNDGTA-WDYNHAJCSA-N	C 37H 38N 2O 6	606.3	19.72	0.55
C16 Sphingosine_RT5						5.743382									6.428644					6.329719					C16 Sphingosine_RT5	INCHIKEY:BTUSGZZCQZACPT-YYZTVXDQSA-N	C 16H 33NO 2	271.3	17.9	0.61
Fertaric acid_RT6		8.439691	8.4683		8.467107	8.262825	8.532668	8.605844	8.414907	8.612403	8.325129			8.349102					8.612521	8.635908	8.652187	8.627006	8.56785	8.537722	Fertaric acid_RT6	INCHIKEY:XIWXUSFCUBAMFH-HWKANZROSA-N	C 14H 14O 9	326.1	25	0.01
PS 32:6_RT1											7.352653												6.437259		PS 32:6_RT1	INCHIKEY:JOTFXJUAYJALOP-WTNPHUQANA-N	C 38H 62NO 10P	723.4	9.34	0.51
Jaceidin 7-neohesperidoside							5.918861	6.468704	6.111097	6.47437	6.626297	6.432909		5.289452	4.195244				6.33734	6.429858	6.219338	6.642462	6.594306	6.196535	Jaceidin 7-neohesperidoside	INCHIKEY:HZEWHESQZMJCAC-YZMAUXSESA-N	C 30H 36O 17	668.2	12.69	0
12-oxo-Resolvin E1_RT2	6.67134	5.371252	7.064114	6.647709	6.46302	6.464712	5.45511	5.992034	5.9828	6.706205	6.162569		7.094775	7.054676	7.660553	6.785754	6.943249	6.597615	6.771999	6.808464					12-oxo-Resolvin E1_RT2	INCHIKEY:IEJXJLXCFNXYAY-IFAPNEAUSA-N	C 20H 28O 5	348.2	9.32	0.01
Delta(6)-trans,Delta(8)-cis-leukotriene B4_RT6								6.233043											6.010806	6.510986		6.702969	4.914142		Delta(6)-trans,Delta(8)-cis-leukotriene B4_RT6	INCHIKEY:VNYSSYRCGWBHLG-GEWAPNICSA-N	C 20H 32O 4	336.2	16.96	0.23
Davallioside A_RT12	8.216734																								Davallioside A_RT12	INCHIKEY:CJKRQCZVORIZCO-WQBFJRGOSA-N	C 25H 29NO 12	535.2	22.93	0.47
305-03-3	6.154046	6.2266	5.99016	6.463699	6.307013	5.499923	5.869795							4.686163	6.020444	5.977785	6.092468	5.417281	5.053823						305-03-3	INCHIKEY:JCKYGMPEJWAADB-UHFFFAOYSA-N	C 14H 19Cl 2NO 2	303.1	7.55	0
Benzoxazole	7.825096	7.839878	7.599466	7.952591	8.279895	7.635085	7.575801	7.388369	7.660852	7.727557	7.093852	7.561182	7.597753	7.614439	7.785675	7.988321	8.079663	7.623021	7.802323	8.088454	7.629193	7.70542	7.502434	7.163197	Benzoxazole	CASNO:273-53-0	C 7H 5NO	119	1.23	0.11
2-O-Caffeoylhydroxycitric acid							6.230062	6.654109	6.321946	6.737768	5.992287	6.743001				5.583565	5.257161	4.757168	5.252032	5.880856	6.122707			5.035433	2-O-Caffeoylhydroxycitric acid	HMDB:HMDB40572	C 15H 14O 11	370.1	7.88	0
24-Acetyl- 25-cinnamoylvulgaroside_RT2		6.306374	6.608768	6.903126		6.683239	6.369767		6.522445	6.579715	6.729461		6.425951		6.975414		6.830805	6.699162	6.711452					6.506612	24-Acetyl- 25-cinnamoylvulgaroside_RT2	HMDB:HMDB41368	C 36H 48O 8	608.3	9.58	0.92
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone_RT1	6.291758	6.025248	6.080682	6.75865										4.75374		6.014479		5.627798							3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone_RT1	HMDB:HMDB38565	C 35H 56N 2O 6	600.4	10.54	0.01
Imiquimod_RT5	7.744957				6.983685					7.60648	6.870528	7.152904				7.681196		7.793281		7.858731	7.754645	7.554893	7.513643		Imiquimod_RT5	HMDB:HMDB14862	C 14H 16N 4	240.1	15.71	0.25
Phosphatidylinositol lyso 20:4_RT2			6.910265					6.788718			7.287521										7.31074		6.755364		Phosphatidylinositol lyso 20:4_RT2	INCHIKEY:GCTCZDZDLCVEBR-BMBRPNNFSA-N	C 29H 49O 12P	620.3	10.08	0.79
Benzofenap							5.135195					5.248644							6.258811	6.720039		5.080829			Benzofenap	HMDB:HMDB41340	C 22H 20Cl 2N 2O 3	430.1	16.02	0.03
PA 43:4_RT2				8.145823	8.280303		8.008674	6.578994	7.738576		6.329986		5.339792						6.422617		6.951489	7.075323	7.628017		PA 43:4_RT2	INCHIKEY:MQTRKASVKARNRV-WWSFUQDCNA-N	C 46H 83O 8P	794.6	15.28	0.03
Arg-Val_RT3	6.954294	6.579966	6.262448	6.750335	6.671812	6.558342							6.479297	7.124024	6.611484	6.22702	6.727209	6.962884	5.607066	6.145288					Arg-Val_RT3	INCHIKEY:DAQIJMOLTMGJLO-UHFFFAOYSA-N	C 11H 23N 5O 3	273.2	5.59	0
(+/-)-3-(Methylthio)heptanal_RT7									9.157484												9.448689				(+/-)-3-(Methylthio)heptanal_RT7	HMDB:HMDB32426	C 8H 16OS	160.1	25.11	0.54
MLS002153312-01!(-)-cis-(1S,2R)-U-50488 tartrate_RT5																				7.13188					MLS002153312-01!(-)-cis-(1S,2R)-U-50488 tartrate_RT5	INCHIKEY:DMBKHRMAGYYBJM-CJRXIRLBSA-N	C 23H 32Cl 2N 2O 7	518.2	11.48	0.47
Petroselinic acid_RT5	6.415299	5.252262	8.514997	8.238806	6.207479	6.047168	6.569612	9.258613	9.06236		5.981856	5.6477	6.462008		8.768276	6.73741	6.449009	6.258188		6.760273	6.575761	6.297327	4.639298	8.796891	Petroselinic acid_RT5	HMDB:HMDB02080	C 18H 33O 2	281.2	15.59	0.5
PC 34:8	6.432989	6.573849	6.742673	6.333461	6.594689	6.473759							6.51551	6.838248	6.994329	6.619799	6.556576	6.158528	5.366503						PC 34:8	INCHIKEY:FFKPFHWDEYHVKH-LSBGKVOYNA-N	C 42H 68NO 8P	745.5	11.7	0
Docosanedioic acid_RT5														8.843977											Docosanedioic acid_RT5	INCHIKEY:DGXRZJSPDXZJFG-UHFFFAOYSA-N	C 22H 42O 4	370.3	4.85	0.47
MLS001140284-01!(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid_RT1	6.713857	6.59864		6.144033	6.58442	6.285033								6.172871	6.248928	6.251175	4.206324	5.647542			5.91393				MLS001140284-01!(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid_RT1	INCHIKEY:OPHAWRYOHOYBLZ-RDJZCZTQSA-N	C 21H 26ClN 3O 4	419.2	6.22	0.03
4-Methoxyphenylethanol sulfate	7.713895	7.609877	7.582208	7.7775	7.959605	7.571278	7.393282	7.291426	7.453831	6.826641			7.044378	7.494562		7.658009	7.559101	7.432622	7.126821	7.298313	6.717794	7.389519			4-Methoxyphenylethanol sulfate	HMDB:HMDB29229	C 9H 12O 6S	248	1.37	0
15,16-EpODE_RT13																						7.136398			15,16-EpODE_RT13	INCHIKEY:OAFZOWOHMXJGNM-DEOFSOSHSA-N	C 18H 30O 4	310.2	13.88	0.47
p-Bromophenylacetic acid_RT4										7.689368															p-Bromophenylacetic acid_RT4	CASNO:1878-68-8	C 8H 7BrO 2	214	6.89	0.47
.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT2														7.629171											.beta.-Hydroxyoctanoic acid, tert-butyldimethylsilyl ester and ether_RT2	CASNO:959266-89-8	C 20H 44O 3Si 2	388.3	15.56	0.47
Diclofenac Diethylamine_RT3	6.821663	7.118552	7.02379	7.337057	7.388939								7.857717	7.146788		7.296924	7.810403								Diclofenac Diethylamine_RT3	INCHIKEY:ZQVZPANTCLRASL-UHFFFAOYSA-N	C 18H 22Cl 2N 2O 2	368.1	7.56	0.09
D-GLUCONATE_RT1	8.635491	8.685853	7.330742	8.769698	9.03416	7.276691	7.368885	8.794368	7.443478	7.601184	7.100492	8.776566	7.271077	8.350396	7.350768	7.174351	8.102088	8.646913	8.89864	7.182669	8.626757	8.958082	7.780183	7.43262	D-GLUCONATE_RT1	INCHIKEY:RGHNJXZEOKUKBD-UHFFFAOYSA-N	C 6H 12O 7	196.1	1.16	0.96
Europinidin 3-galactoside_RT2						7.622222				5.732015	5.250353	5.576999	6.884327						4.236977					5.630405	Europinidin 3-galactoside_RT2	INCHIKEY:IMXDUPARSULLGK-SCGXAJNFSA-O	C 23H 25O 12	493.1	7.5	0.39
2-O-p-Coumaroylhydroxycitric acid_RT2	8.578142		8.78044	8.421074	8.469547			8.660809		8.884237	8.695326	8.781961	8.393339		8.437614		8.86122	8.836337	8.885883	8.831744		8.671601	8.573534		2-O-p-Coumaroylhydroxycitric acid_RT2	HMDB:HMDB40570	C 15H 14O 10	354.1	3.41	0.51
Gancaonin V_RT2	6.645317					7.944635																			Gancaonin V_RT2	HMDB:HMDB37586	C 19H 20O 4	312.1	20.75	0.5
3-Polyprenyl-4-hydroxy-5-methoxybenzoate	4.630256			4.847847	5.983774	4.92323						4.56987		6.446712	6.403215	4.918653	6.357352	6.383608	4.198178				4.620274		3-Polyprenyl-4-hydroxy-5-methoxybenzoate	HMDB:HMDB60379	C 18H 24O 4	304.2	8.53	0.01
Tlatlancuayin_RT1	4.819017						6.173995	5.572765	5.332948	5.405997	6.623811	6.610536									4.453202	5.510038	6.064238	6.060534	Tlatlancuayin_RT1	INCHIKEY:WJYNIPMSQPXGGO-UHFFFAOYSA-N	C 18H 14O 6	326.1	6.03	0
3R-hydroxy-5Z-dodecenoic acid_RT10			9.301172							9.462688	9.10056	9.264127			9.213888		9.390162							9.353795	3R-hydroxy-5Z-dodecenoic acid_RT10	INCHIKEY:GZUALOWLHSCENG-SKVAFPRGSA-N	C 12H 22O 3	214.2	26.85	0.22
4,8-dimethylnonanoyl-CoA	5.101832	5.88561	6.037306	5.612071	6.635063	6.310779								6.254059		5.343482					6.080295		5.173799		4,8-dimethylnonanoyl-CoA	INCHIKEY:YGNKJFPEXQCWDB-ANHZDMDASA-N	C 32H 56N 7O 17P 3S	935.3	10.87	0.04
Capnine_RT4	4.292006			5.129517		5.49946		8.023536	6.656407			6.610738	6.947377	6.740829				4.980203			6.991535		6.693662	6.394439	Capnine_RT4	INCHIKEY:XMTQSVIYISYLNK-DLBZAZTESA-N	C 17H 37NO 4S	351.2	12.57	0.54
Cyclopassifloic acid C_RT1			7.525496									7.191711	7.28084							7.065621	7.414089	7.172176	7.108861	6.960227	Cyclopassifloic acid C_RT1	HMDB:HMDB35945	C 31H 52O 7	536.4	13.88	0.38
Schleicherastatin 2_RT3							5.581272	5.859407		6.747719		6.193722									4.936436	5.536557		4.901565	Schleicherastatin 2_RT3	HMDB:HMDB35803	C 30H 52O 3	460.4	16.18	0.05
formyl 7Z-hexadecenoate_RT11	7.761766																								formyl 7Z-hexadecenoate_RT11	INCHIKEY:FXCDESKKWMGGON-KHPPLWFESA-N	C 17H 32O 2	268.2	24.19	0.47
4-Methylthioamphetamine_RT1		7.239596		7.196231	7.362418	6.902137			7.355983	6.8378		6.825524		6.851002	6.767747	7.16741	7.146639	6.984812	7.024037	6.525664		7.372882			4-Methylthioamphetamine_RT1	CASNO:14116-06-4	C 10H 15NS	181.1	1.21	0.56
4,4''-bis(N-feruloyl)serotonin_RT1	6.83428		7.057612			6.594928					6.403868					7.822617	5.83586			7.001309	7.234774		6.764767	6.041885	4,4''-bis(N-feruloyl)serotonin_RT1	HMDB:HMDB41433	C 40H 38N 4O 8	702.3	1.21	0.46
18R-HEPE_RT7		6.621322																				7.356157			18R-HEPE_RT7	INCHIKEY:LRWYBGFSVUBWMO-UAAZXLHOSA-N	C 20H 30O 3	318.2	13.46	0.51
Syringic acid_RT5	5.849944	5.073789	5.377071	5.773747	6.033988	4.894922	6.510081	6.319261	6.40046	6.661768	6.712502	6.468424	5.659782	5.521736	6.179587	5.619962	5.87184	6.200947	6.688009	6.288044	6.461092	6.241419	6.251884	6.209719	Syringic acid_RT5	CASNO:530-57-4	C 9H 10O 5	198.1	7.32	0
Pelargonidin 3-rhamnoside		7.579465	7.671014		7.840096	7.317011	6.806909	6.595669	7.423289	6.568239	5.890733	5.289831	7.403331	7.38796	7.653684	7.597821	7.099621	6.962542	6.119951	7.038718	6.736008	6.911432	5.098557	6.197104	Pelargonidin 3-rhamnoside	INCHIKEY:RFOBAKWGJRIIMU-NXNGTVNRSA-O	C 21H 21O 9	417.1	5.88	0.5
Momordol_RT2							6.195735	5.938018											6.589065			6.460866	6.152226	6.657405	Momordol_RT2	HMDB:HMDB29804	C 26H 48O 5	440.4	13.9	0.01
MLS001141388-01!(2S)-2-[[(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid	6.650863	6.601735	6.638998	6.709577		6.856885					6.848542		6.761159		6.984191	6.594682	6.590439	6.553913				6.845269		6.862794	MLS001141388-01!(2S)-2-[[(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid	INCHIKEY:WWINRDXLWQQKMF-GMQQYTKMSA-N	C 32H 34N 4O 6	570.2	8.76	0.24
Sevelamer_RT2								6.900229	7.579082				7.573449												Sevelamer_RT2	HMDB:HMDB14796	C 6H 12ClNO	149.1	10.19	0.31
Torachrysone 8-(6-oxalylglucoside)_RT2							5.320028	5.886315	5.537624	5.864284	5.779983	5.848564							5.905632	4.688426	4.835634	6.701634	5.985672	6.385508	Torachrysone 8-(6-oxalylglucoside)_RT2	HMDB:HMDB39135	C 22H 24O 12	480.1	13.54	0
PyroGlu-Ala-Arg_RT1	6.914163	6.234817	6.842098	5.797474	6.96268	7.246438			6.151013				6.531053	7.157762	6.936079	7.343939	7.132973	7.160012	4.897974		4.458919	4.258679			PyroGlu-Ala-Arg_RT1	INCHIKEY:KHWHACUMXAMVBW-UHFFFAOYSA-N	C 14H 24N 6O 5	356.2	7.68	0
Heterophyllin_RT2							6.450623	6.373627	6.557731	5.124785	6.51548	6.572908								5.581966	5.457428	6.485952	6.402635	6.272182	Heterophyllin_RT2	HMDB:HMDB34660	C 30H 32O 7	504.2	9.28	0
MLS000028844-01!_RT2	5.772017	5.689872	6.616251	5.153573			6.926291	7.286273	7.052727	6.646165		6.634999	6.577053			6.241099	7.156914	4.94633	7.302503	7.115865	7.355271	7.111977	6.698572	7.334054	MLS000028844-01!_RT2	INCHIKEY:RHAXSHUQNIEUEY-UHFFFAOYSA-N	C 11H 14N 4O 2	234.1	16.38	0.01
MG 23:0							7.060144	7.757706	6.891368	7.444985	7.397371		5.351449	4.658803	5.075828				8.0418	7.327067	7.745911	7.455218	7.216711	7.155934	MG 23:0	INCHIKEY:HYIHEZBBFGCELE-KSYWNVGFNA-N	C 26H 52O 4	428.4	14.86	0
Opipramol_RT1	6.260054	6.616699	6.110062		4.774625	6.249764	5.660719			6.396169	6.573269					5.750179	6.338447	6.45544	6.009417	5.673247	4.433333	5.705195			Opipramol_RT1	CASNO:315-72-0	C 23H 29N 3O	363.2	13.61	0.05
NCGC00385208-01!(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one_RT6			8.69514		8.711372		8.67808		8.554029				8.504169			8.44323	8.518065	8.076226	8.114167	8.00895	7.801557				NCGC00385208-01!(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one_RT6	INCHIKEY:NBQYBZYBTNQEQG-LSDHHAIUSA-N	C 15H 12O 7	304.1	7.58	0.34
N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT10							8.171939																		N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT10	HMDB:HMDB41142	C 18H 25NO 2	287.2	27.27	0.47
Protorifamycin I_RT2							5.894214		5.478107	6.202043	6.454696	6.68433								5.597301	5.460494		5.723613	5.975087	Protorifamycin I_RT2	INCHIKEY:DWSNNJANRGBGNU-WVBZPEKPSA-N	C 35H 45NO 10	639.3	9.55	0
4-Mercapto-5-methyl-3(2H)-thiophenone_RT1			5.971911				6.334015	7.177993	5.059109	6.803846		6.687179	7.404023		6.534481		6.332562	6.791276	7.417755	7.629312	7.354519	7.290617	7.343341	7.419956	4-Mercapto-5-methyl-3(2H)-thiophenone_RT1	HMDB:HMDB39828	C 5H 6OS 2	146	1.76	0.02
LysoPC(18:2(9Z,12Z))_RT1	6.382014	6.473557	6.449292	6.466303	6.672694	6.389074	6.293371	7.425181	7.323942	7.190529	7.522887	7.552779	6.421838	7.33715	6.799964	6.779176	6.438303	6.409673	7.433149	7.387049	7.365874	6.323084	6.993226	7.252403	LysoPC(18:2(9Z,12Z))_RT1	INCHIKEY:SPJFYYJXNPEZDW-RUZDIDTESA-N	C 26H 50NO 7P	519.3	7.82	0.01
N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT2							6.1923	5.773467	5.537304	6.49725		6.445134							5.635748	6.135315	6.004628	4.720524	4.925235	5.188864	N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT2	HMDB:HMDB38667	C 19H 32N 4O 10S 2	540.2	6	0
10,11-Dihydro-12R-hydroxy-leukotriene C4_RT1	5.515017	5.547617	5.895299	6.054228	5.046575		6.353521	6.508114	5.639709	6.290343	6.351676	6.379358	6.476577		6.028999		6.212033	5.657414	6.360756	6.583993	6.627879	6.188097	6.494895		10,11-Dihydro-12R-hydroxy-leukotriene C4_RT1	HMDB:HMDB60155	C 30H 49N 3O 10S	643.3	9.97	0.25
cis-3-Hexenyl lactate_RT9																8.676367									cis-3-Hexenyl lactate_RT9	HMDB:HMDB36213	C 9H 16O 3	172.1	16.56	0.47
6-Oxa-3,9-dithiaundecane-1,11-diol_RT3														7.10307											6-Oxa-3,9-dithiaundecane-1,11-diol_RT3	CASNO:7426-02-0	C 8H 18O 3S 2	226.1	7.55	0.47
delta-hexadecalactone_RT7	8.160847	8.207652			9.512537		8.289844		8.168415	8.359899					8.782022	8.206368	8.351695		8.419974		8.432199	8.39567	8.307439	8.223139	delta-hexadecalactone_RT7	INCHIKEY:ZMJKQSSFLIFELJ-UHFFFAOYSA-N	C 16H 30O 2	254.2	24.61	0.96
NCGC00180806-02!9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one_RT2	8.571074	8.568579	9.101135	9.015545	9.078238	8.951237	8.029909	8.861127	8.597742	8.777569	8.408545	8.583122	8.814271	9.104977	9.09037	8.960739	9.371904	9.162452	8.983626	9.534435	9.279733	8.532638	8.784969	8.594645	NCGC00180806-02!9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one_RT2	INCHIKEY:CISFAPDYRQPRCZ-UHFFFAOYSA-N	C 21H 18O 7	382.1	1.55	0.01
MLS000516034-01!	7.029247	6.919946		6.976807	6.681272	6.691492	6.53603	6.368965	6.280263	6.824592	6.232795	6.221694	6.229645		7.045527			7.123722	7.071559				6.837763	6.54199	MLS000516034-01!	INCHIKEY:HNJWKRMESUMDQE-UHFFFAOYSA-N	C 11H 17NO 2	195.1	8.58	0.94
Bensulfuron-methyl			5.731645		5.92232		7.560879	7.201017	7.449149	7.628685	7.039822	7.380552	6.786115	5.496604	6.510057	6.653659	6.043703	6.527633	7.101618	6.696068	6.463031	7.317017	6.986935	6.835739	Bensulfuron-methyl	CASNO:83055-99-6	C 16H 18N 4O 7S	410.1	1.34	0
Avocadynofuran_RT10															7.784355										Avocadynofuran_RT10	HMDB:HMDB30933	C 17H 26O	246.2	26.76	0.47
Metagenin_RT2			4.842453		4.789082		6.110553	6.779023		4.677283		4.896322		4.783313	6.376046		5.219738	5.065782		6.578403	6.546594	5.023645	6.485242		Metagenin_RT2	INCHIKEY:RYCUBFVMMAWZKH-OGQYGRRHSA-N	C 27H 44O 5	448.3	10.99	0.39