ID	Name_des	Formula	Molecular Weight	RT [min]	ChemSpider_Results	mzCloud_Results	TCM_Results	neg_FA1	neg_FA2	neg_FA3	neg_FA4	neg_FA5	neg_FA6	neg_FB1	neg_FB2	neg_FB3	neg_FB4	neg_FB5	neg_FB6	FC	log2FC	Pvalue	ROC	VIP
Com_1022_neg	Guaiacol	C7 H8 O2	124.05222	0.604	Full match	Invalid mass	No results	160723.8581	171338.0793	190357.7486	143814.9308	157792.4375	248427.4992	183822.4066	183944.5387	207614.6885	172234.4698	164049.1346	171034.4518	0.990537416	-0.013716623	0.796731496	0.638888889	0.078251822
Com_1023_neg	2-Methyl-2-propanyl (2E)-2-benzylidene-1-(5-methyl-1-hexen-3-yl)hydrazinecarboxylate	C19 H28 N2 O2	316.21583	14.427	Full match	No results	No results	158440.5768	142337.5319	166763.8967	183176.9453	151863.0427	197074.6983	220836.8366	197765.1147	194338.6918	190173.3036	141491.638	189083.9629	0.881772875	-0.181520997	0.147307396	0.75	0.345144407
Com_1029_neg	sulfoacetic acid	C2 H4 O5 S	139.97785	0.915	Full match	No results	No results	181154.5944	198171.3085	143538.8355	206044.4683	214279.1801	202534.8924	200961.1526	192737.3367	246425.092	238662.9105	200136.7628	217345.5616	0.88386241	-0.178106291	0.113973646	0.722222222	0.364427844
Com_1034_neg	3-hydroxy-L-glutamic acid	C5 H9 N O5	163.04762	0.981	Full match	No results	No results	56875.41027	67304.97218	54403.00426	45261.11355	39751.42989	42133.17129	56065.68029	60434.53181	41177.95949	52232.68381	43372.83993	38972.82335	1.046098485	0.065018681	0.715874445	0.583333333	0.158155293
Com_1035_neg	Melilotoside	C15 H18 O8	326.09932	7.446	Full match	No results	No results	215468.0302	210306.4985	214193.0802	228092.2758	218309.6661	257140.3895	228472.0976	239289.8604	238940.5185	254468.3022	219835.0048	256310.2758	0.934735218	-0.097370343	0.110416954	0.805555556	0.196145935
Com_103_neg	Palmitoleic acid	C16 H30 O2	254.22386	14.191	Full match	Full match	No results	10289977.88	9730936.483	9549444.232	10717586.71	10214845.66	9717925.061	11907001.92	11738019.04	12177505.69	11140236.62	10365624.51	11533644.59	0.874512615	-0.193448899	0.001340837	0.972222222	0.374125936
Com_1045_neg	Tridecylic acid	C13 H26 O2	214.19272	13.643	Full match	Full match	No results	178706.3872	133502.3452	156537.5962	218739.9924	189415.6552	182308.2812	189238.2666	185125.7822	123826.5166	156169.225	109108.4698	175198.4936	1.128419914	0.174304031	0.291225667	0.694444444	0.364155183
Com_1050_neg	"(1R,2S,3R)-2-(3,5-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(S)-(4-hydroxyphenyl)(methoxy)methyl]-4,6-indanediol"	C29 H26 O7	486.16574	8.565	Full match	No results	No results	170971.5663	202470.9023	176887.2311	170125.1652	154761.6442	176699.7317	162246.0491	207504.4882	166162.8357	192000.233	111830.233	175386.1574	1.036237964	0.051355345	0.612353561	0.555555556	0.142053471
Com_1057_neg	4-(2-{4-[(2E)-3-(4-Chlorophenyl)-2-propen-1-yl]-1-piperazinyl}ethyl)benzoic acid	C22 H25 Cl N2 O2	384.16232	5.541	Full match	Invalid mass	No results	172460.3004	133727.2649	157984.9309	218637.2465	181769.0665	148091.9247	180433.1237	193459.5733	162146.1786	207034.9136	187545.1629	227714.2259	0.874248233	-0.19388512	0.130744388	0.777777778	0.395644817
Com_1062_neg	Pranazepide	C26 H19 F N4 O2	438.1474	0.951	Full match	No results	No results	182712.9989	249044.9278	156865.9688	204790.7188	228039.696	174316.9745	250141.2185	229467.3588	217308.7358	173698.7159	210727.9732	236057.3056	0.907674281	-0.139753416	0.270297903	0.694444444	0.289964147
Com_1064_neg	2-Phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	C19 H28 O10	416.1672	8.596	Full match	Invalid mass	No results	178730.478	189413.5946	189063.1714	191110.1121	201277.0879	192765.0746	187663.999	192921.8854	187904.1864	185725.3655	189589.983	194770.2661	1.003323304	0.004786565	0.873802748	0.555555556	0.013491659
Com_1067_neg	Podecdysone B	C27 H42 O6	462.30012	13.39	Full match	No results	No results	120059.5358	124051.0913	137270.1989	120023.3725	110955.1328	116236.822	116736.7863	107776.7592	110755.0686	107462.6068	101450.7138	111733.9059	1.110807375	0.151608661	0.016614704	0.916666667	0.291834502
Com_1068_neg	ingliforib	C23 H24 Cl N3 O5	457.14171	0.929	Full match	No results	No results	159145.7315	159921.6616	184872.1576	165778.1839	164745.5859	155678.6433	157375.1204	162322.67	199572.7262	138806.0814	137045.0131	120821.555	1.081008081	0.112377307	0.278971509	0.722222222	0.250349795
Com_1071_neg	anticapsin	C9 H13 N O4	199.08389	1.199	Full match	No results	No results	138350.1204	189005.4519	141171.3488	185060.5886	138101.1726	120539.1821	146668.3102	192219.8409	101953.1089	125708.8425	110435.7434	103097.511	1.169397932	0.225765945	0.206552811	0.694444444	0.482863292
Com_1075_neg	"4,4¡ä-dimethoxy-2,2¡ä-bipyridine"	C12 H12 N2 O2	216.08921	6.583	Full match	No results	No results	193307.5944	181920.7138	183702.8307	203212.0892	188848.0056	221561.1522	203542.9449	211622.7331	253046.579	248779.5569	225516.8047	242031.7066	0.846889299	-0.239754694	0.006237924	0.944444444	0.466630903
Com_1083_neg	"(3aS,4S,9S,9aR)-9-(4-Acetoxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-4,7-diyl diacetate"	C26 H28 O9	484.17127	8.566	Full match	No results	No results	176337.7505	195488.0368	166477.8314	176843.212	157904.339	187433.2123	187678.1235	198132.8492	147958.0764	184062.332	133915.7715	171121.6269	1.036774612	0.052102296	0.55531272	0.472222222	0.121456443
Com_1085_neg	nicotianamine	C12 H21 N3 O6	303.14224	0.995	Full match	No results	No results	77340.88548	77426.88603	79974.66142	83627.34542	73101.68008	77175.74268	76737.68561	78729.54806	75815.69825	82218.1273	72593.69441	76763.32792	1.012507332	0.017932355	0.630251755	0.666666667	0.034491446
Com_1088_neg	Tretinoin	C20 H28 O2	300.20796	14.05	Full match	Full match	No results	142998.4636	145129.8713	136987.6736	157643.3658	146071.5781	132733.9077	153264.2052	155078.2082	124502.0286	124801.8806	125166.7028	150803.5631	1.03352653	0.047575422	0.498808203	0.583333333	0.108608259
Com_1093_neg	Ethanal tetramer	C8 H16 O4	176.10446	7.58	Full match	No results	No results	171808.626	163794.5381	165556.473	67508.63644	173304.0151	165275.8195	230933.8006	168853.1993	244604.6482	194888.3904	161673.6023	164326.4543	0.778566554	-0.361107725	0.136056183	0.694444444	0.794940608
Com_109_neg	2-Ammonio-4-[(2-ammonio-2-carboxylatoethyl)sulfanyl]butanoate	C7 H10 N2 O4 S	218.03653	1.025	Full match	No results	No results	5720066.169	5544056.093	5537502.173	5964135.751	5600130.132	5882323.589	5487236.665	5859038.647	5609802.772	5416998.476	4422282.635	5433808.188	1.062646562	0.087661833	0.176728788	0.805555556	0.180042324
Com_10_neg	Linoleic acid	C18 H32 O2	280.23929	14.418	Full match	Full match	No results	156672524.9	154681191.1	144093219.9	168517310.6	151483169	151584000	164930235.8	165124296.4	177038398.3	163637608.7	149437802.4	168339748.5	0.937808628	-0.092634543	0.064599149	0.75	0.179657742
Com_1106_neg	kalkitoxin	C21 H38 N2 O S	366.27104	15.361	Full match	No results	No results	111712.8213	98011.88161	99816.83033	108759.1866	91167.95707	97850.04208	105658.2749	80216.49283	62103.94888	114212.084	101015.5702	124339.1837	1.033653841	0.047753124	0.623816545	0.555555556	0.162054251
Com_1107_neg	"11(Z),14(Z)-Eicosadienoic acid"	C20 H36 O2	308.27056	15.019	Not the top hit	Full match	No results	138853.2456	139683.0139	136282.2299	151814.9914	130927.7775	117353.9008	135578.4374	134484.4241	158248.6294	132387.6599	121823.5968	142831.151	0.987352408	-0.018362988	0.806430088	0.5	0.035545556
Com_110_neg	2-C-methylerythritol 4-phosphate	C5 H13 O7 P	216.03956	1.208	Full match	Invalid mass	No results	5375165.872	6902217.335	4729186.363	7420862.769	6393402.359	6330965.407	6995446.1	5175269.243	7632982.709	6150810.282	6360295.26	6395334.8	0.959743407	-0.059279351	0.612316819	0.583333333	0.13119017
Com_1118_neg	"3,4-Dihydroxyphenylglycol"	C8 H10 O4	170.05773	1.196	Full match	No results	No results	136643.197	186217.2018	166252.6148	166048.9459	158578.799	220784.5991	111648.4331	182703.2562	172713.3641	168882.1646	166273.487	195058.6292	1.037347634	0.052899448	0.705540036	0.583333333	0.182949457
Com_1119_neg	"9-Cyclopentyl-2-{[2-ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one"	C26 H36 N6 O3	480.28413	14.716	Full match	No results	No results	10649.04654	10100.99089	9850.607423	11289.89043	10299.3375	9596.999804	17084.306	10134.02029	11087.45149	10822.26658	9728.273712	10407.67439	0.892048962	-0.164805197	0.317429182	0.666666667	0.286224873
Com_1126_neg	"4,4-Difluoropregn-5-ene-3,20-dione"	C21 H28 F2 O2	350.20609	10.422	Full match	No results	No results	166049.2413	149616.7003	175212.6284	208773.1417	194394.588	215311.8554	172658.0672	172733.3433	190805.3466	169982.1482	185485.2845	173572.5	1.041419401	0.058551188	0.60213388	0.611111111	0.103876326
Com_1127_neg	Isofraxidin	C11 H10 O5	222.05222	8.521	Full match	Invalid mass	No results	168259.2427	165788.7394	176056.816	165061.3433	180209.9767	191950.8994	168058.3528	162450.128	166230.236	180646.1424	171818.0316	174958.2757	1.022619341	0.032269218	0.471472742	0.583333333	0.065227622
Com_1135_neg	"(3S,4S)-3-Ethyl-4-[(2S,4E,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxo-4-dodecen-2-yl]-2-oxetanone"	C21 H36 O4	352.2604	14.406	Full match	No results	No results	98441.0184	88463.07964	70990.59688	96547.58031	101426.1725	108964.4713	214896.3403	219850.4238	207533.625	187896.7232	186028.7205	217785.2489	0.457728526	-1.12743589	5.84E-06	1	2.207543846
Com_1136_neg	13-KODE	C18 H30 O3	294.21855	14.033	Full match	Invalid mass	No results	163745.3905	168018.384	119285.2063	179511.497	143762.1151	151938.0722	169093.3924	182495.8342	169344.8287	148717.3388	135404.7969	169933.3722	0.950021108	-0.073968526	0.477239189	0.666666667	0.15363535
Com_1137_neg	Isochamaejasmin	C30 H22 O10	542.12351	1.118	Full match	No results	No results	109170.0147	158976.1308	131026.9785	130832.1672	136188.5986	150537.6056	107794.7719	99688.69466	138397.9219	178945.4047	134553.1835	95629.68109	1.081749733	0.113366764	0.414181185	0.638888889	0.281227382
Com_1143_neg	Coumarin	C9 H6 O2	146.03647	7.103	Full match	Invalid mass	No results	104114.5828	128248.9831	135503.6818	144439.6293	124549.2149	128842.9356	143678.9495	138421.0213	138153.8608	145463.6758	128613.0754	163200.8593	0.892910732	-0.163412145	0.066494506	0.833333333	0.324152153
Com_1147_neg	"[(3S,4S,5R)-3,4,5-Trihydroxy-6-oxo-1-cyclohexen-1-yl]methyl acetate"	C9 H12 O6	216.06238	1.101	Full match	No results	No results	111883.8728	108502.8813	139844.7864	144322.4417	138430.6833	98499.88904	162654.7774	118040.6603	133291.364	113773.5722	159290.2648	124576.5885	0.913577724	-0.130400622	0.336685112	0.666666667	0.269495763
Com_1158_neg	DOG	C19 H36 O5	344.25542	12.662	Full match	No results	No results	145024.1656	105223.062	152111.3766	156850.355	150603.0915	203171.0256	126073.5082	140081.2821	149104.7364	144074.6281	187641.6424	126053.6204	1.04576439	0.06455785	0.738454273	0.694444444	0.118785245
Com_115_neg	3-Oxopropanoic acid	C3 H4 O3	88.01588	1.167	Full match	No results	No results	7137309.462	5262550.255	7986061.965	10305860.85	9488270.853	10000340.31	8794709.06	9286053.325	8902506.799	9509678.411	9218146.889	8991440.652	0.917332141	-0.124483905	0.337161212	0.527777778	0.317091276
Com_1160_neg	Quinalphos	C12 H15 N2 O3 P S	298.05353	12.897	Full match	No results	No results	36702.21399	26951.17636	41521.8502	36144.94383	27979.11592	26823.98874	34128.82809	24999.28245	31127.77795	56666.20968	27409.04195	27458.39828	0.971920004	-0.04109052	0.985226411	0.555555556	0.038266347
Com_1161_neg	hydroxyacetone phosphate	C3 H7 O5 P	154.00276	1.007	Full match	No results	No results	173318.4952	128043.43	158956.5437	199713.6274	142587.7364	136280.6209	105913.8729	207987.4257	153464.0951	160194.5121	130869.3891	165339.593	1.016380251	0.023440248	0.82692265	0.5	0.087874846
Com_1162_neg	Maclurin	C13 H10 O6	262.04854	0.972	Full match	No results	No results	83756.07729	70636.72619	78432.57406	82074.30493	77408.9907	76950.56603	73280.47604	71294.11874	77389.4812	77708.36004	71898.80143	76500.17426	1.04728672	0.066656469	0.153399502	0.75	0.127270013
Com_116_neg	"6,10-Dimesityl-2,3,4,8,8-pentamethyl-1-oxa-6,10-diazaspiro[4.5]dec-2-ene-7,9-dione"	C30 H38 N2 O3	474.28907	14.533	Full match	No results	No results	8882377.028	8883434.871	9566052.147	9248160.288	2914030.313	8219209.175	9309632.46	8321827.807	9266471.4	9299198.806	7402598.208	8538418.376	0.915131559	-0.127948935	0.45505817	0.555555556	0.43685592
Com_1174_neg	Phenmedipham	C16 H16 N2 O4	300.11008	10.445	Full match	Invalid mass	No results	155037.749	167226.2348	153494.9536	178960.562	168034.8687	165916.1496	154924.1867	143745.5932	157786.8596	174955.9871	154464.84	172443.0199	1.031670022	0.044981601	0.420702112	0.611111111	0.095853091
Com_1180_neg	kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside	C33 H40 O21	772.20519	8.374	Full match	Invalid mass	No results	165940.8179	142420.2636	155956.8444	153326.1171	154151.9786	133088.951	156279.9186	163135.9889	165788.984	155159.205	130700.1935	143054.3244	0.989898858	-0.014646968	0.850793968	0.583333333	0.036762395
Com_1195_neg	"(3S,8aS)-3-(4-Hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione"	C14 H16 N2 O3	260.11512	6.879	Full match	No results	No results	164239.5874	172337.8183	167172.9635	176303.308	188089.47	188555.0817	168154.3707	178293.5806	180310.3462	184338.1565	167509.2087	174242.427	1.00365688	0.00526614	0.922905139	0.527777778	0.036380233
Com_1197_neg	"N-[5-(Hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide"	C14 H12 N4 O4	300.08722	12.4	Full match	No results	No results	90691.23578	127405.3621	142819.8443	164366.8469	141091.8209	134028.1699	151951.8384	150998.8066	158067.854	149016.1044	141718.1168	132895.2062	0.904770424	-0.144376324	0.230967943	0.722222222	0.320393058
Com_1199_neg	Sesartemin	C23 H26 O8	430.16479	10.824	Full match	No results	No results	163685.4966	172783.7218	162742.0914	193721.6793	138643.0074	165483.7761	133131.8712	123988.0245	115221.9725	120900.6286	124409.0732	138585.7335	1.31844828	0.398840979	0.000659136	1	0.766096216
Com_11_neg	Oleic acid	C18 H34 O2	282.25498	14.821	Full match	Full match	No results	67531663.22	70706299.65	63148149.65	71111046.51	65119977.45	60649155.98	76389005.62	77239668.16	81426724.25	69517216.14	70387930	77068774.34	0.881062967	-0.182682967	0.005366665	0.888888889	0.355344004
Com_1200_neg	2-Methyl-2-propanyl (4-bromo-1-naphthyl)methylcarbamate	C16 H18 Br N O2	335.05262	0.963	Full match	No results	No results	171164.2779	181938.4112	195462.5856	192631.9429	175533.4749	185783.6613	159091.9363	145300.6407	121938.8242	134782.7134	180028.3918	120349.2894	1.27977348	0.355888476	0.00880154	0.944444444	0.718537078
Com_1201_neg	Allopregnanolone	C21 H34 O2	318.25678	14.674	Full match	No results	No results	108926.9507	98661.85217	103419.0096	92792.99263	97959.60781	96141.64205	106113.5726	123600.2747	123695.3063	135396.5198	106423.874	136687.3741	0.8168988	-0.291770731	0.005339243	0.944444444	0.556442146
Com_1203_neg	"(4S,9R,11R)-9,11-Dihydroxy-29-(4-hydroxyphenyl)-4-methyl-3-nonacosanone"	C36 H64 O4	560.47985	14.424	Full match	No results	No results	63554.28454	70552.12565	66652.88431	96208.36805	68420.47505	73688.36522	80661.52342	80290.65708	131852.6814	82076.55992	67191.86542	77937.39293	0.844360548	-0.244068923	0.199309909	0.777777778	0.437317871
Com_1205_neg	"2,4-Dimethyl-5-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}pentyl acetate"	C25 H36 O3 Si	412.24268	10.831	Full match	Invalid mass	No results	117184.5575	139405.4583	154188.6949	159179.1863	138010.1018	125711.0721	119991.6006	145099.7962	147695.4417	131299.7175	173114.562	148994.4344	0.962460577	-0.055200647	0.602810452	0.583333333	0.106934294
Com_1209_neg	2-{2-[(1-Carboxy-2-hydroxyethyl)amino]-2-oxoethyl}-2-hydroxysuccinic acid	C9 H13 N O9	279.05817	0.893	Full match	No results	No results	159721.2379	168188.6488	151785.6996	121020.8689	149968.8051	134459.0601	182660.3568	130776.0659	148334.8984	138619.3613	115737.2893	135462.1277	1.039401845	0.055753525	0.602132539	0.638888889	0.136625768
Com_1211_neg	N-Butylbenzenesulfonamide	C10 H15 N O2 S	213.08182	10.917	Partial match	Full match	No results	131894.7518	128096.6004	135614.7876	150537.1828	99842.2845	135089.5462	106980.9261	106120.6113	141931.7218	135378.7077	121248.6257	113262.663	1.077459093	0.107633097	0.351889086	0.638888889	0.208749735
Com_1213_neg	Bioside	C20 H30 O12	462.17267	7.031	No results	Full match	No results	137240.2449	143862.3133	153684.6682	159637.3602	163934.1803	127560.875	170981.8051	177333.2774	150470.1463	174501.2757	124091.9494	169001.8884	0.916740131	-0.125415265	0.253635765	0.75	0.234305271
Com_1215_neg	mechercharmycin A	C35 H32 N8 O7 S	708.2119	6.734	Full match	No results	No results	155555.9276	154170.9636	160546.4725	134225.4067	145926.1891	180550.4988	122765.0218	145843.2623	164419.7751	164913.846	135961.8689	149355.0489	1.054023389	0.075906882	0.402254528	0.611111111	0.167182148
Com_121_neg	Biacetyl	C4 H6 O2	86.03661	1.049	Full match	No results	No results	4396488.572	4086240.563	4418174.519	5491532.644	4852040.612	4659510.545	4943056.236	5122950.663	5146448.58	4665803.571	4885102.236	4536335.237	0.952364385	-0.070414425	0.296379255	0.75	0.146101888
Com_1224_neg	Mirabegron	C21 H24 N4 O2 S	396.1624	5.817	Full match	No results	No results	162035.7955	148122.3277	154300.0937	173903.0864	159153.9397	163255.0276	158027.7867	175004.7116	162620.9245	169213.8699	160320.1613	182362.5447	0.953570812	-0.068588018	0.16555875	0.722222222	0.134452431
Com_1226_neg	"Methyl 2,4,5-trihydroxy-3-(4,6,7-trihydroxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)benzoate"	C16 H12 O10	364.04386	0.918	Full match	No results	No results	147794.4987	123036.0375	124011.7354	138357.0742	82069.95689	108340.8158	124553.2847	132577.4077	99646.38785	105143.1014	94165.61036	105267.7147	1.09413515	0.129790955	0.449973399	0.666666667	0.24001146
Com_1228_neg	pseudouridine	C9 H12 N2 O6	244.06879	0.916	Full match	No results	No results	185889.9225	88571.23814	96432.59067	108474.9266	88955.25728	90467.03974	115967.0583	81140.64608	94302.20049	77026.86041	90623.24605	90292.34241	1.199213893	0.262089003	0.284266139	0.638888889	0.437743877
Com_1231_neg	12-Hydroxydodecanoic acid	C12 H24 O3	216.17192	12.193	Full match	Full match	No results	160425.4379	150520.2445	169236.1779	179900.9387	172218.9135	169421.22	158691.1285	166237.6243	187876.07	181892.3959	149900.1566	134951.0829	1.022637445	0.032294758	0.644784196	0.583333333	0.078064288
Com_1241_neg	Trimethylolpropane diallyl ether	C12 H22 O3	214.15637	11.221	Full match	No results	No results	167021.324	158927.7283	160060.739	181863.8114	169755.3297	174584.1724	138425.0204	133117.039	155164.5538	154170.9073	128656.3061	124239.7745	1.214014336	0.279785458	0.00205476	1	0.550980863
Com_1243_neg	Asperuloside	C18 H22 O11	414.11527	7.067	Full match	Invalid mass	No results	119847.3234	132837.2759	135963.3387	179656.4143	129435.5379	146276.7992	138108.0742	131194.0436	133590.1216	133528.9701	136718.456	131166.8398	1.049371954	0.069526138	0.519651433	0.5	0.112303986
Com_1244_neg	4-{4-[(4'-Chloro-2-biphenylyl)methyl]-1-piperazinyl}-N-[(4-{[4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide	C42 H45 Cl N6 O5 S2	812.25696	6.479	Full match	Invalid mass	No results	136024.1605	158722.1551	150006.0367	124084.7056	148522.292	154136.8872	152428.9362	168562.9589	144044.8058	102565.7224	133162.6254	142668.4401	1.033272035	0.04722013	0.618730612	0.583333333	0.116568889
Com_1252_neg	N-{[2-(2-Chlorophenyl)-3-(2-hydroxyethyl)-4-penten-2-yl]carbamothioyl}benzamide	C21 H23 Cl N2 O2 S	402.11856	5.881	Full match	No results	No results	93876.12843	93097.70396	90553.72245	92584.84858	126791.4174	145952.1001	126521.7188	88877.69726	174833.0556	166403.4483	163784.9481	158959.5165	0.731032818	-0.45199192	0.047376331	0.777777778	0.867726181
Com_1256_neg	"3,4-Didehydro-2-pyridinyl dimethylsulfamate"	C7 H8 N2 O3 S	200.02584	1.234	Full match	No results	No results	147379.5428	136301.8813	132959.8063	152810.2296	130737.1447	156283.3505	145907.2943	130458.7155	157892.7576	143212.1294	94820.43913	139361.5385	1.055219518	0.077543155	0.449268809	0.583333333	0.180592857
Com_1261_neg	tabersonine	C21 H24 N2 O2	336.18226	14.085	Full match	Partial match	No results	98473.65063	89521.62796	97750.27903	105589.2721	97538.21782	85064.04991	134060.4584	120297.8079	108307.3584	125876.6217	102876.8491	94858.38132	0.836304726	-0.257899378	0.022739777	0.861111111	0.492212473
Com_1264_neg	Linamarin	C10 H17 N O6	247.10462	1.043	Full match	No results	No results	118985.3091	102880.3595	116762.8921	130157.1524	103963.92	102645.6781	60651.6797	126056.6077	140218.2704	53795.55825	86389.49339	104345.1308	1.181883533	0.241087874	0.224075524	0.611111111	0.629535754
Com_1265_neg	"(3xi)-3-O-(6-Deoxy-alpha-L-mannopyranosyl)-1-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-ribo-hexopyranose"	C21 H28 O13	488.15217	7.897	Full match	Invalid mass	No results	162783.9257	149942.3945	155807.0871	191158.6391	162462.8516	166765.8296	159609.7504	172003.3545	174926.1467	155732.4998	162263.6727	150028.5793	1.014731433	0.021097942	0.759395573	0.555555556	0.037524015
Com_126_neg	Ethyl-¦Â-D-glucuronide	C8 H14 O7	222.0732	1.109	Partial match	Full match	No results	6320244.822	6479129.474	5085935.861	6814514.758	6850607.441	6351758.591	5865553.002	6050884.086	5780952.076	5860575.901	6029197.563	5350811.516	1.084842263	0.117485289	0.154682034	0.833333333	0.217511944
Com_1275_neg	(E)-Ferulic acid	C10 H10 O4	194.05738	7.709	Full match	No results	No results	158864.2748	140332.6428	97503.33013	157623.699	137658.6562	142994.153	162343.7579	144548.7816	157891.7662	157780.3279	107851.0056	154054.5716	0.944041694	-0.083077517	0.541982432	0.694444444	0.171497954
Com_1278_neg	"N'-(6-Oxo-1,6-dihydro-2-pyridinyl)-N,N-dipropylimidoformamide"	C12 H19 N3 O	221.15354	11.306	Full match	No results	No results	166902.8619	153800.7459	161135.3593	192294.3788	129766.7691	150995.1739	174261.5027	167895.8348	149056.0428	152409.2371	146551.3966	149013.919	1.016724401	0.023928668	0.849617466	0.583333333	0.059642552
Com_1279_neg	1-Allyl-4-tert-butylcyclohexanol	C13 H24 O	196.18198	12.046	Full match	No results	No results	124140.6661	119545.5927	97875.10604	143683.9477	160685.5509	164939.5085	40340.55312	44364.91077	47097.48748	51665.18346	38734.59251	39517.97887	3.098227815	1.631443231	2.31E-06	1	3.140495867
Com_1280_neg	Benzyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	C18 H26 O10	402.15168	7.906	Full match	Invalid mass	No results	144250.7541	138579.3665	150125.0554	136147.4783	143458.7437	161860.1135	146522.0011	170092.3901	159582.944	167817.7851	147931.8962	158337.5378	0.920168078	-0.120030688	0.042707616	0.833333333	0.234953396
Com_1281_neg	"2,2'-(1,2-Ethanediyl)bis(5-benzyl-1H-pyrrole)"	C24 H24 N2	340.19462	14.425	Full match	No results	No results	114132.7946	105360.2385	101110.3364	127878.6183	113096.2626	127362.1245	108892.6621	132098.1338	158403.4364	120683.3141	114890.4196	90157.0547	0.950098749	-0.073850626	0.656946443	0.611111111	0.120366063
Com_1282_neg	Medrogestone	C23 H32 O2	340.24129	12.885	Full match	Invalid mass	No results	99672.55258	92957.44016	123940.3726	134669.7139	145085.137	164586.1954	102185.105	111666.4421	106489.6563	110767.4186	91945.11435	106503.2181	1.208645868	0.273391598	0.118699991	0.722222222	0.48797376
Com_1287_neg	Hydrogen iodide	H I	127.91215	0.527	Full match	No results	No results	165890.1091	48713.1136	144000.1287	182976.9764	71089.19197	162969.3165	132733.6847	81026.77559	90809.80704	33485.60784	149697.3557	100576.4737	1.318374426	0.398760162	0.407985096	0.694444444	0.764918956
Com_1288_neg	Desoxycorticosterone acetate	C23 H32 O4	372.2311	10.422	Full match	No results	No results	85435.27861	91241.17899	113176.453	123695.7708	124612.3838	145579.5716	130891.6835	134223.0517	132343.2676	135140.0578	101516.8446	129566.1722	0.895322219	-0.159521105	0.229895218	0.75	0.349463229
Com_128_neg	Pentaerythritol	C5 H12 O4	136.07335	1.269	Full match	No results	No results	7736410.882	7395062.272	7973606.56	8990957.708	7684362.211	8313565.795	9560593.525	9330444.351	9355839.339	9145529.782	8511072.998	8451951.34	0.884805147	-0.176568317	0.006615447	0.944444444	0.345465881
Com_1291_neg	2-(4-Nonylphenoxy)ethanol	C17 H28 O2	264.20795	13.78	Full match	Invalid mass	No results	130325.109	123027.0939	111302.7387	157583.1051	128586.7221	133813.0609	132513.5276	137296.6	142925.8893	135350.2679	118166.941	127537.1909	0.988469769	-0.016731251	0.78353967	0.611111111	0.048294669
Com_1294_neg	(3R)-5-Oxotetrahydro-3-furanyl beta-D-glucopyranoside	C10 H16 O8	264.08384	6.272	Full match	Invalid mass	No results	118249.6061	118911.3389	111304.0457	130438.3632	113076.1779	104663.6892	145135.8218	122209.487	100998.806	101745.9633	83004.83059	114237.3541	1.043922585	0.062014729	0.527181425	0.611111111	0.172388477
Com_1295_neg	"(E,Z)-Gloxazone"	C8 H16 N6 O S2	276.0835	1.091	Full match	No results	No results	88522.5047	106692.7111	137561.3623	113142.704	90192.52808	86356.05764	149467.6475	94239.02817	85524.65985	95506.34535	142956.1865	110730.9217	0.917519345	-0.124189519	0.535795837	0.611111111	0.255163711
Com_1296_neg	Dihomo-gamma-linolenic acid	C20 H34 O2	306.2548	14.67	Full match	No results	No results	151891.334	143112.5232	128278.4734	158840.9348	128108.6916	122384.541	153313.0913	124328.0224	146147.4444	120534.7749	111385.3965	136216.0738	1.051383281	0.072288699	0.4510784	0.638888889	0.149771842
Com_12_neg	Ethyl myristate	C16 H32 O2	256.23943	14.673	Partial match	Full match	No results	78548497.93	79564334.68	73473610.81	75925132.49	70237776.86	65637369.16	79873075.23	74198845.91	81284550.9	74300131.71	69975039.81	86131112.1	0.951958302	-0.071029714	0.278662464	0.694444444	0.138603199
Com_1300_neg	"(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid"	C7 H9 N O5	187.04765	0.973	Full match	No results	No results	129188.5436	145302.5347	125532.5331	182685.8802	161205.1339	150677.8736	85798.76443	143435.2492	169123.8265	169124.2882	118417.1481	123625.2354	1.105083893	0.144155897	0.354018862	0.666666667	0.363313893
Com_1301_neg	Lonafarnib	C27 H31 Br2 Cl N4 O2	636.04731	1.153	Full match	No results	No results	38024.0623	39353.59946	47281.61684	47499.44305	46940.48042	39043.4419	48553.77657	37663.64793	50054.55283	38300.26278	44833.16141	42869.89663	0.984243068	-0.022913449	0.823749311	0.527777778	0.048138845
Com_1306_neg	N-(6-Aminohexyl)-5-chlor-1-naphthalensulfonamid	C16 H21 Cl N2 O2 S	340.09953	1.073	Full match	No results	No results	104343.437	102417.4359	111393.3903	161387.7916	126503.7369	129738.2381	134526.5454	161158.6576	122143.1278	116527.6408	103987.4062	135210.4269	0.951173694	-0.072219279	0.579881003	0.611111111	0.14948965
Com_130_neg	D-(-)-serine	C3 H7 N O3	105.04245	1.02	Full match	No results	No results	3793177.131	3773645.692	3673161.823	4198910.105	3196708.069	3582709.726	4280967.182	4112402.13	4243042.699	4242238.4	3881519.604	4004133.078	0.897191109	-0.156512772	0.026836528	0.916666667	0.311848491
Com_1313_neg	Salidroside ºì¾°ÌìÜÕ	C14 H20 O7	300.12001	6.635	Partial match	Invalid mass	Full match	96701.15496	96612.6469	124635.7236	128013.829	131090.4944	120426.8924	118809.7235	152441.4901	112988.0649	120647.8054	135145.605	128864.8087	0.907117975	-0.140637902	0.195185304	0.666666667	0.2816676
Com_131_neg	Butyraldehyde	C4 H8 O	72.05736	1.332	Full match	No results	No results	7565581.437	7172125.991	7818864.749	8736208.875	7526274.86	8094538.413	9343598.807	9145281.533	9162556.796	8976854.063	8335461.684	8268261.221	0.881304138	-0.182288115	0.005265783	0.944444444	0.356417678
Com_1320_neg	Ethyl maltol	C7 H8 O3	140.04696	1.207	Full match	No results	No results	131418.9771	138938.0422	103742.9032	127614.6354	129440.2747	143609.2129	146884.0996	106927.606	156354.4651	133683.3304	127310.7223	125050.0527	0.973064614	-0.039392488	0.732475149	0.527777778	0.074636135
Com_1330_neg	decytospolide A	C14 H26 O3	242.18749	12.666	Full match	No results	No results	63280.431	56413.18403	66888.03882	48845.86529	67870.873	76694.86643	144835.17	138465.4631	154517.8514	162740.0299	118987.9949	147711.4935	0.438154802	-1.190487424	2.46E-06	1	2.326555773
Com_1338_neg	N-Acetylvalyl-N-[(Z)-2-(1H-indol-3-yl)vinyl]-N~2~-methylleucinamide	C24 H34 N4 O3	426.2639	14.38	Full match	No results	No results	122625.7519	122396.8316	151362.4775	147040.944	129478.634	132032.6366	133326.2918	125494.1739	155708.7966	93212.10581	98442.14134	111834.0351	1.121055163	0.16485727	0.189403657	0.666666667	0.354824791
Com_1341_neg	4-Oxo-4H-pyran-3-yl (4xi)-D-xylo-hexopyranoside	C11 H14 O8	274.06772	1.217	Full match	No results	No results	129951.838	120029.9247	109457.7769	126435.1529	91993.98039	106671.0882	112812.5444	117376.7228	77682.71292	124311.8995	122325.2501	131349.1616	0.998077547	-0.002776183	0.957774589	0.555555556	0.04253046
Com_1351_neg	N-Acetylnorvaline	C7 H13 N O3	159.08928	1.893	Full match	No results	No results	151686.0652	94977.35737	132619.1146	150395.0185	112039.4481	139733.6059	117300.2884	97771.20545	113128.8386	132626.4507	126480.9952	134929.9379	1.081985324	0.113680931	0.450769174	0.638888889	0.199740787
Com_1356_neg	"5,6,7-Trimethoxy-2H-chromen-2-one"	C12 H12 O5	236.06771	7.762	Full match	Invalid mass	No results	107326.4678	96708.61399	103366.9311	129804.1449	123433.0106	89899.51492	128260.2058	115925.3648	119165.3463	131147.6655	131205.8636	146571.2215	0.842365894	-0.247481069	0.028957197	0.861111111	0.495868603
Com_1358_neg	mutremdamide A	C44 H65 N11 O18 S	1067.41918	8.528	Full match	No results	No results	74622.79243	89430.2348	75576.91246	105556.6819	87288.82558	89844.38384	99577.51198	96081.4188	96501.60476	91590.40517	86699.00455	104259.3371	0.908841821	-0.137898871	0.126963741	0.75	0.283187968
Com_1365_neg	3-(phosphoacetamido)-L-alanine	C5 H11 N2 O7 P	242.02972	1.042	Full match	No results	No results	71391.03928	56658.85515	94918.96515	74745.18438	77363.76105	57984.07373	69711.56688	64934.3374	76704.92112	72503.83394	77759.84486	82047.04615	0.976108654	-0.034886347	0.681112506	0.583333333	0.105759076
Com_1371_neg	"Icosa-5,8,11,14-tetraenoic acid"	C20 H32 O2	304.23918	14.411	Full match	No results	No results	50339.0072	40843.73202	61706.11887	69095.0854	73510.55608	55043.26124	102211.0451	82902.8762	64430.106	62321.19639	82799.5983	68231.4736	0.757270612	-0.401119154	0.038341079	0.833333333	0.794607778
Com_1375_neg	"2-(3,4-Dihydroxyphenyl)-3-{[D-glucopyranosyl-(1->3)-(4xi)-6-deoxy-L-lyxo-hexopyranosyl-(1->6)-(4xi)-D-xylo-hexopyranosyl]oxy}-5-hydroxy-4-oxo-4H-chromen-7-yl D-glucopyranoside"	C39 H50 O26	934.25897	7.789	Full match	No results	No results	109891.174	104390.192	120197.3868	121124.8475	128659.0672	121942.765	123023.8215	119875.3488	121010.0337	150409.2733	121142.5309	126074.0015	0.92734467	-0.108822443	0.145984275	0.694444444	0.210545088
Com_1376_neg	dihydrosanguinarine	C20 H15 N O4	333.09994	6.531	Full match	No results	No results	117516.5049	118796.4112	109010.8566	129047.9024	123048.5214	133996.3578	110517.6287	124686.3985	133704.8296	131244.8018	120692.9085	131648.924	0.971987956	-0.040989657	0.511972765	0.638888889	0.101135638
Com_1377_neg	AICAR	C9 H15 N4 O8 P	338.06284	0.947	Full match	No results	No results	108052.3409	127358.3817	119219.4208	97471.43947	105659.9792	116675.572	104930.614	102368.4783	110216.1036	142419.8509	90558.79338	86522.08102	1.058744549	0.082354541	0.439796691	0.694444444	0.187462037
Com_137_neg	Glycol palmitate	C18 H36 O3	300.26568	13.641	Full match	No results	No results	8632408.099	8019997.229	8221289.56	9274390.689	8975314.068	8598743.504	8393743.862	8369409.889	8577207.217	8367917.744	7500393.389	8387950.95	1.042856146	0.060540162	0.187345485	0.722222222	0.117302597
Com_1381_neg	Boc-D-Asn-OH	C9 H16 N2 O5	232.10526	1.005	Full match	No results	No results	76024.75278	105957.4606	137563.9829	126478.9087	89140.98972	71028.2991	100573.892	97638.51252	79947.0352	121102.8642	105697.7533	98373.40058	1.004741882	0.006824921	0.887626796	0.5	0.081703232
Com_1385_neg	cis-11-Methyl-2-dodecenoic acid	C13 H24 O2	212.17708	13.183	Full match	Invalid mass	No results	102466.0699	84431.96597	82919.60295	93843.74134	87628.01211	96986.15923	92085.15564	110111.0846	102260.7465	86504.28914	83987.14306	87139.68839	0.975426351	-0.035895148	0.688729861	0.472222222	0.064267945
Com_1386_neg	Rimexolone	C24 H34 O3	370.25172	10.826	Full match	No results	No results	95834.01542	109859.5108	105290.803	118077.1974	112270.9428	131400.7676	113498.0967	125253.442	135222.424	127214.4702	100036.3404	123717.9092	0.927981278	-0.107832395	0.250979679	0.722222222	0.219921069
Com_1389_neg	9-Oxononanoic acid	C9 H16 O3	172.10958	12.656	Full match	No results	No results	50954.43378	52752.70006	52272.45086	55005.63621	60264.84717	53974.8006	72902.02396	71895.95406	65556.80453	68943.16622	53878.7385	66271.93833	0.814184473	-0.296572386	0.004462518	0.916666667	0.566519705
Com_1399_neg	Sibiricose A5 Î÷²®ÀûÑÇÔ¶Ö¾ÌÇA5	C22 H30 O14	518.16255	6.328	No results	Invalid mass	Full match	117993.3139	114428.0253	118171.5317	120585.8207	89243.31767	120448.1575	118316.5221	106468.5281	113331.5279	117949.2605	103450.023	128777.3176	0.989215333	-0.015643492	0.819351434	0.583333333	0.037957784
Com_13_neg	D-(+)-Malic acid	C4 H6 O5	134.02134	0.935	Full match	Full match	No results	2282057.849	2254536.998	2871739.924	2970820.506	2049940.668	2073311.445	1638411.398	1666655.482	2015548.638	1966487.028	1991501.751	2227365.111	1.260424644	0.333909867	0.021659379	0.944444444	0.634093655
Com_1403_neg	Elacytarabine	C27 H45 N3 O6	507.33094	14.82	Full match	No results	No results	19490.74423	10312.49461	10091.75465	14233.89525	11470.19808	11060.48199	23493.37028	20057.90474	10595.43827	10144.04603	10155.1756	13525.96393	0.871409732	-0.198576869	0.572991522	0.555555556	0.354865768
Com_1406_neg	Phenylglyoxal	C8 H6 O2	134.03631	7.704	Full match	No results	No results	119157.14	108682.0385	79042.12895	122140.6654	100500.4436	103169.5602	120327.9015	106288.4836	117405.5522	119853.0075	76717.56612	117574.0984	0.961294553	-0.056949535	0.704525865	0.583333333	0.105859847
Com_1407_neg	"p,p'-Methoxychlor olefin"	C16 H14 Cl2 O2	308.03705	0.888	Full match	No results	No results	111558.4069	118923.3763	87910.03056	109492.794	92083.96225	101575.615	107104.2825	103227.9626	99526.65529	104991.822	96063.66279	98288.36251	1.020258341	0.028934506	0.775516617	0.583333333	0.044158006
Com_140_neg	Succinate	C4 H4 O4	116.01069	0.933	Not the top hit	No results	No results	150019.8281	164175.3834	131508.5632	172448.6186	137037.8372	147160.6682	126095.8168	148439.0053	116497.7322	158696.505	128979.6438	155547.3196	1.081623476	0.113198369	0.256331855	0.694444444	0.227648666
Com_1416_neg	Valclavam	C14 H23 N3 O6	329.15779	5.648	Full match	No results	No results	67669.21828	56238.78534	61958.99934	75367.99216	73453.72205	87727.13302	100410.4037	128341.3648	107229.4332	133251.8232	116690.7684	133812.1839	0.586903898	-0.768803806	7.60E-05	1	1.506239338
Com_1424_neg	Diftalone	C16 H12 N2 O2	264.08891	11.848	Full match	Partial match	No results	94468.13683	105867.3004	123715.1836	133134.7455	121628.5042	129450.7883	122239.8966	108418.1577	114434.2868	120436.2628	114636.5513	115903.5027	1.017521261	0.02505894	0.851485985	0.638888889	0.037825159
Com_1428_neg	"7-Hydroxy-9-methoxy-6-(1,3,4-trihydroxy-2-butanyl)-1,2-dihydrocyclopenta[c]chromene-3,4-dione"	C17 H18 O8	350.1012	1.204	Full match	No results	No results	122623.0123	124911.1076	95156.30531	147777.9656	114180.6007	128794.6429	121535.6512	121353.1263	104009.8973	93682.47465	90424.98379	129379.3117	1.110629618	0.151377775	0.244826782	0.722222222	0.295746902
Com_1435_neg	Tipelukast	C29 H38 O7 S	530.23515	7.411	Full match	No results	No results	84742.63724	102217.1118	101562.075	121850.7692	116236.7723	127728.2268	120262.2299	97934.04959	123386.6897	127830.6432	103342.5012	105250.1921	0.965090718	-0.051263534	0.613785858	0.611111111	0.122723558
Com_1439_neg	Zizybeoside II	C25 H38 O16	594.21513	6.686	Full match	No results	No results	102812.8902	91922.33202	109244.8759	110184.9295	107021.7401	111536.9313	114093.5142	121539.1812	118569.5961	114838.0872	119465.4172	117046.4154	0.896777997	-0.157177213	0.011461907	1	0.310512795
Com_143_neg	methylpropiolate	C4 H4 O2	84.0208	1.053	Full match	No results	No results	2880357.957	3224201.116	4402757.242	3608902.387	3204418.61	3076754.377	3320627.665	3303725.492	4036822.334	3019002.331	4796893.64	3245963.117	0.938975244	-0.090840973	0.539197686	0.666666667	0.168757752
Com_1443_neg	Olodaterol	C21 H26 N2 O5	386.18264	10.423	Full match	No results	No results	72705.73179	72072.9909	67841.65634	99046.24314	100098.4311	100813.1751	94989.88981	75594.87203	94656.31383	55536.6279	84414.78947	86977.86376	1.041465056	0.058614434	0.722264132	0.583333333	0.118741053
Com_1446_neg	Etretinate	C23 H30 O3	354.22051	10.423	Full match	No results	No results	66422.07059	77904.21881	84818.50732	95220.33566	101424.1698	98837.57647	99760.57007	106792.0137	100942.7637	105189.6856	82116.10388	103843.1359	0.876358302	-0.190407253	0.110236792	0.833333333	0.392798264
Com_1448_neg	Methylphenobarbital	C13 H14 N2 O3	246.09962	6.808	Full match	No results	No results	68893.98522	70890.95101	89245.26732	78639.68806	74968.84828	98310.0718	82591.60836	100821.1975	79643.0006	84993.72014	85591.78347	109454.3186	0.885569293	-0.175322898	0.138952603	0.777777778	0.346640291
Com_1450_neg	Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanylglycinate	C11 H20 N2 O5	260.13627	5.574	Full match	No results	No results	43913.18172	48080.58605	47892.87871	41586.38836	50260.58906	58779.97835	88426.97077	106704.7861	99294.94154	108785.3153	102876.016	127721.5203	0.458361036	-1.125443684	5.41E-07	1	2.185600086
Com_1458_neg	"(1S,4aS,5R,7S,7aS)-4a-Hydroxy-1-(alpha-L-idopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5,7-diyl diacetate"	C19 H28 O12	448.16017	5.988	Full match	No results	No results	63093.44736	47210.33483	77671.29718	76570.54767	35008.08496	98066.6101	89850.78335	71643.83745	93640.92929	93422.77279	86819.8661	101238.8197	0.740975995	-0.432501289	0.072908878	0.805555556	0.979337671
Com_145_neg	N-Acetyl-b-D-glucosamine	C8 H15 N O6	221.08901	1.049	Full match	No results	No results	4135588.624	3927226.908	4052196.712	679977.5143	4096404.051	3682936.614	4038682.251	3690759.002	4572204.239	4158228.778	3549390.027	3498919.626	0.875198633	-0.192317611	0.396332338	0.472222222	0.771022831
Com_1461_neg	"(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonyl)-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid"	C21 H25 F N2 O6 S	452.14198	7.079	Full match	No results	No results	89219.19416	82766.26928	86286.70354	88256.00857	88600.61254	89936.10743	102319.2309	101044.7389	105582.0755	99353.13269	103454.2821	112533.4011	0.841063505	-0.249713359	2.58E-05	1	0.483658798
Com_1462_neg	Methyl acetyl ricinoleate	C21 H38 O4	354.27603	14.792	Full match	No results	No results	44078.38872	54459.35175	43497.03425	58665.09918	49494.48596	49349.88086	130334.3401	126007.4046	119514.1728	112094.842	122194.1872	124495.8708	0.407742442	-1.294269961	6.21E-07	1	2.525954748
Com_1465_neg	(-)-pinellic acid	C18 H34 O5	330.23999	10.528	Full match	No results	No results	106036.4795	109603.2112	96956.48129	114449.9	115546.8123	122908.1641	105869.0897	98336.31473	95581.6459	96014.82032	96102.72777	99846.35483	1.124630294	0.169450814	0.016360428	0.916666667	0.32350072
Com_146_neg	Sialic acid Neu5Ac	C11 H19 N O9	309.10502	1.046	Full match	Invalid mass	No results	2837145.859	2624220.794	3019009.779	3558569.635	2897763.707	2605204.232	3313329.145	3196367.628	2904318.848	3055070.988	3099308.556	3126178.835	0.938342538	-0.091813427	0.217295651	0.805555556	0.195135282
Com_1471_neg	"(3beta,12alpha,22E,24S)-12-Hydroxyergosta-5,22-diene-3,28-diyl bis(hydrogen sulfate)"	C28 H46 O9 S2	590.25656	7.418	Full match	Invalid mass	No results	80761.929	82005.76452	98303.09552	117194.9415	99052.91838	121656.2783	115853.2396	94339.48952	96722.41197	101148.8041	98964.16863	100817.4416	0.985406444	-0.021209189	0.754538677	0.527777778	0.071440963
Com_1473_neg	"(2Z)-3-[(1S,2R,3R,4S)-2-(1,3-Benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-3-(1-piperidinylcarbonyl)cyclobutyl]-1-(1-piperidinyl)-2-propen-1-one"	C34 H38 N2 O6	570.27107	9.303	Full match	No results	No results	126155.8157	87117.18981	106251.9151	93031.48862	95673.27072	65016.78015	55354.18087	74045.20223	60904.18397	63110.2466	51029.23633	58715.39439	1.578502356	0.658556414	0.002749548	0.972222222	1.243370399
Com_1479_neg	balgacyclamide A	C25 H36 N6 O5 S	532.24685	14.535	Full match	No results	No results	83552.1404	108600.4615	98436.95139	116809.6106	74033.95488	78790.33047	126912.4376	99965.30825	117751.8936	84737.62267	78705.73901	104511.2224	0.914524775	-0.128905841	0.419816835	0.666666667	0.259752962
Com_147_neg	pentiapine	C15 H17 N5 S	299.12069	1.044	Full match	Invalid mass	No results	3932341.126	3657795.374	3994407.851	503961.1361	3847985.282	3536481.472	3778356.091	3515708.433	4319449.832	4022620.055	3348321.111	3315068.175	0.873246106	-0.19553979	0.399012391	0.5	0.874156176
Com_1485_neg	trans-N-p-coumaroyl tyramine	C17 H17 N O3	283.11992	9.205	Full match	No results	No results	48757.74623	78407.4017	75496.97367	94379.67619	83654.81149	100726.1433	111602.3272	114673.4342	100160.486	121628.7759	110858.6257	118539.5701	0.710625668	-0.492838295	0.016263963	0.972222222	1.023916068
Com_1488_neg	Ascorbyl glucoside	C12 H18 O11	338.08397	6.549	Full match	No results	No results	61629.7803	60348.12868	65206.50532	73269.53772	70726.50756	53858.58335	119973.4354	119118.4957	120616.6059	118691.6061	117043.0501	117998.5241	0.539692358	-0.889790835	3.52E-05	1	1.742483792
Com_1489_neg	WIN I(S)	C21 H28 N2 O3	356.20842	13.249	Full match	No results	No results	102665.4924	81509.2772	95716.99211	112809.1438	95122.57763	118514.9952	66652.04722	64483.09429	64654.97383	61947.22102	80290.2884	64681.4998	1.505648721	0.590385218	0.000192508	1	1.13617978
Com_1491_neg	"2-Methoxy-4-[(E)-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazono)methyl]phenol"	C18 H18 N4 O2 S	354.11537	1	Full match	No results	No results	113395.7964	102150.3135	92213.6768	81595.0592	59736.13114	111022.7342	78176.79083	51929.7776	76179.58433	78583.58436	96816.86941	62502.76474	1.260979545	0.334544873	0.114860477	0.805555556	0.639144686
Com_1492_neg	"4-(1,1-Dimethylpropyl)phenol"	C11 H16 O	164.11976	12.912	Full match	No results	No results	57968.21471	60625.58466	66705.62871	71939.52036	65321.62456	76450.96316	96946.0838	122072.5906	91601.59171	44089.19098	31939.79269	69233.59822	0.875250161	-0.192232673	0.865805605	0.611111111	0.114622561
Com_1497_neg	5-O-methyl embelin	C18 H28 O4	308.1978	11.017	Full match	No results	No results	18656.24009	17233.21408	17900.34787	15275.19155	17144.04542	16629.14428	67774.66311	67625.46624	65646.94135	68219.37089	52492.07184	82219.09394	0.254564068	-1.973899297	1.05E-07	1	3.814464416
Com_1501_neg	N-palmitoylsphingomyelin	C39 H79 N2 O6 P	702.56555	14.823	Full match	No results	No results	47616.4038	38696.98909	50481.64394	55961.19866	41150.10754	44049.62626	64098.37269	51370.92416	54088.80589	37597.6943	63480.73089	60223.297	0.840101905	-0.251363756	0.12754941	0.777777778	0.471936258
Com_1503_neg	"(1R,2R,5R,8aS)-5-(Hydroxymethyl)-2,5,8a-trimethyl-1-(3-oxobutyl)decahydro-2-naphthalenyl L-galactopyranoside"	C24 H42 O8	458.28691	12.376	Full match	No results	No results	60121.25578	61747.21681	57399.20709	67894.1292	64815.26817	70785.32867	78433.38068	72264.73582	73120.1526	75120.02526	67248.96563	80459.63639	0.85696869	-0.222685599	0.003963855	0.944444444	0.435247664
Com_1507_neg	CDP-glycerol	C12 H21 N3 O13 P2	477.05408	0.947	Full match	No results	No results	119806.7382	119520.6134	112057.0817	118741.1762	91410.2911	91793.11242	43135.93466	26641.07703	36362.98488	44629.62676	48193.88757	43961.94586	2.689421775	1.427296027	9.07E-06	1	2.802380012
Com_1509_neg	Undecanoic acid	C11 H22 O2	186.16149	12.744	Full match	Full match	No results	101368.3393	92642.5657	91708.19984	24087.7155	90856.0833	76471.1408	80815.87562	61719.35595	83816.47351	59268.80278	71836.96934	70225.87692	1.115624538	0.157851572	0.921504549	0.777777778	0.085634645
Com_1510_neg	"(1S,3R,5R,7S)-5,7-Dihydroxy-3-methoxy-7-methyloctahydrocyclopenta[c]pyran-1-yl D-glucopyranoside"	C16 H28 O10	380.1675	7.843	Full match	Invalid mass	No results	107190.905	114914.0416	97718.34542	117332.1338	104047.7574	115134.9851	103318.4834	99514.05242	102048.6729	109344.7177	90764.00282	100748.0438	1.083534791	0.115745478	0.065251448	0.805555556	0.224149857
Com_1516_neg	Coumarone	C8 H6 O	118.04164	7.496	Full match	No results	No results	82821.24658	88567.18502	71878.13869	97539.50468	70758.34077	88465.41096	83340.70744	101249.2962	95062.77425	96315.50489	72611.14651	91714.7645	0.925476958	-0.111731024	0.301143723	0.722222222	0.222168003
Com_1517_neg	"(2Z,4E)-5-[1-Hydroxy-2,6,6-trimethyl-4-oxo-3-(undecylsulfanyl)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid"	C26 H42 O4 S	450.28181	10.494	Full match	No results	No results	14863.528	14349.02452	14112.21227	12592.82688	15132.26528	14632.55065	14350.52671	12748.85061	15006.75733	13066.47658	14048.18724	16438.31901	1.000271893	0.000392206	0.96395534	0.527777778	0.015286507
Com_1525_neg	Aspartame	C14 H18 N2 O5	294.12064	6.436	Full match	No results	No results	43454.56201	38878.65	45629.18326	62303.9516	52674.70563	65045.1816	60420.53733	74663.11996	90954.56872	119976.8517	88322.71412	90409.29772	0.586923187	-0.768756391	0.001837825	0.944444444	1.488384787
Com_1540_neg	Tobramycin	C18 H37 N5 O9	467.26056	14.682	Full match	No results	No results	21069.61573	15360.16976	19311.62889	24507.31214	22640.54803	16943.1504	19995.64473	16669.4309	22873.15608	35903.53955	19561.2174	20853.29631	0.882052862	-0.181062975	0.429480545	0.583333333	0.302471771
Com_154_neg	Hopantenic acid	C10 H19 N O5	233.1255	1.811	Full match	No results	No results	5349329.587	4533966.19	4844164.329	5659753.017	5111865.482	4835481.456	4128262.237	4360424.375	5189584.536	5290860.028	4822925.367	4899402.489	1.05726795	0.080341054	0.294898315	0.666666667	0.16530497
Com_1554_neg	Diethyl 5-({4-[(trimethylsilyl)ethynyl]phenyl}ethynyl)isophthalate	C25 H26 O4 Si	418.15994	8.494	Full match	No results	No results	55308.31491	69002.17735	70353.16023	89665.47442	93411.75241	92680.17303	75709.51692	111387.955	97071.63065	99033.98088	85085.30689	104400.9825	0.821424449	-0.283800207	0.079236887	0.833333333	0.589948528
Com_155_neg	DL-Malic acid	C4 H6 O5	134.02132	1.02	Full match	Full match	No results	1794821.345	1698688.053	2338159.617	2109713.081	1853070.451	242869.9393	1149044.016	528544.8059	656975.7476	740161.2953	1560517.769	1761329.253	1.569171909	0.650003414	0.40645265	0.805555556	1.03685222
Com_1568_neg	"(3R,3aS,10S,10aS,19cS)-3,6,10,13,15-Pentahydroxy-8-methyl-3,3a,11,19c-tetrahydrobenzo[e]naphtho[2',3':5,6]fluoreno[1,9a-b]oxepine-5,14,19(10H)-trione"	C30 H22 O9	526.12575	6.321	Full match	No results	No results	49107.931	33138.50268	51457.88609	44774.97839	48876.14024	56510.68663	59865.99512	63890.30906	67846.50235	79348.12128	74711.30608	62301.93629	0.695811411	-0.523231755	0.00273969	1	1.039371094
Com_1569_neg	"(4R)-N-tert-Butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide"	C33 H41 N5 O6 S2	667.25006	6.945	Full match	No results	No results	37786.84796	50482.06085	65181.23554	75859.56076	68344.10549	72156.61353	84764.1333	83241.73755	45857.44013	92587.8607	87765.35965	106487.2016	0.73858132	-0.43717132	0.093841804	0.861111111	0.838235208
Com_1574_neg	ACETYL ARGININE	C8 H16 N4 O3	216.12145	1.161	Full match	No results	No results	88408.21218	78236.82749	79156.64635	87907.66039	92542.9885	104094.4767	88326.42127	88555.23393	91589.16557	94202.42776	83095.1097	70360.96141	1.027546375	0.039203507	0.667847427	0.5	0.079583439
Com_1575_neg	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	C21 H44 N O7 P	453.28424	14.1	Full match	No results	No results	72539.70965	67625.31158	71219.67521	66589.14385	77432.50572	81324.1159	53516.7929	59129.2594	58682.13815	83001.42897	52912.33986	64273.9208	1.175536458	0.233319284	0.055076293	0.833333333	0.485844161
Com_1580_neg	"1-[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea"	C24 H22 N4 O2	398.17516	13.248	Full match	No results	No results	89463.76935	87847.26119	111007.9883	99873.04117	99712.02753	98824.23696	61588.76639	56411.49244	64141.30624	74911.08178	62350.81406	64662.57188	1.527675645	0.611338264	9.33E-06	1	1.189177786
Com_1581_neg	Kanokoside C	C27 H42 O17	638.24204	8.017	Full match	No results	No results	68285.79823	58648.54925	83233.00071	80359.64383	90916.69378	77224.44314	98650.57571	64525.43144	64492.36991	106834.0655	79367.1615	46211.75801	0.996928297	-0.00443835	0.859277793	0.527777778	0.096663022
Com_1582_neg	Ursolic acid	C30 H48 O3	456.35921	14.752	Not the top hit	Full match	No results	107755.7689	99143.05329	81673.54779	94891.13156	92127.7309	74808.45844	89738.5115	99714.84977	104718.0051	91826.99469	73565.7819	80892.44915	1.01839759	0.02630091	0.817197922	0.583333333	0.055417948
Com_1584_neg	"6-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2(1H)-quinolinone"	C17 H16 N6 O	320.13984	8.196	Full match	No results	No results	33296.11211	36876.56043	47851.49925	54043.53106	58427.49734	53314.71564	72961.395	75863.68695	93855.10052	84640.39272	80579.60723	104116.1764	0.554298532	-0.851264909	0.00049607	1	1.691811547
Com_1586_neg	"4-Methoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline"	C35 H26 N2 O5	554.18307	1.147	Full match	No results	No results	52399.49123	54546.58748	52879.06464	58888.92398	62601.27429	60054.74886	68329.10297	55444.92738	64940.75277	108663.6115	68219.16747	43346.84256	0.834759167	-0.260568064	0.305822494	0.75	0.40166767
Com_158_neg	Adenine	C5 H5 N5	135.05427	2.328	Full match	No results	No results	436614.4683	387399.9657	434713.1772	417046.6481	409706.8554	372176.7266	418266.4155	387337.426	393732.0962	443809.9357	377978.8599	374691.932	1.025812149	0.036766562	0.507426789	0.583333333	0.076801775
Com_1590_neg	limonoic acid	C26 H34 O10	506.21687	14.337	Full match	No results	No results	76630.36747	69849.48445	86481.02827	85390.557	65806.17386	74285.91418	77101.708	74257.17041	67526.41464	80972.42191	63615.43483	83057.71642	1.026678243	0.037984118	0.681977637	0.416666667	0.074241079
Com_1592_neg	Cardanolide	C23 H36 O2	344.27271	13.638	Full match	No results	No results	72217.29457	66751.52283	30449.08134	79302.63424	81507.79693	82172.20327	84516.01786	104469.6888	92770.26977	87089.83877	88618.93356	84513.87483	0.760916603	-0.394189753	0.096149803	1	0.902615166
Com_1596_neg	"8,8a-Deoxyoleandolide"	C20 H36 O6	372.2504	11.083	Full match	No results	No results	86747.55371	98110.78404	96483.33984	101794.0956	96966.36888	53677.85987	86936.57206	103845.4052	96902.77846	50820.10123	82448.00106	82706.42978	1.05980375	0.083797137	0.682019028	0.638888889	0.197303537
Com_15_neg	Fluvoxamine	C15 H21 F3 N2 O2	318.15429	1.093	Full match	No results	No results	122556936	114283362.7	122250137.9	130348067.4	124118332.8	116995984.6	105351304.1	104041266.7	114138624.6	117365054	107743548.7	100846006.1	1.124817227	0.169690596	0.003177504	0.944444444	0.331039997
Com_1600_neg	DIETHAMINE	C11 H13 F3 N4 O4	322.08897	1.024	Full match	No results	No results	74773.01001	60083.9486	81876.80927	65630.55886	89352.44039	71430.59134	93432.95986	57709.43539	60447.91138	73511.96665	64969.84591	81411.96391	1.027030604	0.038479172	0.741734727	0.583333333	0.104727607
Com_1603_neg	Dimethyl(2-methyl-2-propanyl)silyl (2Z)-4-oxo-2-[(1Z)-1-propen-1-yl]-2-pentenoate	C14 H24 O3 Si	268.14998	13.166	Full match	No results	No results	90848.86221	89559.25185	85895.62181	104533.2369	78777.9657	75888.42797	92889.66892	78010.37998	93223.26171	87740.32633	76707.01091	96370.04548	1.001071879	0.001545567	0.993248826	0.555555556	0.018341313
Com_1610_neg	1-Naphthyl acetate	C12 H10 O2	186.06762	11.728	Full match	No results	No results	81324.90543	86010.45903	84138.6266	96041.35744	83924.56117	64431.65831	77061.78136	83311.7629	97196.58125	88675.56012	86365.00617	77199.02166	0.972660102	-0.039992354	0.640120776	0.555555556	0.088222293
Com_1611_neg	Queen Bee Acid	C10 H18 O3	186.1251	8.078	Full match	No results	No results	82806.05046	90810.77081	104585.9534	109134.9593	98072.29541	84799.15165	75664.47848	76574.62982	58634.17258	69702.21973	61031.74635	59427.65115	1.421844293	0.507763483	0.000405819	1	0.989430697
Com_1617_neg	N-Feruloyloctopamine	C18 H19 N O5	329.12545	8.92	Not the top hit	Full match	No results	73850.1022	76695.77549	47144.43398	88552.95186	71412.70901	92516.45983	80151.76626	80433.60917	77439.09723	70868.47766	81178.03401	84597.91513	0.948392517	-0.076443815	0.495056551	0.583333333	0.213278376
Com_1622_neg	"(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-2-Butanyl]-4',9,15-trihydroxy-5',6,10,14,16-pentamethyl-3',4',5',6'-tetrahydro-3H,7H-spiro[2,20-dioxatricyclo[17.3.1.0~4,9~]tricosa-5,10,12,16-tetraene-21,2'-pyran]-3,7-dione"	C34 H50 O8	586.3497	13.823	Full match	No results	No results	8043.864193	5488.886246	103042.3838	5943.133783	5926.138909	7515.308902	6803.760347	7318.865049	5276.871382	6791.783894	4898.720806	5005.37003	3.766680052	1.913293493	0.290419863	0.75	1.566655793
Com_1625_neg	"(2R)-Amino(3,5-dihydroxyphenyl)acetic acid"	C8 H9 N O4	183.05261	5.168	Full match	No results	No results	76988.81661	66948.15413	66705.82215	74181.91583	66631.49544	78952.9058	79841.74372	95320.15091	88231.93655	92697.90251	84650.48261	97317.60551	0.799927987	-0.322057967	0.000520501	1	0.626759751
Com_162_neg	Iminodiacetic acid	C4 H7 N O4	133.03723	0.969	Full match	Invalid mass	No results	2762108.568	2510366.969	2675513.634	2728000.14	2669597.741	2508217.963	1933552.104	1646865.497	1843716.111	1858960.418	1753261.445	1875950.886	1.452837223	0.538873071	3.73E-07	1	1.048051039
Com_1644_neg	Methylsulfonylmethane	C2 H6 O2 S	94.00849	12.904	Full match	No results	No results	23360.66991	20547.53548	21642.23129	23950.43082	19929.98712	21703.45216	20191.12134	18290.81228	17196.33423	26045.58292	19239.31705	20725.13536	1.077624581	0.107854665	0.250931273	0.75	0.228606101
Com_1647_neg	hexadecandioic acid	C16 H30 O4	286.21352	11.843	Full match	No results	No results	67984.71136	31429.1961	55846.6601	92021.17385	87731.54649	68686.36445	65946.43328	58798.62259	76957.861	39678.47359	82048.53555	52872.39211	1.072806711	0.101390168	0.83195177	0.611111111	0.118251313
Com_1649_neg	"3,4-dihydroxyphenylacetic acid"	C8 H8 O4	168.04174	1.194	Full match	No results	No results	77617.26412	58814.68685	60287.41379	78955.40546	73810.2568	79681.12126	64392.80497	58966.88947	76087.02181	65500.12882	70829.10217	95042.64112	0.996164418	-0.005544215	0.995308656	0.555555556	0.071708283
Com_1652_neg	Phloionolic acid	C18 H36 O5	332.25541	11.434	Full match	No results	No results	97874.72175	85040.80398	87921.36417	92900.63665	71584.01532	83371.85946	55546.9466	58569.16337	64907.15588	66121.07469	53610.69294	53359.39332	1.473081936	0.558837678	6.49E-05	1	1.082334314
Com_165_neg	muramic acid	C9 H17 N O7	251.09964	1.033	Full match	Invalid mass	No results	3212069.647	3200848.883	3200655.801	4051816.243	3566915.01	2876895.598	2365553.106	3544984.087	3014777.178	3420812.645	3110150.083	2893519.634	1.095881414	0.132091691	0.244379209	0.694444444	0.266644087
Com_1660_neg	Isopropyl 2-[4-(4-chlorobenzoyl)-2-(1-piperazinyl)phenoxy]-2-methylpropanoate	C24 H29 Cl N2 O4	444.1837	5.534	Full match	No results	No results	65708.46445	82613.92798	83633.45219	95335.01761	73606.10161	86480.07312	83020.0126	95017.97197	72005.7893	80885.42342	90966.65388	74859.6068	0.981120648	-0.027497539	0.765381628	0.5	0.059967018
Com_166_neg	trans-Aconitic acid	C6 H6 O6	174.01601	0.952	Not the top hit	Full match	No results	6006321.705	5369245.896	5515343.214	6209621.316	5614442.733	5508818.989	5667004.046	5543284.965	5795734.441	5845654.146	5372675.396	5329705.519	1.019959891	0.02851242	0.514472955	0.444444444	0.053464377
Com_167_neg	"(2R)-2,3-Dihydroxypropanoic acid"	C3 H6 O4	106.02629	0.987	Full match	Full match	No results	2234449.302	2642679.982	3001624.904	2955851.276	3979852.146	2298922.569	4122859.654	2953652.396	3161415.571	2506524.867	2781023.66	3469003.736	0.90096598	-0.150455464	0.348262492	0.666666667	0.315870302
Com_1688_neg	"N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)-gamma-glutamylglutamic acid"	C24 H30 N8 O9	574.21455	14.54	Full match	No results	No results	61885.14157	52049.22907	51767.71742	55679.94269	49577.08635	39285.55373	37203.77608	51147.5398	41723.7927	56502.59616	34837.98103	39845.86091	1.187486926	0.247911629	0.102849168	0.75	0.497725706
Com_168_neg	1-Chloro-3-(1-chloropropyl)benzene	C9 H10 Cl2	188.01664	1.492	Full match	No results	No results	6807382.14	6077085.095	5850226.2	5952920.454	5449639.696	5239292.388	4382290.943	3192814.508	3985209.473	2743945.412	3685642.421	3232245.183	1.666963498	0.737222514	0.000203655	1	1.456423814
Com_1719_neg	"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenoxy}-1,3-propanediol"	C31 H36 O11	584.22319	8.01	Full match	No results	No results	50118.07615	57082.46151	45082.86411	60103.39305	64243.01124	81130.2068	82138.71152	71788.58927	84867.6473	87407.71135	75818.55235	85763.41881	0.733438469	-0.447252156	0.009586626	0.944444444	0.914933769
Com_171_neg	2-Isopropylmalic acid	C7 H12 O5	176.06805	0.971	Full match	Full match	No results	5455226.905	5253296.655	5524043.215	5907505.544	6405709.106	4997170.727	800586.8034	918719.1229	165760.0648	845205.6036	807765.2424	889372.7317	7.57620266	2.921474923	0.000475307	1	6.027203282
Com_1721_neg	"[(3R,6S,8S,9R)-1-{[6-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]methyl benzoate"	C31 H34 O13	614.19776	8.017	Full match	No results	No results	33406.58843	41388.58731	37104.05615	61413.65456	40983.1839	61300.92474	76063.1416	53323.78123	69482.24561	77544.00926	58859.7137	77608.33173	0.667497042	-0.583166652	0.008713774	0.888888889	1.185345001
Com_1724_neg	Butylated hydroxytoluene	C15 H24 O	220.18218	14.102	Full match	No results	No results	79296.37173	84095.49972	76812.22741	97422.52983	77509.28147	43525.79359	65074.05252	82653.53095	76816.67621	73824.87115	70811.43716	74859.14374	1.032929469	0.046741747	0.956217597	0.722222222	0.054692127
Com_1727_neg	"3,4-dihydroxyphenylpyruvic acid"	C9 H8 O5	196.0365	1.217	Full match	No results	No results	68842.59924	70513.76211	59193.3813	77852.69501	65502.80927	81513.90146	53852.48844	68017.64094	69413.69047	57744.93801	64533.23415	67485.78023	1.111197018	0.152114633	0.131101539	0.777777778	0.30058145
Com_1728_neg	Perindopril	C19 H32 N2 O5	368.23026	10.323	Full match	Full match	No results	61947.03898	76182.21564	54558.47831	78920.16329	77444.77849	74633.2981	79821.49981	73700.86235	72483.55609	78058.74672	70812.94589	85048.15461	0.921205126	-0.118405656	0.22818326	0.638888889	0.252259944
Com_1735_neg	2-[2-(2-Methoxyethoxy)ethoxy]-N-(4-pyridinyl)acetamide	C12 H18 N2 O4	254.12587	5.776	Full match	No results	No results	85186.31577	85224.88178	87892.62262	76333.20221	75345.23867	81696.46869	71808.95329	85960.19498	73316.76593	76022.53789	66236.97162	75863.42528	1.094543731	0.130329597	0.063213221	0.805555556	0.257031417
Com_1744_neg	"Methyl 11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)undecanoate"	C18 H35 B O4	326.26282	13.666	Full match	No results	No results	70117.01732	72965.95198	68624.82579	79675.61726	84688.21028	66970.19277	65335.18878	61572.46184	63161.91343	44403.98632	56347.90719	61581.72087	1.257201531	0.330215934	0.008734971	1	0.653563317
Com_1746_neg	"Ethyl 4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate"	C13 H15 N O4	249.09926	8.618	Full match	No results	No results	12227.36784	17746.09904	16327.46581	13993.60665	19464.71347	16350.97554	57989.1358	65920.4123	60825.3391	65989.10775	67524.79983	83497.94766	0.239230884	-2.063524446	2.90E-08	1	4.019163434
Com_174_neg	4-(Difluoromethyl)biphenyl	C13 H10 F2	204.07412	1.016	Full match	Invalid mass	No results	4002165.437	3895946.76	4166813.404	4351529.971	3821517.728	3793517.459	3897884.886	3903040.538	4200345.678	4037649.298	3932718.803	3400420.01	1.028214525	0.040141297	0.450848287	0.5	0.081349851
Com_1750_neg	Taxifolin	C15 H12 O7	304.05844	0.913	Full match	No results	No results	77200.43203	75559.19137	52368.71317	69233.51374	57198.00028	81644.69765	68426.23124	76706.2763	82585.28152	64799.30568	67524.3363	43372.72448	1.024268838	0.034594426	0.800006843	0.555555556	0.085427983
Com_1751_neg	gosogliptin	C17 H24 F2 N6 O	366.19769	10.42	Full match	No results	No results	48993.32539	67447.54743	47678.10255	66965.28715	76623.89018	71784.54729	76706.7048	67272.25691	78533.84792	53696.12744	75135.02707	65459.74988	0.91048301	-0.135295999	0.338274176	0.666666667	0.287380334
Com_1757_neg	Tetrahydrofolic acid	C19 H23 N7 O6	445.17265	8.718	Full match	No results	No results	55790.06185	51287.77362	57577.41151	57774.80633	56916.88365	54228.31078	64523.94409	47987.06535	60435.61906	63828.18944	56041.29253	82405.25295	0.88900921	-0.16972973	0.215636505	0.75	0.294384971
Com_1758_neg	"4-(4-Benzyl-1-piperazinyl)-6-ethylthieno[2,3-d]pyrimidine"	C19 H22 N4 S	338.15678	6.214	Full match	No results	No results	52085.23849	48758.29177	57699.69834	71291.12987	60512.99178	78086.51539	68323.42422	64972.52103	64223.19547	76138.57795	67131.66629	76395.53936	0.883142808	-0.179281348	0.136296447	0.722222222	0.384357873
Com_1760_neg	Wortmannin	C23 H24 O8	428.14916	10.424	Full match	No results	No results	66986.04058	77605.00006	40090.9223	71475.87193	66815.75991	57431.32727	64770.6182	51423.12813	40316.83482	57708.25504	44212.51547	56035.94236	1.2096804	0.274625935	0.163855082	0.777777778	0.50988514
Com_1762_neg	Rupatadine	C26 H26 Cl N3	415.18324	7.194	Full match	No results	No results	52563.32163	44336.2657	55335.12173	54364.73367	49566.30236	76500.521	71036.06699	60208.92304	71322.05411	67144.73157	79525.33297	72919.62278	0.788016017	-0.343703141	0.019393133	0.861111111	0.69983377
Com_1774_neg	"(5alpha,11beta,17beta)-9-Fluoro-11,17-dihydroxy-17-methylandrostan-3-one"	C20 H31 F O3	338.22562	12.667	Full match	No results	No results	33192.96282	34081.05101	40278.40045	29777.40208	40581.25792	47549.60435	56715.05893	58277.26211	42032.66062	51476.19091	45681.63725	57143.68859	0.724193667	-0.465552533	0.004499406	0.944444444	0.917032603
Com_1776_neg	Hippuristanol	C28 H46 O5	462.33497	14.326	Full match	No results	No results	67216.02228	57525.02909	58842.27356	76628.82889	64172.02843	52883.62764	65482.52631	68004.48218	82173.25339	67686.20324	58443.90528	57330.37604	0.945247305	-0.081236264	0.471295369	0.638888889	0.158281568
Com_1777_neg	Dibutyl adipate	C14 H26 O4	258.18231	12.318	Full match	No results	No results	53581.20679	61229.6243	54774.98423	61823.71802	39077.66983	50708.94784	45530.14418	51363.52921	50991.22351	47948.49056	39073.53738	51134.34574	1.122901427	0.167231288	0.212403195	0.777777778	0.306275097
Com_1780_neg	"2-O-palmitoyl-alpha,alpha-trehalose"	C28 H52 O12	580.34498	14.355	Full match	No results	No results	11264.17074	9642.021274	9463.176637	13329.61289	8499.774262	12758.47507	11590.82923	14564.34508	13060.35213	18537.76086	10436.03798	9685.914283	0.834119179	-0.261674565	0.193498347	0.75	0.479286455
Com_1786_neg	"6-Chloro-3-ethyl-1-phenyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1H-3,1-benzimidazol-3-ium"	C29 H29 Cl N3	454.20415	7.784	Full match	No results	No results	70065.59159	77595.22175	70624.85012	86349.83025	75905.50373	68430.33271	74183.54834	77661.30072	67436.28477	74657.65299	71036.39183	72122.68631	1.027164317	0.038666991	0.56160114	0.527777778	0.069780863
Com_178_neg	7316	C18 H18 Cl2 N2 O3	380.07116	1.122	Full match	Invalid mass	No results	2996626.55	4130531.271	3894356.231	4642557.472	3629667.128	3880878.338	3985636.981	2957606.211	4282651.49	4175491.06	3562147.33	3461222.313	1.033439009	0.047453248	0.704520224	0.555555556	0.093429496
Com_1793_neg	"N-(2-(2-((6-Chlorohexyl)oxy)ethoxy)ethyl)-6-(3,3,3-triphenylpropanamido)hexanamide"	C37 H49 Cl N2 O4	620.34083	12.267	Full match	No results	No results	64620.51319	76473.34964	65233.34156	55312.22697	64273.33653	66511.48026	73591.25363	41392.07063	73480.62489	54009.27331	41347.30396	56314.74758	1.153729937	0.20630556	0.188914287	0.694444444	0.465266121
Com_1795_neg	"(6S)-1,5-Dideoxy-6-C-{2-[(S)-1,3-oxazol-5-yl(tridecanoyloxy)methyl]-1,3-oxazol-4-yl}-D-arabino-hexitol"	C26 H42 N2 O8	510.29439	14.408	Full match	No results	No results	65384.4219	76496.15669	83469.0159	60682.34275	45567.30947	55197.17983	41537.65484	46610.959	36088.47371	35917.11196	32431.83682	38053.57294	1.677059841	0.745934168	0.001256122	0.972222222	1.413331729
Com_1796_neg	Gentiopicrin	C16 H20 O9	356.10972	6.795	Full match	No results	No results	42315.07083	48676.59076	53522.85307	50873.24508	79976.16381	50116.83534	60600.10477	49566.19021	53975.02739	60886.89847	60374.43424	59927.52231	0.942520464	-0.085404153	0.443259184	0.75	0.216785187
Com_1799_neg	Ethyl (2E)-8-hydroxy-2-nonenoate	C11 H20 O3	200.14073	9.372	Full match	No results	No results	72262.76957	57181.70889	59979.7241	73342.15102	48704.91625	77559.98538	64608.40034	68152.1026	64708.86598	59942.24585	55128.6776	58501.1746	1.048484576	0.068305639	0.660612943	0.611111111	0.102943667
Com_1801_neg	Officinalisnin I	C45 H76 O19	920.49804	11.572	Full match	No results	No results	61405.77765	58232.26557	51335.59105	79705.87625	65314.25666	39937.78641	61585.96112	72270.56849	77297.54524	51860.62696	51777.42713	78618.06862	0.904733929	-0.14443452	0.405272357	0.638888889	0.300873142
Com_1802_neg	clocapramine	C28 H37 Cl N4 O	480.26512	14.387	Full match	No results	No results	16611.51475	16845.94086	15624.75305	17808.9363	15927.65371	15011.05259	16680.26836	17446.19396	16576.03118	16666.8441	14667.91283	17201.88423	0.985799116	-0.020634407	0.693675039	0.583333333	0.040803731
Com_1807_neg	4-{[(4-Methylphenyl)sulfonyl]oxy}-3-{[(E)-(8-quinolinylmethylene)amino]oxy}butyl 2-thiophenecarboxylate	C26 H24 N2 O6 S2	524.10921	7.084	Full match	No results	No results	36416.44294	43256.2658	38327.94664	60527.94578	55213.93017	50510.67722	68259.27135	73924.69091	59887.07619	81651.56939	71568.79665	78095.32424	0.655888124	-0.608478342	0.00198527	0.972222222	1.217034921
Com_1809_neg	Juvenile hormone III	C16 H26 O3	266.18708	13.742	Full match	No results	No results	41697.34612	30958.08997	51356.23043	31073.77654	36160.79662	43261.29159	31891.17836	79342.07604	45004.53761	43269.56802	45402.92825	32771.16076	0.844519978	-0.243796543	0.407724148	0.694444444	0.383832801
Com_1816_neg	"(9Z,11E,13S,15Z)-13-Hydroperoxy-9,11,15-octadecatrienoic acid"	C18 H30 O4	310.21366	10.422	Full match	No results	No results	60708.73499	76024.42979	66552.24096	78918.89542	66268.07636	73429.67721	67284.78961	58621.72882	70313.57123	67363.91725	65733.53083	72062.3847	1.051128946	0.071939661	0.363306472	0.638888889	0.138098476
Com_181_neg	nylon cyclic dimer	C12 H22 N2 O2	226.16738	6.928	Full match	Invalid mass	No results	4064637.895	4511786.634	4636238.261	5107946.732	4656919.325	4633032.682	4951659.419	5381271.229	5514582.354	5247687.697	4988374.378	5988434.594	0.860892779	-0.216094529	0.004787791	0.944444444	0.421112913
Com_1831_neg	Itarnafloxin	C35 H33 F N6 O3	604.25709	7.909	Full match	No results	No results	57924.60825	67059.38349	66527.17821	57544.2729	68879.90923	66932.74534	61295.12554	60763.12374	65846.89039	64549.14379	66131.30402	64841.3727	1.00375857	0.005412306	0.964745052	0.666666667	0.02623166
Com_1834_neg	Aurasperone D	C31 H24 O10	556.13613	7.704	Full match	No results	No results	37360.12792	40599.41101	50564.53239	53128.87988	56374.03679	51099.72694	65704.43712	66693.36933	70564.60616	78903.64499	60591.38722	72384.62718	0.696956106	-0.520860297	0.001392775	1	1.032783502
Com_1835_neg	Diethyl (3-oxo-2-hexanyl)malonate	C13 H22 O5	258.14592	10.425	Full match	No results	No results	73702.49172	66104.98689	62998.75116	57856.8692	40150.63836	54295.12357	72138.18868	62800.90303	69084.77924	57263.7006	55893.09595	63781.70547	0.932136311	-0.101387152	0.408377554	0.583333333	0.245399553
Com_183_neg	D-Raffinose	C18 H32 O16	504.16758	1.103	Full match	Full match	Partial match	4814244.143	5240045.199	4539096.276	5454581.786	5470836.737	4960886.098	4512259.454	4985616.559	4620436.079	4513739.559	4628908.327	4776987.451	1.087087074	0.120467503	0.045389486	0.833333333	0.230024725
Com_1840_neg	Sterculic acid	C19 H34 O2	294.25493	14.72	Full match	No results	No results	52066.68381	52911.82134	33474.577	59438.05837	36939.34804	36143.4922	31288.43245	44852.87463	33895.72327	50171.70579	30276.2132	36966.05072	1.191351019	0.252598551	0.224309549	0.722222222	0.471195414
Com_1846_neg	"(5beta,6alpha,8xi,9beta,10alpha,17xi)-6,16,24,25-Tetrahydroxy-3-{[2-O-(D-glycero-pentopyranosyl)-D-glycero-pentopyranosyl]oxy}-9,19-cyclolanostan-23-yl alpha-D-erythro-hexopyranoside"	C46 H78 O19	934.51429	12.552	Full match	Invalid mass	No results	55228.99922	58202.29698	52789.08679	63638.87306	56485.31444	58599.86811	47670.10536	56951.80523	62862.40092	59076.09713	47947.4811	61671.85767	1.026071443	0.037131186	0.60790088	0.5	0.108404439
Com_1847_neg	"1,5-Dideoxy-3-O-(2,6-dideoxy-3-O-methyl-L-xylo-hexopyranosyl)-4-O-methylhexitol"	C14 H28 O7	308.18276	8.605	Full match	No results	No results	43167.65556	71700.90001	52022.18235	76875.27643	65829.83539	72458.49953	75489.14151	60131.02294	64319.82957	69934.67997	63906.80217	55533.75982	0.981349595	-0.027160922	0.748774741	0.555555556	0.09944169
Com_1852_neg	"Isopropyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranoside"	C14 H26 O10	354.15176	6.211	Full match	No results	No results	54647.47481	48077.3926	66113.30887	57938.02244	55851.22621	56386.86623	62221.50424	67131.08914	67119.14856	74072.99413	52520.85054	73371.57567	0.855152653	-0.225746117	0.044033877	0.833333333	0.432795391
Com_1854_neg	Scoparone	C11 H10 O4	206.05773	6.322	Full match	No results	No results	51442.28665	56189.054	56537.12665	68253.51201	63417.02503	50385.48223	55026.34535	59990.82859	60265.71327	67241.59622	63368.32359	63519.67142	0.93723008	-0.093524838	0.251559556	0.666666667	0.193965454
Com_1863_neg	N-formylmaleamic acid	C5 H5 N O4	143.02139	0.991	Full match	No results	No results	59910.84995	60255.67156	65573.29202	78608.64364	58724.2571	59782.10595	60168.05901	60615.63414	60782.73947	63470.46906	58234.34518	67346.32544	1.033018531	0.046866135	0.592414344	0.555555556	0.079052642
Com_1876_neg	Methyl mesylate	C2 H6 O3 S	110.00335	1.442	Full match	Invalid mass	No results	38811.15915	50767.39901	49098.76853	49178.45661	41345.57979	41945.1113	53005.71297	40680.4088	51367.80536	57447.43265	55717.79029	59826.73968	0.852538841	-0.23016253	0.056503004	0.861111111	0.440792832
Com_1889_neg	(-)-Prostaglandin E1	C20 H34 O5	354.23976	11.09	Full match	No results	No results	38808.8105	40978.05015	35748.93998	46182.14629	35344.25918	40618.47322	41490.83418	48998.11712	41579.98949	37281.27441	42684.79161	40777.40443	0.940146404	-0.089042657	0.276752558	0.75	0.175253245
Com_1897_neg	Chaetomellic acid A anhydride	C19 H32 O3	308.23419	14.273	Full match	No results	No results	47744.53112	44978.5267	57740.74256	61955.12097	62829.02946	45008.78552	57730.55071	55146.67674	63984.61106	40094.77058	47032.0285	55446.42003	1.002572287	0.003706261	0.972627938	0.472222222	0.028541245
Com_1908_neg	"5-{4-[(Dimethylamino)methyl]-3,5-dimethoxyphenyl}-1,3,6-trimethyl-2(1H)-pyridinone"	C19 H26 N2 O3	330.19551	13.028	Full match	No results	No results	6178.664588	5852.001365	5787.616197	3368.096239	6583.618588	6275.213521	12456.7589	11013.9288	9541.872099	9846.713199	6441.055396	16870.07179	0.514508155	-0.958734151	0.00324997	0.972222222	1.808200745
Com_1910_neg	N-(N-Benzo[d]thiazol-2-ylcarbamimidoyl)-4-methylbenzamide	C16 H14 N4 O S	310.08953	0.917	Full match	No results	No results	66223.61298	51078.86465	72428.89351	32752.22048	50189.98085	53988.02821	53691.38762	38799.21962	55161.4574	49511.06246	43035.94567	59951.72119	1.088324959	0.122109391	0.631291475	0.611111111	0.18492427
Com_1916_neg	Lumiflavine	C13 H12 N4 O2	256.09518	8.233	Full match	No results	No results	3966.551128	6663.09436	3854.775477	4071.583804	7367.576356	5159.229359	58597.65165	69386.91709	69834.60349	45903.47742	59716.49348	58339.7964	0.085916584	-3.540919564	9.61E-08	1	6.943352937
Com_1918_neg	Sorbic acid	C6 H8 O2	112.05228	0.966	Full match	No results	No results	46890.75518	61015.18086	54590.7414	51187.56663	58537.59166	30711.41676	41043.96094	42662.99982	53291.65943	37355.66512	46794.64542	57857.93889	1.085755533	0.118699305	0.581534746	0.694444444	0.197538232
Com_1924_neg	Acepromazine	C19 H22 N2 O S	326.14685	7.484	Full match	No results	No results	58984.23893	47699.79078	53049.71607	58436.82204	68509.77362	58735.52091	59589.88345	58173.60363	48034.65662	67933.9041	59609.24775	62183.60211	0.971565886	-0.04161626	0.672041576	0.638888889	0.083572743
Com_1935_neg	1-stearoyl-sn-glycero-3-phosphoethanolamine	C23 H48 N O7 P	481.31462	15.52	Full match	No results	No results	15977.64001	16824.22634	23405.72121	30282.40306	21236.638	19523.41914	24206.30024	18966.85563	20097.31045	21340.59533	19838.56164	17959.45936	1.039547434	0.055955589	0.85537014	0.472222222	0.064173578
Com_1936_neg	Kanokoside A	C21 H32 O12	476.18826	8.598	Full match	No results	No results	53385.46257	61550.89637	61515.81348	55807.90035	64739.48046	65383.12134	48585.75017	58685.84684	57231.48971	49539.02655	56881.41708	62543.5332	1.086712045	0.119969708	0.139866457	0.722222222	0.242408552
Com_1940_neg	3-(Trifluoromethyl)aniline	C7 H6 F3 N	161.04468	0.559	Full match	No results	No results	54620.79678	34805.41305	23052.98322	49618.37921	40327.41852	36811.84887	44990.44684	56713.76965	40572.73615	56047.24559	53961.61887	37949.21928	0.82428656	-0.278782123	0.168542016	0.777777778	0.608431434
Com_1941_neg	kresoxim-methyl	C18 H19 N O4	313.13036	8.903	Full match	No results	No results	41029.22023	49524.24792	54440.60506	56264.06645	56093.53943	58236.57275	43172.38236	51603.98954	62312.82334	69232.7982	60654.97091	63796.10987	0.899693491	-0.152494509	0.282473591	0.75	0.304493167
Com_1944_neg	Gedocarnil	C23 H21 Cl N2 O4	424.11815	6.484	Full match	No results	No results	37806.07926	41838.46175	37569.69001	47019.08947	49399.69012	44742.44263	49239.82522	51616.32194	54868.1473	61151.30785	50129.19579	56369.89866	0.798997126	-0.323737782	0.003162442	0.972222222	0.638172317
Com_1945_neg	"(-)-syringaresinol O,O'-bis(beta-D-glucoside)"	C34 H46 O18	742.26869	9.064	Full match	No results	No results	43058.90146	36332.67801	52946.20518	48617.45719	35944.5548	55771.83342	43892.02077	50692.47193	49248.82689	46046.1138	35745.72188	41629.97277	1.020267158	0.028946974	0.899145361	0.555555556	0.041060001
Com_1948_neg	Tiaprost	C20 H28 O6 S	396.15953	13.025	Full match	No results	No results	26795.02245	26280.03092	26856.51849	29202.92591	31255.09088	35098.62266	31920.36438	39000.21065	28434.10906	29357.61658	26326.80728	30758.5837	0.944512334	-0.082358459	0.463068915	0.638888889	0.154704667
Com_1950_neg	altersolanol A	C16 H16 O8	336.08562	0.982	Full match	No results	No results	32534.22448	25790.21067	29100.6681	32336.93311	30559.00284	34049.23579	26607.84691	27745.6542	29589.94262	30670.29816	24804.63779	28007.75887	1.101203651	0.139081298	0.096063028	0.777777778	0.268580812
Com_1957_neg	TX2-120-1	C26 H27 N7 O2	469.22024	6.901	Invalid mass	No results	No results	50560.24185	46657.2702	48394.24794	61635.06194	51909.71027	46056.01726	62877.90284	50832.68169	44755.10723	62408.95199	52521.03062	63682.69668	0.905464651	-0.143269776	0.225112596	0.75	0.26970293
Com_195_neg	"5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene"	C14 H12 O2 S2	276.02787	0.929	Full match	No results	No results	40521.83445	28874.59111	28655.0373	32754.02425	21569.81213	22623.29252	30161.57011	20862.2694	25526.65001	25759.52596	24561.18538	37730.17388	1.06316604	0.088366927	0.66853225	0.583333333	0.168738075
Com_1961_neg	"(1S,4aS,9R,10S,11aR)-1-Acetoxy-4-[(1S,2R)-1,2-diacetoxy-4-methyl-3-penten-1-yl]-10-hydroxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-9-yl benzoate"	C33 H40 O10	596.26338	15.075	Full match	No results	No results	33430.57088	31700.28963	36318.05873	38666.15393	37508.66071	29103.76291	33601.216	34734.12175	32767.60947	36468.24492	36701.15369	31683.50333	1.003746665	0.005395195	0.99556175	0.527777778	0.02344155
Com_1968_neg	Aesculin	C15 H16 O9	340.0804	0.981	Full match	No results	No results	42648.71304	38410.60319	41190.8991	42390.08622	40059.41939	39155.62032	37094.74445	36371.43541	38789.09032	40205.31504	36555.56706	39582.24218	1.066741268	0.093210302	0.025774323	0.833333333	0.181185245
Com_1972_neg	Gaultherin	C19 H26 O12	446.1413	6.925	Full match	No results	No results	44480.48847	40040.72751	34134.70647	56038.925	56978.84097	61632.27719	55293.11991	59732.26181	41614.08906	61129.52112	61153.99025	62871.93908	0.858134359	-0.220724545	0.182327596	0.722222222	0.467408537
Com_197_neg	Dihydrouracil	C4 H6 N2 O2	114.04267	1.017	Full match	Invalid mass	No results	2734507.619	2845044.03	2964399.797	2939831.058	2655394.507	2962205.088	3078377.953	2915568.213	2599653.466	3136873.195	2627895.719	2887039.216	0.991648463	-0.012099316	0.8605431	0.5	0.022389681
Com_1981_neg	Glycobismine A	C37 H34 N2 O6	602.24129	7.257	Full match	No results	No results	56651.67634	35146.82835	48564.61271	47877.13271	45499.87941	61287.23241	46127.63256	46306.52392	35341.67571	50470.16958	41295.17936	43971.23288	1.119595686	0.162977833	0.296603928	0.694444444	0.291285548
Com_1984_neg	6-(2-Oxo-4-tridecyl-3-oxetanyl)hexanamide	C22 H41 N O3	367.30763	14.541	Full match	No results	No results	36266.14077	30395.98717	34182.16837	34101.32016	32535.10879	30685.7828	39609.94499	35351.69388	45539.80897	33388.47649	31040.01724	32904.57905	0.909711223	-0.136519444	0.212199833	0.694444444	0.248198703
Com_1985_neg	"(1R,2R,5S)-5-[(4xi)-alpha-D-ribo-Hexopyranosyloxy]-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl beta-L-gulopyranoside"	C22 H38 O12	494.23501	9.126	Full match	No results	No results	47034.12313	49290.86661	43037.75502	52571.96201	60385.61556	60798.71678	54376.20223	39522.59257	51397.73656	58307.39314	47986.21389	48019.15627	1.045091206	0.063628853	0.592538375	0.583333333	0.131873189
Com_1989_neg	thyronine	C15 H15 N O4	273.09909	8.847	Full match	No results	No results	37439.30022	38537.98427	45714.60837	42915.44716	41703.53251	51584.90416	46413.63406	52969.20021	47894.99397	50511.35148	48946.35722	52459.89511	0.861964285	-0.214300001	0.02253715	0.888888889	0.431044909
Com_1993_neg	Alpha-Linolenic acid	C18 H30 O2	278.22402	13.331	Full match	No results	No results	42784.21639	51554.22998	47811.47234	46255.31807	55909.00222	51835.78348	46315.7472	51345.66778	44781.87445	49202.76462	49379.91836	43442.45817	1.041064634	0.05805964	0.437514965	0.638888889	0.108622495
Com_1996_neg	"N-{(1S,2S,4aS,5S,8S,8aS)-8-[(2R,5S)-5-(2-Chloro-2-propanyl)-2-methyltetrahydro-2-furanyl]-1-hydroxy-5-isothiocyanato-2,5-dimethyldecahydro-2-naphthalenyl}formamide"	C22 H35 Cl N2 O3 S	442.20398	8.51	Full match	No results	No results	63088.54949	46449.77092	53479.63222	65191.75001	49219.36454	43879.6469	51424.06123	46228.15915	39826.80684	61711.69755	37790.5296	48986.42687	1.12358401	0.168107999	0.255679888	0.722222222	0.335503678
Com_1998_neg	APAZIQUONE	C15 H16 N2 O4	288.10998	8.226	Full match	No results	No results	27884.62159	18933.20026	16046.66754	22608.55484	24036.18492	30671.9742	55181.86591	53600.38795	49131.17125	48837.96876	59267.28102	59202.60513	0.431033306	-1.214128746	0.000136678	1	2.414732676
Com_199_neg	2-Furoic acid	C5 H4 O3	112.01586	1.002	Full match	No results	No results	4524215.199	4489249.542	3709138.366	3674983.992	2548573.611	4519131.23	3364051.963	3307717.068	2882669.952	3523017.495	893396.5109	4862930.566	1.24591492	0.317205555	0.266926467	0.722222222	0.874669217
Com_19_neg	Palmitic Acid	C16 H32 O2	256.23945	14.609	Full match	No results	No results	2192861.082	2293067.188	2975130.349	1234616.01	2708144.424	1950183.534	2936497.864	2227831.968	3126648.434	2899578.153	2498535.401	3150564.125	0.79300923	-0.334590438	0.102098968	0.805555556	0.731318273
Com_2003_neg	Arbekacin	C22 H44 N6 O10	552.31285	11.108	Full match	No results	No results	14735.7497	13617.53367	13748.04845	24835.97438	12688.6108	14966.87731	16279.53156	11877.42421	14011.85053	15843.45263	12982.11879	12075.44341	1.138714313	0.187405841	0.362370858	0.611111111	0.308498261
Com_2004_neg	acetic acid geranyl ester	C12 H20 O2	196.14582	12.569	Full match	No results	No results	46897.48329	40591.41067	40990.19784	35795.87786	46371.02983	42945.76611	56547.5396	61739.19413	57867.77439	63858.38993	48136.33258	51692.94721	0.746204509	-0.422357016	0.000632833	1	0.818329233
Com_2005_neg	"tert-Butyl 4-(4-(4-amino-3-(3-nitro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazine-1-carboxylate"	C32 H38 N8 O5	614.29542	14.51	Full match	No results	No results	34258.24167	32646.63238	34335.8686	29352.05549	36697.4202	35638.76225	33571.0808	32743.69702	38153.27259	34671.27775	22021.86242	33461.7656	1.042677516	0.060293024	0.548985887	0.555555556	0.152041865
Com_200_neg	Pinolenic acid	C18 H30 O2	296.23448	14.314	No match	Invalid mass	No results	4969169.522	4532358.268	3939514.491	4429428.301	3970474.885	3888549.889	2893104.157	2971004.713	3180107.744	2917715.173	2752262.233	3355301.112	1.423918885	0.509866964	5.41E-05	1	0.984545129
Com_2012_neg	Dibutyl phthalate	C16 H22 O4	278.1508	12.482	Full match	No results	No results	54689.81064	49495.37098	50174.70875	59896.90151	46942.8413	48425.05265	47235.3149	51239.64137	49779.46011	50765.17807	46548.97127	46207.02605	1.061174048	0.085661299	0.210994966	0.666666667	0.159066051
Com_2023_neg	N-trans-sinapoyltyramine	C19 H21 N O5	343.14109	9.946	Full match	No results	No results	55325.62142	50196.6387	46347.24549	41611.79675	51826.80336	52349.96703	38558.19955	45558.87933	39595.47481	39168.98594	43475.96446	46436.76815	1.177471586	0.235692246	0.013392955	0.888888889	0.454133646
Com_2028_neg	Di-n-Amyl phthalate	C18 H26 O4	306.18209	10.993	Full match	No results	No results	4390.011292	4243.427974	4993.552175	4477.674468	5990.103314	3907.190315	4970.14981	5838.665375	4495.20872	4867.40774	5621.764221	3675.590788	0.95022438	-0.073659872	0.600989385	0.611111111	0.149095036
Com_2032_neg	acetohexamide	C15 H20 N2 O4 S	324.11584	1.001	Full match	No results	No results	48763.66834	49886.37259	50737.91061	52727.30084	45990.59068	48375.82858	48187.10763	49909.54654	47899.57655	53199.2772	50830.42747	49856.07791	0.988661068	-0.016452072	0.644907534	0.555555556	0.032732431
Com_2033_neg	TROLEANDOMYCIN	C41 H67 N O15	813.45021	9.831	Full match	No results	No results	51337.06766	44087.87607	53546.07226	67095.40812	47638.82418	57196.91563	57319.72108	42878.34512	51652.2803	49981.02393	49023.46013	49931.36702	1.066877957	0.093395152	0.427601495	0.611111111	0.166039074
Com_2035_neg	"3-{2-(Benzylsulfanyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethyl}-1H-indole"	C31 H23 F6 N S	555.14302	7.503	Full match	No results	No results	30470.65034	28217.03504	29195.80559	35086.54541	38938.28861	42879.50029	47733.40988	52526.54257	47324.98233	60329.58213	48530.49098	46434.02788	0.676137339	-0.564611774	0.001035226	1	1.119552461
Com_2036_neg	"9,10-Dihydroxystearic acid"	C18 H36 O4	316.26051	12.433	Full match	No results	No results	55116.95149	39464.40221	53310.49219	49463.61721	47085.27691	57624.37857	53823.50242	53431.12384	50862.56794	43993.37712	39965.57135	43360.3668	1.05825677	0.081689718	0.479504826	0.611111111	0.157101295
Com_2037_neg	Botrydial	C17 H26 O5	310.17707	11.541	Full match	No results	No results	49631.7264	43423.32226	44827.46214	55879.76996	51152.66776	51656.25867	45349.80641	36983.57468	47910.48219	61266.25923	53152.55471	51790.05512	1.000399642	0.000576446	0.91711998	0.444444444	0.059359497
Com_2038_neg	Phenol	C6 H6 O	94.04177	0.954	Full match	No results	No results	41364.1869	43437.29277	25979.9669	36486.49273	59100.34661	28356.56604	32626.24549	37864.05209	44731.04614	38329.12063	46331.57732	48894.99708	0.943514937	-0.083882738	0.548204717	0.638888889	0.249175725
Com_2046_neg	Fludiazepam	C16 H12 Cl F N2 O	302.06285	1.208	Full match	No results	No results	37521.13461	58839.35097	32104.41998	56225.48379	37636.83727	41533.00335	34520.53766	40427.09831	22389.37852	48704.2407	30224.80967	31478.75474	1.270117014	0.344961417	0.12875661	0.777777778	0.681228807
Com_2047_neg	brartemicin	C28 H34 O17	642.17946	6.827	Full match	No results	No results	31999.97656	37500.86158	27215.31221	27719.05236	30246.43582	34087.81156	37205.2777	32412.74732	37824.08082	35069.58738	37917.00342	39864.76994	0.856899903	-0.222801407	0.026109035	0.888888889	0.444696321
Com_2051_neg	N~6~-(Trifluoroacetyl)lysine	C8 H13 F3 N2 O3	242.08759	1	Full match	No results	No results	50329.1084	47974.99347	52366.72897	54419.98378	46846.44247	48172.48228	50330.37233	51511.77226	49184.49786	51381.46176	47737.23774	51456.58716	0.995052453	-0.007155517	0.82932721	0.555555556	0.019326927
Com_2059_neg	4-Oxo-3-tridecanyl 4-methylbenzenesulfonate	C20 H32 O4 S	368.2037	8.6	Full match	No results	No results	29180.02522	44758.54928	42699.83518	49033.18032	51677.5369	46661.36334	49154.70251	46663.58512	50879.57443	43926.33564	39096.66148	42543.12233	0.969685703	-0.044410882	0.657158532	0.5	0.125174144
Com_205_neg	Aminolevulinic acid	C5 H9 N O3	131.05782	1.04	Full match	Invalid mass	No results	1838275.229	2006491.979	2307556.754	2178935.179	2030980.687	1961407.196	2474712.615	2219935.711	1963252.174	2226297.525	1910865.291	1809019.761	0.97775038	-0.032461903	0.745871712	0.527777778	0.075667281
Com_2060_neg	Gynocardin	C12 H17 N O8	303.09466	1.189	Full match	No results	No results	29747.426	28811.30723	33079.02848	34581.28691	32537.22705	40523.19443	33957.37595	30108.52114	35242.6688	32046.24456	37794.3399	40227.63634	0.951774422	-0.071308411	0.45676042	0.638888889	0.15072676
Com_2063_neg	p-Cresol	C7 H8 O	108.05728	1.565	Full match	No results	No results	57913.41499	45313.15011	49162.11123	54914.08091	52388.51493	54037.08031	45033.29031	49180.31479	52515.59149	55450.06124	42720.11825	54197.40612	1.048919183	0.068903526	0.399612392	0.611111111	0.145197191
Com_2065_neg	"Tetradecyl 2-O-acetyl-4-O-[(4xi)-2,3-di-O-acetyl-D-threo-pentopyranosyl]-alpha-L-xylopyranoside"	C30 H52 O12	604.34477	14.175	Full match	No results	No results	12263.1577	10290.85456	17528.81994	10819.96249	14255.10883	12579.29887	15273.01005	15085.32112	21761.78207	13091.86213	11357.54083	16835.44355	0.832259899	-0.26489397	0.168759986	0.75	0.50101793
Com_2072_neg	Diethyl diallylmalonate	C13 H20 O4	240.13531	11.361	Full match	No results	No results	44738.39532	46224.93714	45143.81565	51934.39984	47664.34422	46588.64688	40507.83049	40575.05557	40278.36096	53075.95386	40751.56873	33055.54421	1.13716417	0.185440548	0.079065322	0.833333333	0.383913762
Com_2075_neg	Androstanolone	C19 H30 O2	290.22554	14.003	Full match	No results	No results	47656.36682	34912.33572	37401.42407	38539.50543	41067.13113	45624.8926	57035.06894	37124.35722	36986.01171	34833.54519	27670.89561	32915.87189	1.08225385	0.114038932	0.39626739	0.777777778	0.287250848
Com_2087_neg	N-[1-(Dihydroxyboryl)-3-(methylsulfanyl)propyl]-N~2~-(2-pyridinylacetyl)lysinamide	C17 H29 B N4 O4 S	396.19992	6.724	Full match	No results	No results	28059.85018	41948.04137	39171.21198	34980.93855	39021.57601	29907.04639	38736.30264	32973.59832	45750.8345	45480.51095	43934.25461	53804.76056	0.817433062	-0.290827499	0.060247455	0.805555556	0.563736466
Com_2090_neg	"(3E,5E,7R,8S,12S,13S,14E,16E)-21-Chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.1~8,12~]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione"	C28 H35 Cl N2 O6	530.21955	6.757	Full match	No results	No results	45370.9868	39355.79164	47248.83583	48993.29698	43296.24002	46108.71701	52941.94497	50631.30492	48699.47162	49345.04592	38909.86191	53216.39055	0.920440417	-0.11960376	0.193142586	0.805555556	0.224363479
Com_2099_neg	"2,4,5-Trimethoxybenzaldehyde"	C10 H12 O4	196.07346	9.928	Full match	No results	No results	40336.69652	38932.65157	32272.93668	39898.12478	37715.23695	33775.78633	35441.46242	32411.93099	35832.04883	54219.40501	40317.78378	39117.17658	0.939292212	-0.090354048	0.54614595	0.444444444	0.148445733
Com_20_neg	L-Glutamic acid	C5 H9 N O4	147.05282	0.986	Full match	Full match	No results	58957524.06	57477656.19	55899624.68	65519628.77	56879922.65	29720778.4	59753415.33	59362086.78	58687553.87	27866796.3	55391424.79	57709801.72	1.017831153	0.025498254	0.905624738	0.527777778	0.154072538
Com_2102_neg	"1-{[7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolylarginylglycinamide"	C46 H64 N14 O12 S2	1068.42294	8.793	Full match	No results	No results	52842.04919	47572.80438	25360.49167	48787.28421	41190.81459	40987.28522	25904.77951	41462.24199	47922.3857	45824.23958	40398.96372	36517.45955	1.078606284	0.109168344	0.635925008	0.638888889	0.227178604
Com_210_neg	(3Z)-4-(2-Hydroxy-5-sulfophenyl)-2-oxo-3-butenoic acid	C10 H8 O7 S	271.99827	6.834	Full match	Invalid mass	No results	1726328.059	1840827.742	1987903.376	2304508.845	2634337.119	2780042.633	3097063.178	3649014.43	3574386.262	4153870.005	3791220.253	4178072.309	0.59143507	-0.757708302	0.000390662	1	1.504540829
Com_2113_neg	dehypoxanthine futalosine	C14 H16 O7	296.08874	8.115	Full match	No results	No results	41340.90128	46286.03363	39390.16107	41216.7078	37496.80717	37372.49011	35179.32516	39242.84129	39658.94283	41955.14795	39197.72835	38539.90831	1.039906967	0.056454467	0.369703199	0.611111111	0.106565054
Com_2118_neg	2-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl benzenesulfonate	C20 H20 N2 O4 S	384.11607	5.591	Full match	No results	No results	33983.73445	27814.83047	35779.4454	37761.71526	33769.47711	39385.66171	41092.36445	40434.33661	34456.64498	40051.16577	37237.99314	51830.92609	0.850640334	-0.233378832	0.059423573	0.861111111	0.447307647
Com_2123_neg	clindamycin-2-phosphate	C18 H34 Cl N2 O8 P S	504.14622	6.325	Full match	No results	No results	29354.55129	37184.84487	33944.78363	39655.74855	34016.83439	41472.06215	44845.61609	44951.34818	53633.81837	44168.62232	41946.93079	48046.4692	0.77678103	-0.364420127	0.002651099	1	0.718453857
Com_2124_neg	"3,5-DI-TERT-BUTYL-O-BENZOQUINONE"	C14 H20 O2	220.1457	11.881	Full match	No results	No results	37111.6636	47597.25186	43570.1274	44217.41029	33727.71909	36493.31024	44998.43565	41918.48979	40371.69676	38421.79214	32468.1299	39931.46591	1.019350183	0.027649754	0.820739877	0.527777778	0.063646078
Com_2125_neg	Secobarbital	C12 H18 N2 O3	238.1327	12.156	Full match	No results	No results	44553.7984	44302.55404	47276.61083	41691.2039	44437.28913	39233.76362	39136.68853	46366.81535	40425.61821	42992.43749	46623.81256	40565.60257	1.021023094	0.030015499	0.606113831	0.611111111	0.061987176
Com_2132_neg	Tranilast	C18 H17 N O5	327.10969	8.859	Full match	No results	No results	35455.34419	43503.49574	35497.15193	42912.78699	36362.18526	38404.39182	49340.2349	48727.88109	45154.77262	51393.81448	49120.12535	48882.04471	0.793302747	-0.33405655	0.000813422	1	0.656778492
Com_213_neg	D-Glucose 6-phosphate	C6 H13 O9 P	260.02873	0.955	Not the top hit	Full match	No results	4086274.772	3937137.625	4154372.176	4427821.818	4166466.887	4236118.216	3915198.89	3747564.364	3936663.971	4086022.228	3766925.942	3711178.638	1.079635338	0.110544104	0.005809439	0.972222222	0.214614283
Com_2140_neg	"(2R,4R,6S)-4,5-Dihydroxy-6-methyl-2-{[(3S,6R,20S,22R,25S,29S,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-{[(2S)-2-methylbutanoyl]oxy}-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0~3,8~.0~22,27~]tritriacont-33-yl]oxy}tetrahydro-2H-pyran-3-yl (2S,3S)-3-hydroxy-2-methylbutanoate"	C50 H86 O23	1054.55296	12.556	Full match	No results	No results	32604.23881	35426.50991	39606.73117	31519.44737	33698.10931	44428.93976	32728.55472	41806.37603	37642.88983	33323.77071	39345.8615	33224.75414	0.996385461	-0.005224125	0.926755539	0.527777778	0.036415018
Com_2157_neg	"(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-Ethyl-13-hydroxy-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside"	C33 H50 O9	590.34465	14.008	Full match	No results	No results	36398.40347	42586.36593	31900.10459	36982.62261	50088.62287	35262.06816	18298.13025	27857.01131	32419.37774	31650.82091	21395.19502	28375.81856	1.457646891	0.543641275	0.007975741	0.972222222	1.091785071
Com_2158_neg	2-(Hexopyranosyloxy)-2-methylbutanenitrile	C11 H19 N O6	261.12032	1.197	Full match	No results	No results	51037.37311	42350.82825	29764.47245	36051.96823	34453.39187	45726.55112	42062.96829	42795.58234	37220.29595	38751.04023	40225.19013	36149.31987	1.00919118	0.013199502	0.951488655	0.527777778	0.019087788
Com_2167_neg	"2-Bornanol, 2-methyl-"	C11 H20 O	168.15099	10.668	Full match	No results	No results	38540.45646	39975.29357	40468.67085	39757.5053	39883.25518	47314.25111	42235.10615	46662.83745	51235.77142	40207.13018	37382.07384	43592.03532	0.941160957	-0.087486622	0.316157457	0.694444444	0.166226153
Com_216_neg	D-(??)-Quinic acid	C7 H12 O6	192.06297	1.214	Full match	No results	No results	2081875.612	743847.2935	840801.5368	742368.3147	841871.2228	1045604.068	1438171.736	1535950.457	1838606.806	4402962.877	1287580.581	1269947.711	0.534804239	-0.902917195	0.040952981	0.861111111	1.651469702
Com_2170_neg	Ketotifen	C19 H19 N O S	309.12023	8.611	Full match	No results	No results	7313.815934	12145.21555	9698.941516	5599.952259	10615.95449	9232.256101	32352.42887	37447.30369	35974.39515	37411.31426	39979.82387	48938.24861	0.235266303	-2.087633393	5.83E-06	1	4.11597456
Com_2172_neg	(+)-syringaresinol beta-D-glucoside	C28 H36 O13	580.21484	9.148	Full match	No results	No results	27986.35603	22746.15838	27704.64263	40891.58973	25474.07984	41618.16047	36818.71098	49660.10118	25878.69132	35688.72613	34221.08895	38809.02715	0.843242575	-0.245980385	0.211159471	0.666666667	0.502543636
Com_2174_neg	"6¡ì-isovaleroxylabda-8,13-dien-7a,15-diol"	C25 H42 O4	406.30885	14.676	Full match	No results	No results	25805.52583	40407.81688	24247.18211	55056.58923	37132.92921	36160.08471	39281.04209	46492.51136	35619.83546	44942.8943	36541.52486	31429.1402	0.93386103	-0.09872022	0.500019438	0.583333333	0.275836293
Com_217_neg	6-Methyl-1-[(4-methylphenyl)sulfonyl]-4-azepanecarbaldehyde	C15 H21 N O3 S	295.12567	1.081	Full match	Invalid mass	No results	2923097.242	2923681.769	2678783.246	3073779.033	3382864.508	2942250.365	2769755.928	3163011.232	2838489.286	3488881.548	2873811.189	2775397.677	1.000843655	0.001216623	0.967989309	0.583333333	0.028690552
Com_2180_neg	3-Methyladenine	C6 H7 N5	149.07031	8.596	Full match	No results	No results	11068.90442	9516.912782	11147.78901	12945.2497	10572.67191	10810.76528	11760.86395	12226.91956	11924.77001	11918.75075	14263.43007	13756.33919	0.870947371	-0.199342551	0.025823738	0.888888889	0.390438613
Com_218_neg	Ornithine	C5 H12 N2 O2	132.08958	1.143	Full match	Full match	No results	3092545.281	3202582.61	2934733.24	3625768.801	3137908.322	3282469.457	3440335.471	3045466.782	2532889.387	3402854.6	2970850.425	3574195.247	1.016313727	0.023345818	0.738449906	0.472222222	0.058203155
Com_2194_neg	Diethyl 2-butyrylsuccinate	C12 H20 O5	244.13016	6.291	Full match	No results	No results	25977.33148	33899.34923	38416.15527	32326.16378	39969.8328	43784.15574	40114.11152	44425.29134	43370.65142	49689.02629	35333.56507	42765.50972	0.838383007	-0.25431862	0.069783539	0.833333333	0.52269979
Com_2197_neg	"1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine"	C41 H78 N O8 P	743.54721	0.533	Full match	No results	No results	4428.306309	4680.527652	4802.436801	12649.05655	4604.741106	4619.723263	4366.952399	5326.532392	5107.409787	3856.435167	5218.488467	6346.517499	1.184051161	0.243731419	0.619865886	0.555555556	0.267021205
Com_21_neg	"2,3-Dehydro-2-deoxy-N-acetylneuraminic acid"	C11 H17 N O8	291.09457	1.063	Full match	Invalid mass	No results	56677205.35	55218238.38	59045367.5	14835742.27	56682097.98	59148230.91	12281444.08	16683184.15	58401061.26	60898775.18	10384473.85	57436281.63	1.395777472	0.481068952	0.250728425	0.583333333	1.474563544
Com_2204_neg	Dehydrovomifoliol	C13 H18 O3	222.1249	8.633	Full match	Invalid mass	No results	34221.18356	38395.78856	25647.06772	39623.32725	39443.91838	35011.35403	31877.29052	32874.23284	35387.37887	36490.685	34711.03056	33355.13871	1.037357311	0.052912906	0.712619397	0.694444444	0.091539123
Com_2207_neg	"(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate"	C23 H42 N O7 P	475.26863	13.539	Full match	No results	No results	33902.28466	46200.83022	30504.98237	39339.07091	36671.23087	31034.60706	29994.78177	33157.77411	35461.10508	35972.43135	25911.3051	24285.7757	1.177883259	0.236196559	0.107666253	0.777777778	0.460289969
Com_2210_neg	"2-Ethyl 1-(2-methyl-2-propanyl) (2S,4R)-4-(4-{[2-({4-[(E)-(4-aminophenyl)diazenyl]phenyl}amino)-2-oxoethyl]amino}-4-oxobutyl)-5-oxo-1,2-pyrrolidinedicarboxylate"	C30 H38 N6 O7	594.27938	13.505	Full match	No results	No results	5197.445954	6818.007933	5827.563745	9375.327576	5389.256313	5768.376383	8307.326194	3681.679282	5454.476919	5403.170906	6036.883901	6025.749228	1.09930571	0.136592646	0.484948725	0.527777778	0.290110318
Com_2211_neg	(+)-yohimbine	C21 H26 N2 O3	354.19291	13.036	Full match	No results	No results	19234.09608	24896.00442	21352.52603	29086.10914	20838.97973	23461.302	27339.4999	31189.35063	22614.2459	29739.98428	24153.1706	20434.66067	0.893215429	-0.162919923	0.247064576	0.694444444	0.311596543
Com_2213_neg	Methyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]valylleucinate	C27 H34 N2 O5	466.24843	15.828	Full match	No results	No results	12391.30242	14920.40526	10608.22187	10929.08678	11234.27698	6633.58373	14580.53109	14694.01215	17402.48302	14702.71796	11365.53359	15438.51719	0.756566181	-0.402461806	0.044044194	0.861111111	0.840461753
Com_2215_neg	Remoxipride	C16 H23 Br N2 O3	370.08912	6.98	Full match	No results	No results	32741.90265	36027.79082	30667.73513	39266.35571	2567.873394	32488.10131	41789.94733	39218.35787	35153.29613	41301.44298	36025.36218	45881.29309	0.725905406	-0.462146534	0.235894528	0.861111111	1.638984646
Com_2219_neg	"3,3,3',3',10,10'-Hexamethyl-3,3',7,7'-tetrahydro-8,8'-bipyrano[2,3-c]carbazole-9,9'-diol"	C36 H32 N2 O4	556.23591	8.625	Full match	No results	No results	24336.40609	30948.67711	31575.33466	40597.15862	29395.20495	44896.35341	31108.16512	35662.08157	32875.60233	33882.59055	26022.91264	26794.46908	1.082659828	0.114580019	0.553016511	0.472222222	0.194317639
Com_221_neg	2-Methyl-2-propanyl N-[(benzyloxy)carbonyl]-O-[(2E)-4-{[4-(dimethylamino)benzoyl]oxy}-2-methyl-2-buten-1-yl]tyrosinate	C35 H42 N2 O7	602.29754	9.303	Full match	No results	No results	3654690.104	3684631.819	3348829.602	3390987.449	2872458.203	3027975.895	2650614.098	2579777.285	2023005.325	2692877.816	2562920.163	1976478.939	1.37926434	0.46389898	0.001268175	1	0.913612687
Com_2221_neg	Swertianolin	C20 H20 O11	436.09941	7.987	Full match	No results	No results	22660.90672	25022.37419	29410.27298	34248.09566	33944.34288	32772.06098	34986.1253	29493.04433	35454.13777	47094.82837	34219.3234	37418.20156	0.814293624	-0.296378988	0.052717659	0.888888889	0.584847547
Com_2229_neg	klyxumine A	C24 H40 O8	456.27106	11.986	Full match	No results	No results	23801.75607	19073.00648	23950.28958	24912.91214	23388.10297	17278.61845	25907.58266	24856.87053	28107.54969	21560.71019	15320.24437	26521.14749	0.930630952	-0.103718924	0.587234868	0.694444444	0.176991783
Com_222_neg	Linetastine	C35 H40 N2 O6	584.28697	9.302	Full match	No results	No results	3637369.184	3667692.38	3336390.311	3375433.288	2859153.498	3014613.709	2637616.438	2567696.108	2009883.21	2675117.072	2549455.428	1962660.123	1.381062405	0.465778511	0.001266908	1	0.917494414
Com_2232_neg	maurenone	C16 H28 O3	268.20286	12.92	Full match	No results	No results	33663.49609	45684.14725	39516.64918	31916.005	37373.22615	38246.50216	35701.21964	34541.83104	37657.39534	38712.50031	26755.6201	31737.59874	1.103818725	0.142503265	0.218288076	0.694444444	0.278923159
Com_2233_neg	(+)-Riboflavin	C17 H20 N4 O6	376.13732	8.23	Full match	No results	No results	5669.601892	5415.556227	6218.934147	5898.676569	7047.905675	5071.237723	40369.90747	39162.57497	46981.45095	35911.65431	40199.03501	31597.08417	0.15080546	-2.729239432	1.94E-10	1	5.294870098
Com_2238_neg	"13-Hydroxy-7-(6,12,13-trihydroxy-7-oxopodocarpa-5,8,11,13-tetraen-14-yl)podocarpa-7,9(11),13-triene-6,12-dione"	C34 H38 O7	558.26169	12.132	Full match	No results	No results	6264.872291	6000.991492	6148.129778	6419.213798	5563.107057	5538.060111	46645.43881	32566.20101	29104.01551	33443.5875	34404.66796	35396.31046	0.169854117	-2.557631909	9.16E-08	1	4.941966815
Com_2242_neg	"1,1,2,2,3,3,4,4-Octamethyl-1,4-bis((methylthio)methyl)tetrasilane"	C12 H34 S2 Si4	354.11722	1.002	Full match	No results	No results	20389.10499	32251.81901	39641.95299	32821.58633	18978.22283	43757.12172	20148.03296	20868.22052	27644.63647	20815.42971	19339.09785	20845.86418	1.448696214	0.534755099	0.06681932	0.722222222	0.930795554
Com_2245_neg	"(2E)-2-[(2-{[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-4-methyl-4-(1-pyrrolidinyl)-2-pentenenitrile"	C33 H35 F N8 O2	594.28792	7.744	Full match	No results	No results	28613.01149	28433.41413	37861.22934	28695.04251	40395.79358	35596.36439	32825.96192	34896.19806	34823.66316	45632.48544	26908.5106	44254.39544	0.909974242	-0.136102387	0.41116533	0.583333333	0.258724571
Com_2253_neg	(+/-)-pantetheine	C11 H22 N2 O4 S	278.12937	7.267	Full match	No results	No results	24956.31168	17503.89889	25750.0788	28261.47272	28333.26804	36006.80656	36028.8345	40012.81441	35664.1391	41132.23016	42593.75851	37385.85816	0.690720172	-0.533826739	0.008405729	0.972222222	1.093564116
Com_2255_neg	"(6R)-6-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl}-4-C-(chloromethyl)-1,3-dideoxy-alpha-D-erythro-hex-2-ulopyranose"	C27 H42 Cl N O8	543.25905	15.002	Full match	No results	No results	27383.71677	31484.13771	34762.20972	42980.42661	32247.22459	33118.32975	28667.02076	27565.50402	32610.16286	34369.19384	30658.12572	34453.4431	1.072495458	0.100971538	0.393568945	0.611111111	0.187014024
Com_2257_neg	6-Decylubiquinol	C19 H32 O4	324.22915	12.145	Full match	No results	No results	33333.7819	34304.68958	31649.10999	37768.01985	28297.09522	25691.11868	31494.1646	31394.77568	33295.24044	32469.70655	33231.61308	28321.52227	1.004399378	0.00633304	0.974355646	0.583333333	0.039578002
Com_2261_neg	Betamipron	C10 H11 N O3	193.07343	1.243	Full match	No results	No results	37057.31274	33627.54858	28487.27582	31495.99617	36006.09933	42950.62199	40814.3235	33951.86535	45286.93972	35611.11109	35025.02412	35232.59656	0.927864414	-0.10801409	0.319078016	0.638888889	0.22040313
Com_2262_neg	Picein	C14 H18 O7	298.10443	8.647	Full match	No results	No results	13069.35798	17138.71534	22494.04857	21929.5271	20938.4821	25353.92625	33617.6352	35475.86384	30879.9933	40192.29429	36908.23664	43580.79331	0.548023647	-0.867689948	0.000618588	1	1.72998342
Com_2275_neg	2457	C24 H32 O3	368.23607	10.425	Full match	No results	No results	26034.5963	41767.87793	31812.12764	30452.26083	38230.43755	32107.97218	27477.73527	34222.57603	36392.73395	35510.34837	36300.82924	41055.65311	0.949968668	-0.074048164	0.536061894	0.611111111	0.177440419
Com_2278_neg	(+)-syringaresinol	C22 H26 O8	418.16177	9.148	Full match	No results	No results	35328.38395	34187.11023	45243.12647	40246.49871	28883.86586	32653.20069	31615.87095	39601.89244	34742.1765	35046.60809	30671.60704	34788.93148	1.048797605	0.068736297	0.600993745	0.416666667	0.114825005
Com_2280_neg	Dimethylbut-2-indioat	C6 H6 O4	142.02641	15.839	Full match	No results	No results	35473.8494	35825.72397	34412.27166	45404.55951	29081.72912	28654.21382	29779.9412	5315.285999	32299.3071	36105.56456	25525.72843	33464.45867	1.28532205	0.362129886	0.252589049	0.694444444	1.098544748
Com_2283_neg	"Tetraethyl 4,4',4'',4'''-[1,4-phenylenebis(1H-benzimidazole-2,4,7-triyl)]tetrabenzoate"	C56 H46 N4 O8	902.32747	7.754	Full match	No results	No results	44163.1027	29618.60791	29683.82695	14805.30479	30014.2712	31597.27862	30021.41497	26015.75226	23041.08638	30180.83873	29508.0436	28641.05127	1.074513709	0.103683889	0.856809344	0.666666667	0.091800792
Com_2284_neg	Acetanilide	C8 H9 N O	135.06789	0.611	Full match	No results	No results	31040.67668	33173.48962	36166.46479	42919.90939	35006.81267	32717.88188	41730.88626	43473.67433	35062.19058	39630.92182	36682.62267	24893.39522	0.952823038	-0.069719798	0.696900553	0.694444444	0.122762229
Com_2288_neg	Pristinamycin IIA	C28 H35 N3 O7	525.24647	14.607	Full match	No results	No results	17039.48216	19833.16242	21940.41807	22282.10971	21182.30759	12881.96417	29581.4994	21673.14806	20247.197	31119.75526	18861.12317	22323.81689	0.800794208	-0.320496555	0.095587273	0.75	0.627242095
Com_2295_neg	"(2Z,4E)-5-[1-Hydroxy-2,6,6-trimethyl-4-oxo-3-(pentylsulfanyl)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid"	C20 H30 O4 S	366.18805	7.044	Full match	No results	No results	26614.19119	30044.58851	25406.8691	31422.71746	32262.60135	33342.41518	39215.85182	31931.06706	44143.72	34907.49712	36599.67687	39248.48688	0.792286284	-0.335906269	0.004511179	0.944444444	0.652589651
Com_2299_neg	bentiamine	C26 H26 N4 O4 S	490.16734	6.479	Full match	No results	No results	30308.0788	29306.24265	30295.9867	32265.14036	23293.16055	33106.05255	43705.45776	40032.13676	32661.37643	32290.297	32389.55512	39954.42874	0.807908585	-0.307736035	0.018227511	0.916666667	0.595802456
Com_229_neg	Droxidopa	C9 H11 N O5	213.06272	1.077	Full match	No results	No results	2282251.788	2299465.394	2123744.233	2351030.115	2472197.354	2358989.424	2340340.365	1980954.957	2041640.995	2150604.94	2247460.178	2299136.719	1.063363813	0.088635277	0.100571989	0.805555556	0.174364517
Com_22_neg	N2-Succinyl-L-glutamic acid 5-semialdehyde	C9 H13 N O6	231.0735	1.066	Full match	Invalid mass	No results	56429543.11	54665515.17	58917153.46	14637643.98	55914343.07	58810449.34	11877655.19	16375391.75	58156011.81	60551283.87	10035249.3	56790757.43	1.400345013	0.485782318	0.247865994	0.583333333	1.50218676
Com_2307_neg	2-Methyl-2-{[(E)-(8-quinolinylmethylene)amino]oxy}propyl 4-methylbenzenesulfonate	C21 H22 N2 O4 S	398.13194	6.325	Full match	No results	No results	27051.32584	37243.70362	31605.49688	31591.58016	30839.19615	36684.74588	37643.6562	42182.86891	43552.59137	37550.26528	31899.54506	32703.024	0.864693662	-0.20973898	0.069895265	0.888888889	0.40571315
Com_2308_neg	aminoterephthalic acid	C8 H7 N O4	181.03709	1.453	Full match	Invalid mass	No results	31357.92552	41094.88881	36527.93998	47552.46153	36565.68583	32709.87623	37720.7115	31274.10796	43245.31983	32076.69482	34112.23147	36399.58136	1.051111112	0.071915183	0.574728833	0.611111111	0.128765911
Com_2311_neg	5beta-cholanoic acid	C24 H40 O2	360.30415	14.322	Full match	No results	No results	32439.59018	30359.27258	34103.88698	39611.879	38444.15753	34971.85505	29470.5625	34435.93452	33529.99985	37280.94535	33068.42394	39792.0013	1.011334416	0.016260129	0.849162687	0.527777778	0.067311391
Com_2317_neg	AMPA	C7 H10 N2 O4	186.0634	1.148	Full match	No results	No results	25158.96283	39140.77916	28409.55672	27803.74448	30840.17333	29501.45269	29807.90336	34049.77759	26994.67964	32049.29205	39745.73776	29703.55052	0.940232828	-0.088910042	0.455722812	0.694444444	0.178213417
Com_2326_neg	"2-Methyl-2-propanyl 14-({4-(1,3-benzothiazol-5-ylamino)-6-[(2-methyl-2-propanyl)sulfonyl]-7-quinolinyl}oxy)-3,6,9,12-tetraoxatetradecan-1-oate"	C34 H45 N3 O9 S2	703.26015	6.327	Full match	No results	No results	24570.85348	34800.63785	34471.50798	33039.97581	25507.2657	37153.85853	26490.37399	28800.33658	31277.07236	34545.99227	27372.32531	26410.65005	1.083748547	0.11603006	0.408129946	0.611111111	0.212212283
Com_2330_neg	octisalate	C15 H22 O3	250.15606	12.539	Full match	No results	No results	23601.28834	25242.52877	37190.53835	42086.87265	34032.2213	31941.84591	32747.16427	31511.89385	29953.25828	41277.30927	34644.57888	35361.10913	0.944524193	-0.082340345	0.501299694	0.555555556	0.20415611
Com_2331_neg	1-(tert-Butoxycarbonyl)azetidine-2-carboxylic acid	C9 H15 N O4	201.09946	7.162	Full match	No results	No results	16586.59477	14841.31669	17417.79956	21514.43314	23226.58825	21089.26602	39265.75691	36142.69153	36761.9199	35374.02159	38991.13923	37274.3878	0.512381221	-0.964710495	0.000138375	1	1.906378185
Com_2333_neg	Omadacycline	C29 H40 N4 O7	556.29237	14.535	Full match	No results	No results	24237.5993	37276.94594	36010.01998	33892.7419	30784.7248	28876.13251	29651.72502	35749.41505	22539.75577	39273.45671	38804.52531	29232.41069	0.978626906	-0.031169146	0.902464102	0.555555556	0.043018482
Com_2335_neg	8-Epideoxyloganic acid	C16 H24 O9	360.14092	6.642	Full match	No results	No results	19158.79393	24683.82403	28720.96563	34459.79861	33173.12948	33530.8957	23403.99844	38722.93607	36111.65072	30501.10223	33531.41072	29857.97776	0.904222365	-0.145250494	0.381900393	0.666666667	0.324944094
Com_233_neg	Etofamide	C19 H20 Cl2 N2 O5	426.07626	1.138	Full match	No results	No results	1139504.363	1050079.304	1003468.564	1076750.539	984254.1775	666318.9854	818062.5647	915002.813	855887.5298	931798.4514	707284.5814	763967.9643	1.185971815	0.246069725	0.111646696	0.833333333	0.454244272
Com_234_neg	Lauric acid	C12 H24 O2	200.17722	13.233	Partial match	Full match	No results	3136221.904	2970977.262	2969621.165	3081304.394	2846588.247	2667643.91	2815104.868	2666525.058	2691629.767	2545118.066	2189837.34	2654833.861	1.135533078	0.183369732	0.015589042	0.944444444	0.361641398
Com_2354_neg	dictyoquinazol A	C17 H16 N2 O4	312.11001	7.836	Full match	No results	No results	26744.24281	24814.45554	33768.22919	25031.1135	25245.71105	28081.09284	29606.52295	32346.00372	30405.827	29195.12247	29221.05247	23715.53204	0.938075466	-0.092224106	0.332728778	0.694444444	0.186483609
Com_235_neg	"2,3,4,5-tetrahydrodipicolinic acid"	C7 H9 N O4	171.0525	1.068	Full match	No results	No results	2181619.841	1950966.679	2124904.952	2387836.233	2052825.255	2185000.592	2095797.975	1959226.277	1997437.972	2118616.793	1966341.699	1972351.235	1.063864258	0.089314084	0.090985294	0.777777778	0.169392104
Com_2377_neg	Metirosine	C10 H13 N O3	195.089	0.588	Full match	No results	No results	17004.76318	16514.89987	19443.18406	21875.87635	18033.56103	19411.09853	20157.76592	17529.24802	20628.10693	22540.07664	17847.46644	20603.21394	0.941138735	-0.087520686	0.311393688	0.694444444	0.173456095
Com_2389_neg	CERATODICTYOL A	C19 H36 O4	328.26042	13.948	Full match	No results	No results	34748.18431	25254.94842	39746.91508	28613.67776	31981.72996	31348.1507	35510.47572	30830.97156	28830.36911	30931.1504	25147.75869	31162.24845	1.050877041	0.071593875	0.583537168	0.638888889	0.135309938
Com_2391_neg	(2S)-2-Hydroxytetradecanoic acid	C14 H28 O3	244.20289	12.292	Full match	No results	No results	29176.22853	28067.9434	31635.03599	36027.88668	38073.88022	34147.96156	13807.66635	17271.814	19574.86453	14361.57275	10860.90472	11689.99501	2.251183066	1.170683381	5.86E-05	1	2.3165177
Com_2392_neg	2-Benzyl-5-(4-chlorophenyl)-1H-pyrrole	C17 H14 Cl N	267.08142	7.438	Full match	No results	No results	32184.81829	31289.62547	30908.13187	32280.10944	29276.6745	29088.77166	31156.83724	29778.07469	39293.94911	30982.46815	27131.81672	33706.97673	0.963436673	-0.053738254	0.584555638	0.444444444	0.089119984
Com_2393_neg	Paradol	C17 H26 O3	278.18727	11.918	Full match	No results	No results	32972.25687	38158.55906	29194.69652	29814.06309	30501.27731	31452.17235	28666.66326	29165.94872	32591.26141	32895.23313	24711.2346	28793.0864	1.08635506	0.119495705	0.184975222	0.777777778	0.234305243
Com_2399_neg	5-Methyl-1-phenyl-5-hexen-3-yl 4-methylbenzenesulfonate	C20 H24 O3 S	344.14635	8.587	Invalid mass	No results	No results	5847.583893	5652.958321	8012.913454	4932.403663	6038.701984	5628.312876	7183.366405	6787.709483	6285.116361	6777.528919	8467.124168	6481.029229	0.860201565	-0.217253339	0.078613035	0.861111111	0.444046872
Com_23_neg	2-Oxobutyric acid	C4 H6 O3	102.03151	1.13	Full match	Full match	No results	23323507.87	29052404.27	24350258.61	26508505.04	28248207.83	23547233.48	25281598.13	24812686.32	24398288.51	91673075.33	60022413.14	29203739.63	0.607028559	-0.720163701	0.185062911	0.75	0.999173303
Com_2403_neg	"4,8-Dimesityl-1-(4-methoxyphenyl)-6,6-dimethyl-4,8-diazaspiro[2.5]octane-5,7-dione"	C33 H38 N2 O3	510.28604	14.534	Full match	No results	No results	27764.11894	37600.02364	33824.29748	36559.89593	36883.22686	27332.84308	36707.78756	30975.51027	25376.26065	36311.41573	30863.69289	34660.9115	1.026007913	0.037041858	0.768270446	0.611111111	0.080779777
Com_2404_neg	Erythronolide B	C21 H38 O7	402.26069	11.217	Full match	No results	No results	34220.9914	32829.70112	30730.56051	40329.4612	33052.88083	34256.05003	30872.01332	37595.72721	27965.32756	31789.32096	31542.65901	25262.03523	1.110213929	0.150837699	0.135918054	0.777777778	0.304276429
Com_2410_neg	4-(4-{[(2-Fluoro-5-methylphenyl)carbamoyl]amino}phenoxy)-N-methyl-2-pyridinecarboxamide	C21 H19 F N4 O3	394.144	12.665	Full match	No results	No results	13062.11257	10510.3756	13648.81799	15725.36773	15201.56146	14076.05812	13343.78105	16392.3371	15387.62872	14317.97683	15892.2452	18671.66689	0.874674085	-0.193182545	0.101010251	0.805555556	0.385060715
Com_2427_neg	excavatoid A	C21 H34 O9	430.21969	0.542	Full match	No results	No results	35109.61457	26862.20978	28155.44058	32631.27642	21820.6145	32229.3606	23054.83598	31894.78627	22502.46777	8495.678609	23367.21243	27242.46948	1.294755546	0.372679738	0.163457247	0.777777778	0.897703777
Com_2435_neg	(+)-Marmesin	C14 H14 O4	246.0883	7.875	Full match	No results	No results	23802.37886	21827.99257	28985.78186	26388.67684	33055.91857	25263.66962	29298.25722	23702.26209	27084.58247	35088.78098	26001.92195	28843.77856	0.937094511	-0.093733535	0.429398248	0.638888889	0.187139387
Com_2439_neg	2-Phenylethyl alpha-D-idopyranosyl-(1->2)-[(4xi)-alpha-D-erythro-pentopyranosyl-(1->6)]-D-allopyranoside	C25 H38 O15	578.2204	8.655	Full match	No results	No results	30690.2228	29856.0933	27286.30517	31481.21374	25854.97777	34527.95696	28638.96851	29778.53727	28834.56935	35152.22096	23210.30083	22734.64947	1.067404658	0.094107212	0.388873427	0.666666667	0.202812739
Com_2440_neg	Flucythrinate	C26 H23 F2 N O4	451.15993	7.203	Full match	No results	No results	11422.651	8308.879274	15837.18053	21052.50439	12435.37421	30615.57492	23297.63538	18457.33082	25176.80735	28139.01438	34583.30483	29135.60171	0.627699201	-0.671854723	0.036474945	0.833333333	1.517103653
Com_2443_neg	BILA 2185BS	C35 H46 N4 O4 S	618.32507	11.878	Full match	No results	No results	23078.37543	18994.91214	25893.47705	31093.16502	26223.24519	33857.26734	30527.83786	25621.42436	15419.40996	26031.34714	21946.68764	21365.95802	1.129355138	0.175499228	0.347749041	0.694444444	0.354387063
Com_2446_neg	coproporphyrinogen III(4-)	C36 H40 N4 O8	656.28899	8.569	Full match	No results	No results	25664.64477	28363.35727	27381.36366	40513.21463	32656.63876	27849.69502	29405.20842	23334.1454	27480.73514	29396.15804	29630.55263	26960.25708	1.097600293	0.134352772	0.309728663	0.416666667	0.236366807
Com_2447_neg	"2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid"	C40 H44 N2 O18	840.25514	6.682	Full match	No results	No results	23442.17762	25563.96585	26187.32262	27111.39709	35887.88605	24056.42014	30689.03211	26482.44468	26125.93296	28555.73056	25246.17272	25412.35175	0.99838476	-0.002332183	0.895063011	0.583333333	0.032319194
Com_2448_neg	"tert-Butyl 4-(4-(3-(3-amino-4-phenoxyphenyl)-4-((tert-butoxycarbonyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazine-1-carboxylate"	C42 H56 N8 O7	784.42547	11.768	Full match	No results	No results	21123.88257	16848.61689	22523.06905	18627.20967	18714.75383	14361.56467	17418.98293	21092.80026	20001.60879	27043.91658	19017.59532	27666.17719	0.848443583	-0.237109363	0.148273692	0.722222222	0.447144852
Com_2456_neg	2-(4-Methoxyphenyl)ethyl (5xi)-6-O-beta-D-xylopyranosyl-beta-D-xylo-hexopyranoside	C20 H30 O11	446.17767	8.196	Full match	No results	No results	17336.08529	29877.14792	31693.82171	33950.70102	31143.5946	30836.92381	28831.48188	31268.42131	32340.54594	32759.21151	24219.53252	29593.97421	0.976678291	-0.034044665	0.721953243	0.527777778	0.131546587
Com_2459_neg	clavulanic acid	C8 H9 N O5	199.04737	0.892	Full match	No results	No results	21213.05283	19756.5155	22183.68782	24817.6057	18453.84033	23113.83597	23898.25769	19599.81735	22713.52633	21238.8223	22396.07912	27706.55187	0.941735089	-0.08660681	0.384110644	0.638888889	0.165348662
Com_2461_neg	3-O-(3-Methylbutanoyl)-beta-D-fructofuranosyl 2-O-acetyl-3-O-decanoyl-alpha-D-glucopyranoside	C29 H50 O14	622.3204	9.879	Full match	No results	No results	26212.73278	28397.02586	21489.81393	23714.2522	24460.19787	25948.48176	25391.86691	16398.1773	24764.60555	18076.43098	23066.48066	22061.34943	1.157704727	0.21126734	0.096844385	0.777777778	0.434957676
Com_2472_neg	glyceraldehyde 3-phosphate	C3 H5 O6 P	167.98196	0.923	Not the top hit	No results	No results	35438.31504	21490.76151	34401.9506	38089.45449	30338.69679	19797.8845	18138.25095	21179.25448	18218.12778	25605.24562	24680.10188	32431.87138	1.280238229	0.356412294	0.133188819	0.777777778	0.667629538
Com_2478_neg	"3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside"	C33 H41 O20	757.21602	8.084	Full match	No results	No results	28033.39194	21296.02367	22318.51119	25229.81768	30115.96806	22593.37431	18123.80249	23333.68946	28686.56993	29535.13432	25528.96697	26010.27579	0.98921195	-0.015648427	0.944509829	0.583333333	0.087610923
Com_2479_neg	4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate	C15 H12 O10	352.0439	0.907	Full match	No results	No results	5779.508187	4904.632494	5284.22682	5602.028476	5504.114508	5338.002805	5459.002999	5501.090856	5687.284892	5463.243962	4778.869231	5138.93209	1.011992137	0.017198081	0.731553115	0.416666667	0.034200003
Com_2494_neg	"N,N'-Bis(1-pyrenylmethyl)isophthalamide"	C42 H28 N2 O2	592.21464	9.437	Full match	No results	No results	17965.3588	26569.86235	23129.46711	25890.8503	25172.13357	24352.05932	24450.8154	22246.79284	24587.0916	24393.85021	22162.56104	20817.81083	1.031882619	0.045278867	0.707900124	0.666666667	0.07382124
Com_2509_neg	IN00458	C9 H6 O3	162.0311	6.926	Full match	No results	No results	25202.61868	23744.39548	21259.23999	25969.31573	26977.07341	27852.3648	31357.16801	27752.32584	34248.502	29202.67993	27617.25193	26947.07063	0.852533575	-0.230171442	0.015480562	0.888888889	0.448199905
Com_250_neg	Dermocid	C23 H28 Cl2 O5	454.12978	1.093	Full match	Invalid mass	No results	2904224.533	2633844.037	2979802.858	3554730.09	2647565.832	2379657.993	3125264.728	2354936.768	2996273.881	3030816.423	2771625.065	2686386.068	1.007929267	0.011394399	0.953302335	0.583333333	0.041684657
Com_2513_neg	Fedratinib	C27 H36 N6 O3 S	524.25818	7.022	Full match	No results	No results	18860.30861	12389.13283	13015.01634	14679.52767	13570.24403	13968.06638	34110.02144	24302.91221	25345.18549	29878.93977	26072.15033	25976.42913	0.521966157	-0.937971827	1.12E-05	1	1.830458989
Com_2538_neg	C-75	C14 H22 O4	254.15099	11.313	Full match	No results	No results	27674.08594	27697.51179	23692.03216	26442.73286	24065.66081	21923.06369	23861.46486	25435.22201	25108.95044	27454.90687	25711.78584	21416.77029	1.016819935	0.02406422	0.766606383	0.416666667	0.048723108
Com_2539_neg	"(2S,3R,4S)-4-Methyl-5-oxo-2-tridecyltetrahydro-3-furancarboxylic acid"	C19 H34 O4	326.24487	13.604	Full match	No results	No results	32234.57983	22128.59077	28933.89642	23270.54637	22525.00233	25965.22817	29432.58528	25020.83557	27341.36865	23235.26641	24630.29594	26737.1309	0.991434396	-0.012410783	0.833529369	0.583333333	0.068443464
Com_2547_neg	"(1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(E)-(1-hydroxyethylidene)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyl-2-tridecenimidic acid (non-preferred name)"	C37 H60 N4 O16	816.39953	10.656	Full match	No results	No results	24230.94962	26649.65686	15127.95992	20523.79619	18095.60148	17112.20387	16613.61569	21984.73268	22284.46167	13104.88185	20192.60257	15329.82666	1.111679603	0.152741049	0.417028282	0.638888889	0.295714686
Com_2552_neg	Atractyloside (potassium salt)	C30 H46 O16 S2	726.22064	6.767	Full match	No results	No results	26661.27212	24652.57187	19992.01692	22058.93368	23849.81203	24986.99541	32044.24746	19365.86724	24132.67623	24494.31416	19167.6992	23106.27811	0.999230697	-0.001110297	0.910057864	0.611111111	0.047037766
Com_255_neg	¦Â-D-Glucopyranuronic acid	C6 H10 O7	194.04205	0.983	Full match	Full match	No results	2020812.123	2182515.504	2783611.543	2630711.053	2279858.043	648692.7383	1635445.518	1679372.098	2335037.749	2276668.293	1864859.542	2202739.843	1.046029039	0.064922904	0.874559096	0.638888889	0.146639733
Com_2563_neg	"Methyl 3-anilino-2-(1-benzyl-1H-indol-3-yl)-2,3-diphenylpropanoate"	C37 H32 N2 O2	536.2456	7.954	Full match	No results	No results	24247.82689	21507.12613	25416.89576	21861.97159	22531.53548	23547.44297	23629.07334	26689.48712	19353.27945	22094.51036	23910.33225	19279.67011	1.030798448	0.04376227	0.562619984	0.555555556	0.110355352
Com_2571_neg	"Diethyl 4,4'-{carbonylbis[imino(1,4,5-trimethoxy-6,2-naphthalenediyl)]}bis(3-acetoxybutanoate)"	C43 H52 N2 O15	836.33577	7.174	Full match	No results	No results	17337.79112	20741.56328	20701.98105	19209.05464	24880.72356	22494.10768	18914.45242	20847.02205	30509.00369	26841.54942	21964.096	30017.39877	0.840849551	-0.250080405	0.128573374	0.75	0.472945148
Com_2574_neg	"Acetoxymethyl 3'-(acetoxymethoxy)-3-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylate"	C33 H31 B O12	630.19246	6.682	Full match	No results	No results	16870.6775	7137.391913	14158.53082	9355.134657	8467.191271	17266.71384	12685.31835	22040.232	26281.68091	13009.52614	29070.85813	21620.8405	0.587415179	-0.76754755	0.02840602	0.833333333	1.518125662
Com_2576_neg	"(1R)-1,5-Anhydro-1-[3-(cyanomethyl)-4-methoxy-1H-indol-2-yl]-L-glucitol"	C17 H20 N2 O6	348.13115	8.222	Full match	No results	No results	10222.52025	6783.162722	6414.028829	9460.589808	9599.406217	12101.99604	26068.795	24314.75058	24196.35583	29886.42059	26680.74506	29899.30649	0.338919174	-1.560986838	3.24E-05	1	3.089497579
Com_2578_neg	"(20S)-17,20-Dihydroxypregn-4-en-3-one"	C21 H32 O3	332.23606	11.04	Full match	No results	No results	21522.34116	19616.2886	24606.15807	29348.77952	21764.62266	26988.55609	23031.82147	23655.7329	14057.44187	25999.81259	25394.80681	28506.49167	1.022756682	0.032462963	0.770125663	0.527777778	0.10133264
Com_2585_neg	"(2E)-N-[(2R,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-5-methyl-2-hexenamide"	C30 H46 N4 O16	718.28897	8.701	Full match	No results	No results	30551.99371	20704.25757	23765.76578	27527.63448	24634.19825	19172.18479	19689.92119	25445.64739	26492.97741	22928.05769	25735.35852	17843.45552	1.05951129	0.083398961	0.576296613	0.583333333	0.15852389
Com_2596_neg	Oxazole-2-ylamine	C3 H4 N2 O	84.03211	1.226	Full match	No results	No results	23194.20503	17837.28782	30932.20675	22908.95357	26105.08974	24340.20065	26079.75598	17474.94268	21171.22099	20305.79905	17549.88226	21414.13824	1.17195917	0.228922308	0.137401543	0.805555556	0.435079511
Com_259_neg	"(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid"	C6 H11 N O5	177.0633	1.019	Full match	No results	No results	1255286.026	1531212.806	1483975.77	1736569.587	1334187.573	1560647.512	1551638.175	1550658.199	1581282.369	1548694.116	1385603.393	1417344.025	0.985242086	-0.021449839	0.725680899	0.583333333	0.054891711
Com_2602_neg	"(1R,4R,5R)-3-({(2E)-3-[4-(L-Allopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid"	C23 H30 O14	530.16193	6.853	Full match	No results	No results	23584.76756	25848.99087	25261.09407	18521.17827	29437.04579	27177.67221	22422.85101	25561.97204	27500.35095	30298.64227	24392.10774	23466.36086	0.975192141	-0.036241595	0.712938642	0.5	0.101756535
Com_2603_neg	Ebastine	C32 H39 N O2	469.29616	13.38	Full match	No results	No results	5644.579516	3846.96228	3823.62085	3624.755046	2134.315542	4064.215945	3990.691445	4306.821209	3635.280155	5277.560342	2167.018962	3849.254645	0.996203599	-0.005487471	0.961658602	0.583333333	0.036537908
Com_2615_neg	"1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid"	C7 H10 O6	190.04758	1.295	Full match	No results	No results	14441.42752	26838.25253	20022.28288	22757.69779	22703.93424	27922.43383	20328.40437	20393.05986	20106.20853	19390.71257	18625.44967	16906.70978	1.163588725	0.218581222	0.244840578	0.75	0.372630707
Com_2621_neg	"(2R,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl 2-O-alpha-L-galactopyranosyl-alpha-L-galactopyranoside"	C25 H40 O12	532.25048	9.675	Full match	No results	No results	27695.75361	21866.6139	23161.79979	17477.70764	21884.60874	17748.26001	17515.15479	23613.1012	15881.67562	20014.55302	23767.27896	27380.74089	1.012968766	0.01858969	0.874329685	0.5	0.056596249
Com_262_neg	Dodecyl sulfate	C12 H26 O4 S	266.15436	13.168	Full match	Full match	No results	2275127.74	2246471.845	2270905.464	2725288.252	2194414.694	2134408.944	2375641.101	2346402.835	2526532.84	2376470.611	2401322.429	2277199.54	0.96805326	-0.046841672	0.386485452	0.833333333	0.099019663
Com_2633_neg	methocarbamol	C11 H15 N O5	241.09463	6.021	Full match	No results	No results	16217.29955	14455.05945	16565.71175	12370.56877	16222.27014	12344.38579	13645.81225	14774.16732	14865.19617	15681.42309	12649.77641	15173.20092	1.015966425	0.022852726	0.872167175	0.555555556	0.03224896
Com_2634_neg	Sarafloxacin	C20 H17 F2 N3 O3	385.1233	6.272	Full match	No results	No results	27330.99178	16890.99981	21462.96473	28586.82023	21512.56523	25463.7489	19774.5842	23549.4446	22277.09048	22411.20016	17952.52319	17826.44354	1.14101804	0.190321601	0.226717114	0.666666667	0.343682555
Com_2637_neg	beta-D-Fructofuranosyl 4-O-dodecanoyl-alpha-D-glucopyranoside	C24 H44 O12	524.28156	14.784	Full match	No results	No results	24673.21231	19889.04931	12409.46829	16231.07668	15471.46636	11242.71118	12992.14325	17318.53085	17898.38741	12698.21454	10111.80754	8894.105855	1.250319063	0.322296296	0.21259434	0.666666667	0.618703618
Com_2639_neg	4-Nitroaniline	C6 H6 N2 O2	138.0426	1.071	Full match	No results	No results	15003.61266	21141.75134	14431.49525	19490.57731	15672.4214	27050.07988	16086.34277	15652.56156	13779.9725	16793.33108	13101.87678	13453.31759	1.269193596	0.343912147	0.086288203	0.777777778	0.612226168
Com_263_neg	Myristyl sulfate	C14 H30 O4 S	294.18559	13.88	No results	Full match	No results	1113786.867	1008949.464	1059461.645	1222052.379	1001049.517	946216.0088	1016080.858	974532.6869	1072307.554	1053754.51	975803.2532	905621.2185	1.058921291	0.082595358	0.248290742	0.666666667	0.156126529
Com_2640_neg	"5-[3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-chromeniumyl]-2-hydroxyphenyl beta-D-glucopyranoside"	C33 H41 O21	773.211	8.378	Full match	No results	No results	18342.48212	19333.86158	24070.55316	26544.31302	17118.10929	20933.39364	20758.65587	24803.83676	22747.03438	21928.56056	19615.3015	19369.40269	0.977712299	-0.032518094	0.706341537	0.611111111	0.085956015
Com_2648_neg	4-(4-Methyl-1-piperazinyl)-3'-(4-morpholinylmethyl)-3-biphenylamine	C22 H30 N4 O	366.24303	14.775	Full match	No results	No results	20301.40323	17926.87327	19105.18364	21711.98003	24331.81363	17437.14464	15827.61509	20513.95168	21787.47161	20596.54353	15587.01488	20605.74205	1.051306516	0.072183359	0.524684582	0.472222222	0.156739005
Com_2658_neg	caroxazone	C10 H10 N2 O3	206.0682	9.378	Full match	No results	No results	23563.4609	22547.30902	23278.64175	19214.40676	11905.23294	19975.34421	19557.30299	18897.35872	18422.16636	19646.06254	18089.9439	17105.96833	1.078461213	0.10897429	0.647869043	0.777777778	0.15627732
Com_265_neg	Cinalukast	C23 H28 N2 O3 S	412.18368	5.992	Full match	Invalid mass	No results	1774563.15	1780861.65	2196099.664	2292297.398	1828181.447	2283873.458	2419065.092	2051652.453	2366181.367	2458591.424	2132931.711	2371944.678	0.880837228	-0.183052651	0.059839486	0.833333333	0.368247688
Com_2662_neg	Ibuprofen	C13 H18 O2	206.13005	6.389	Full match	No results	No results	16788.62382	16611.02422	23060.73087	22240.10574	18860.85283	15566.79541	27377.11726	19447.51807	22177.35406	19230.49544	18612.44183	22901.84823	0.871914797	-0.197740932	0.151064414	0.722222222	0.397621608
Com_2666_neg	"2'-{[3',6'-Dioxo-4'-{3-[(N~2~-tetradecanoylasparaginyl)amino]butyl}-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl]methyl}-2,4'-bi-1,3-thiazole-4-carboxylic acid"	C39 H53 N7 O7 S2	795.34352	8.548	Full match	No results	No results	19939.92129	19956.17137	17449.0243	19628.82611	15952.43748	15235.29451	18917.18927	22215.60124	22594.0937	18305.26345	17636.25805	15650.35179	0.937936528	-0.092437798	0.432815159	0.611111111	0.17738726
Com_2669_neg	halichondrin C	C60 H86 O20	1126.57551	11.999	Full match	No results	No results	5953.449163	4148.54758	4951.714987	11276.4024	4799.229806	8750.042813	9440.372229	5123.945703	11203.39079	12939.56567	4426.2773	7492.767715	0.787720443	-0.344244378	0.350607797	0.666666667	0.65661286
Com_2672_neg	Chloroform	C H Cl3	117.91427	4.989	Full match	No results	No results	7978.001215	7255.004389	7291.034749	8614.192509	7981.062793	6685.188568	5565.065916	6800.463592	7656.318377	5920.552813	7389.583664	8021.910761	1.107622005	0.147465621	0.162935474	0.666666667	0.304036357
Com_2675_neg	"Methyl (1S,4aR,7aR)-1-{[(2xi)-6-O-(cyclopropylcarbonyl)-alpha-D-arabino-hexopyranosyl]oxy}-4a-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate"	C21 H28 O12	472.1568	9.381	Full match	No results	No results	23054.01985	21740.75344	23508.63766	18707.57538	13146.82564	19206.33899	18984.17594	19085.91362	17806.6357	19364.87316	17612.57582	17033.35544	1.086239279	0.119341937	0.496012135	0.722222222	0.19268661
Com_2685_neg	"1-O-{[(1S,4aS,7S,7aR)-1-(beta-D-erythro-Hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbonyl}-D-erythro-hexopyranose"	C22 H34 O14	522.19368	9.004	Full match	No results	No results	15707.16165	23419.90013	18216.512	26515.33007	21447.97498	20331.69759	17932.98791	23546.54611	15965.81051	20585.59753	22304.43644	17298.58027	1.068046827	0.094974901	0.544479558	0.583333333	0.173493517
Com_2692_neg	cholic acid	C24 H40 O5	408.28871	14.423	Full match	No results	No results	13227.19939	11262.52076	4797.492122	14762.20642	10259.60706	16180.89195	14945.52073	12283.03846	13716.21427	14573.70334	17739.70981	12053.18903	0.826266335	-0.275321206	0.232607186	0.694444444	0.703363438
Com_270_neg	Furfural	C5 H4 O2	96.02096	1.089	Full match	No results	No results	1351952.783	337862.4374	1273356.096	1417655.422	975826.4089	1383374.078	1126078.062	1634351.137	784245.651	1530886.988	1249116.55	1232182.538	0.891908332	-0.165032653	0.482371687	0.472222222	0.521433501
Com_2725_neg	dihydrozeatin-9-N-glucoside-O-glucoside	C22 H35 N5 O11	545.23603	14.737	Full match	No results	No results	20235.2512	21640.21503	25617.5165	24311.54103	19249.42104	16261.51156	19694.33399	16372.1475	22009.71729	10089.52546	21979.71783	23002.20787	1.125215207	0.170200956	0.353633648	0.583333333	0.406249109
Com_2729_neg	"3-(3,4-Dihydroxyphenyl)pyruvate"	C9 H7 O5	195.02923	1.044	Full match	No results	No results	16345.86587	12385.3354	15607.13869	14428.15312	13245.83646	12794.87729	12721.44694	12082.4435	12661.81541	12470.78399	11258.44874	13106.40442	1.141395342	0.190798581	0.038561187	0.861111111	0.359826464
Com_272_neg	"(5R)-5-[(1S)-1,2-Dihydroxyethyl]-alpha-D-lyxopyranose"	C7 H14 O7	210.07322	1.205	Full match	No results	No results	2007262.271	2185720.261	2060970.312	2575552.212	2025746.992	2450544.963	2140197.338	1879263.692	2471738.714	2492197.744	2235128.597	2111508.571	0.998181727	-0.002625601	0.975935416	0.555555556	0.048178248
Com_2731_neg	"(2E)-2-[(2-{[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-4-methyl-4-(methylamino)-2-pentenenitrile"	C30 H31 F N8 O2	554.25654	14.938	Full match	No results	No results	11272.14838	17820.65706	11183.00653	11652.45858	10058.68943	12613.90415	14122.92342	19546.31722	18298.5259	15782.49644	14046.86252	8906.44997	0.822468836	-0.28196708	0.222352496	0.75	0.513520095
Com_2734_neg	cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine	C33 H40 O20	756.21321	9.328	Full match	No results	No results	18157.1179	20868.82699	20715.76584	19401.05646	17664.16102	20564.8137	20049.32705	18762.06933	14524.95805	18137.6146	18142.25285	17371.06289	1.097062536	0.133645766	0.109235997	0.805555556	0.269351321
Com_2740_neg	Benzyl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	C19 H28 O11	432.16236	7.486	Full match	No results	No results	17412.05898	24474.74856	22256.90976	18013.91957	18402.81211	18560.36067	17011.75949	17978.03344	18030.97748	19755.55947	18854.48166	20121.37878	1.065937136	0.092122357	0.380769357	0.583333333	0.161676491
Com_2754_neg	"2,4-Diacetylphloroglucinol"	C10 H10 O5	210.05256	7.706	Full match	No results	No results	17368.14571	15018.39242	17468.40957	20654.61707	20418.76331	16655.39966	18181.26644	18775.991	18024.22959	21631.98616	15499.41263	17781.1247	0.978977173	-0.030652874	0.739513155	0.638888889	0.06489058
Com_275_neg	(E)-parinaric acid	C18 H28 O2	276.20801	13.988	Full match	Invalid mass	No results	2762941.471	2549523.518	2435264.929	2646991.073	2542683.016	2377364.213	1794800.357	1847456.443	1804347.251	1827726.915	1941660.167	2009293.212	1.364310048	0.448171543	1.10E-06	1	0.869087713
Com_2765_neg	"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid"	C7 H13 N O5	191.07874	1.353	Full match	No results	No results	17967.68588	18920.18703	12443.9438	21315.90423	15742.3549	17686.09488	19371.33043	15571.48018	24108.09865	18140.85914	13068.70246	13730.77489	1.000816655	0.001177703	0.936871203	0.5	0.034777373
Com_2778_neg	nitropyrrolin A	C19 H30 N2 O4	350.22154	12.43	Full match	No results	No results	11526.12973	11786.06844	16632.71492	11457.89688	17742.8516	18651.27643	19874.71954	18122.48978	23592.85588	18738.17536	16032.64268	15515.76205	0.784765558	-0.349666369	0.053115075	0.805555556	0.71581666
Com_2779_neg	4-Heptyloxyphenol	C13 H20 O2	208.14565	11.312	Full match	No results	No results	19790.45726	20664.09458	20318.7818	18226.74037	22653.47036	17993.68251	19558.02626	18399.15521	17645.92056	23643.58704	20525.01904	19025.3687	1.007156322	0.010287623	0.878025422	0.555555556	0.025267716
Com_2785_neg	"3,3'-[Oxybis(methylene)]bis(9-methoxy-9H-carbazole)"	C28 H24 N2 O3	436.17734	7.664	Full match	No results	No results	19254.85656	22779.84802	19454.7957	17628.08995	13420.21022	13232.88481	14372.15034	18708.30705	18204.21814	16521.98678	10979.63605	16725.37499	1.107411079	0.147190861	0.43427617	0.666666667	0.274999589
Com_2789_neg	"15,23-Dihydroxyspirost-5-en-3-yl 4-O-hexopyranosylhexopyranoside"	C39 H62 O15	770.41023	10.938	Full match	No results	No results	20386.9909	20013.63575	19828.80527	21107.84064	17670.96076	16844.72258	22024.46602	13682.61692	17691.15085	16367.15689	20595.3395	22351.96993	1.027860709	0.039644771	0.664122171	0.472222222	0.122352651
Com_2791_neg	Ajmalicine	C21 H24 N2 O3	352.17766	12.661	Full match	No results	No results	7979.183122	6168.989261	7639.455207	6279.952791	12246.94848	6486.070863	11842.84141	17089.06332	9925.621151	5698.969588	7601.638106	11801.39985	0.731722031	-0.450632397	0.168507369	0.666666667	0.79785563
Com_2792_neg	"(4S)-4-Benzyl-3-[(3R)-3-{(R)-(2-chlorophenyl)[(trimethylsilyl)oxy]methyl}-3-ethyl-1-nonen-2-yl]-1,3-oxazolidin-2-one"	C31 H44 Cl N O3 Si	541.2801	14.363	Full match	No results	No results	16400.21566	15713.04278	20026.29636	14274.79753	20054.37705	17536.05572	17049.44715	14235.94891	18539.46062	16861.88191	11359.42962	20762.53916	1.052587245	0.073939818	0.565413992	0.555555556	0.176306512
Com_2796_neg	"3-Mercaptopropane-1,2-diol"	C3 H8 O2 S	108.02412	0.539	Full match	No results	No results	12100.09501	10865.0541	6092.042102	15033.48584	13088.38583	12707.84516	16526.40415	11060.51247	10798.32022	7891.971414	11557.34758	15132.39655	0.957788503	-0.062220978	0.767570756	0.5	0.144503981
Com_279_neg	Eglumetad	C8 H11 N O4	185.0682	1.12	Full match	No results	No results	1594991.291	1349854.018	1567783.629	1438166.635	1408411.504	245241.7658	1421767.739	236142.2238	1412523.183	1474745.589	1394197.505	1290317.988	1.051835472	0.072909057	0.911868938	0.638888889	0.253933901
Com_27_neg	"Threose, D-"	C4 H8 O4	120.04196	1.016	Full match	Invalid mass	No results	13708177.92	29841502.17	35602894.22	17408341.89	48693142.46	34386296.71	40861118.63	42839211.14	17716300.98	43516846.51	38064252.88	7586164.074	0.94257889	-0.085314724	0.968349195	0.611111111	0.121795894
Com_2801_neg	beta-D-Mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C22 H38 N2 O16	586.21925	8.017	Full match	No results	No results	9048.689781	10285.71719	11788.83138	17793.87615	15163.71218	17181.90347	22790.01851	16619.92732	14095.35361	19014.20366	12646.55814	18303.32012	0.785379492	-0.348538169	0.109187533	0.777777778	0.714636491
Com_2807_neg	tenacibactin A	C15 H28 N2 O5	316.2008	13.006	Full match	No results	No results	4066.724297	3970.575544	3907.001608	4200.12232	3753.192132	3740.545379	4369.843338	4545.554674	4399.250289	4294.785397	4523.419917	4154.759414	0.89921292	-0.15326533	0.001158114	0.972222222	0.299315987
Com_280_neg	gamma-Aminobutyric acid	C4 H9 N O2	103.06316	1.045	Full match	No results	No results	981720.3296	851373.1069	969741.469	979771.107	895450.3892	368498.0538	971815.968	980355.1104	929199.715	1092065.441	954001.914	987422.7051	0.853199184	-0.229045509	0.244792002	0.75	0.596557535
Com_2821_neg	Triethyl({3-(2-methyl-2-propanyl)-1-[(triethylsilyl)oxy]cyclohexyl}peroxy)silane	C22 H48 O3 Si2	416.31312	15.029	Full match	No results	No results	7520.020884	11053.05049	6035.952558	10260.14492	4482.882857	6552.955851	6202.646135	6229.771166	5963.132528	2852.493361	6318.854989	7365.818605	1.314097837	0.394072691	0.202691224	0.722222222	0.74829605
Com_2825_neg	"(5R,6R,7S,8R)-5-(Hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol"	C8 H12 N2 O4	200.07915	1.804	Full match	No results	No results	15451.70393	11308.04934	15854.29251	20103.09993	11736.15702	14614.42533	16155.8564	14567.32984	15171.46465	15048.80473	13407.2999	19985.547	0.944151145	-0.082910262	0.523807246	0.555555556	0.19167273
Com_2827_neg	"2-Amino-9-(2-deoxypentofuranosyl)-3,9-dihydro-6H-purin-6-one"	C10 H13 N5 O4	267.09597	5.536	Full match	No results	No results	8239.568427	7213.211806	10099.36995	10472.7998	7128.656662	8162.047587	7751.004017	7235.522289	6115.403587	8892.761869	6726.152871	7557.808142	1.158925374	0.212787671	0.124058603	0.722222222	0.401465401
Com_2828_neg	4-(beta-D-glucosyloxy)benzoic acid	C13 H16 O8	300.0843	6.347	Full match	No results	No results	11716.0207	19840.71499	15943.54229	17600.01664	12641.97714	18695.12131	20987.36919	18537.75503	17431.13831	21424.85228	20438.19383	19941.49447	0.812030489	-0.300394197	0.051240261	0.861111111	0.628364744
Com_2832_neg	"(2aR,3S,4S,4aS,7S,7bS)-3,4a,7-Trihydroxy-4-methyloctahydro-1H-2,6-dioxacyclopenta[cd]inden-1-one"	C10 H14 O6	230.0782	1.226	Full match	No results	No results	14062.58553	18430.87947	13946.18882	15649.40612	13927.11	16549.36627	14118.37207	12690.74411	17602.27599	13348.973	20379.46914	13308.48492	1.012216922	0.017518498	0.812707344	0.611111111	0.067247957
Com_2834_neg	{4-[(2-{[3-(4-Morpholinyl)propyl]amino}-9-phenyl-9H-purin-6-yl)amino]phenyl}(1-piperidinyl)methanone	C30 H36 N8 O2	540.29573	15.727	Full match	No results	No results	17089.75617	11993.29822	12605.93513	21609.41159	15550.63653	13854.16683	14025.53145	21328.32903	19020.09445	15944.87972	12431.05513	15396.36613	0.944541426	-0.082314023	0.621570956	0.583333333	0.174113774
Com_2846_neg	isoxazolin-5-one	C3 H3 N O2	85.0162	7.279	Full match	No results	No results	20464.17349	16968.21404	21694.58308	23221.5431	18561.45318	18742.24854	17417.51832	16606.05155	15609.12724	16094.00533	18748.44971	19809.84476	1.147357904	0.198315492	0.048795323	0.805555556	0.38005565
Com_2858_neg	Ethyl caprylate	C10 H20 O2	172.14584	14.56	Full match	No results	No results	14562.59191	20171.95068	14758.29601	13684.7125	13530.0243	16328.88278	20170.03051	14894.66851	16836.64374	18723.9344	14229.74217	17153.14131	0.912049169	-0.132816492	0.273441728	0.722222222	0.265410855
Com_2870_neg	"1-[11-(3,3-Dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-5-yl]-3-isopropylurea"	C21 H32 N4 O3	388.24629	15.052	Full match	No results	No results	12926.69569	9367.281053	14740.37	22410.40967	12342.80746	10918.30953	12830.23167	6401.616227	14920.86722	11877.1698	11028.73363	14157.38422	1.161338325	0.215788325	0.430207385	0.555555556	0.403256772
Com_2871_neg	4-Cyano-DL-Phenylalanine	C10 H10 N2 O2	190.07372	0.865	Full match	No results	No results	13126.86061	13644.84134	13713.09267	10567.10168	8764.8624	10924.04475	14028.15473	13707.59917	13912.42745	19068.05468	13167.02777	15611.8734	0.790442986	-0.33926669	0.02747782	0.916666667	0.672450182
Com_2875_neg	Taprenepag isopropyl	C27 H28 N4 O5 S	520.17785	7.261	Full match	No results	No results	13384.72239	15492.79095	15899.27693	17681.07004	17954.5101	12752.08568	15462.2934	15170.79385	12937.45877	17892.78508	12542.50455	16167.39854	1.033171949	0.047080379	0.695849098	0.611111111	0.090155291
Com_2881_neg	Selodenoson	C17 H24 N6 O4	376.18531	7.071	Full match	No results	No results	14460.246	17525.80487	12201.02604	14902.92057	15919.61204	13857.80515	15493.35892	19232.71263	17017.07904	12894.34171	14974.01901	19314.90002	0.898318391	-0.154701224	0.233958866	0.722222222	0.290090631
Com_2885_neg	"(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl icosanoate"	C43 H82 N O8 P	771.5788	0.531	Full match	No results	No results	4514.379866	4831.946514	4957.799522	5130.934214	4753.708211	4769.175053	4508.226847	4359.134036	4816.398295	3979.980427	4377.488263	4870.643805	1.076028592	0.105716413	0.065303976	0.805555556	0.209589255
Com_2899_neg	13S-hydroxyoctadecadienoic acid	C18 H32 O3	296.23421	0.533	Full match	No results	No results	14464.75413	14912.69667	14065.32691	15667.83141	14752.54026	15553.10019	13361.34436	13526.62755	15047.26915	9611.797986	12625.88603	15016.73976	1.129140397	0.175224881	0.110770677	0.777777778	0.36850574
Com_28_neg	D-(+)-Mannose	C6 H12 O6	180.06297	1.044	Not the top hit	Full match	No results	30245872.16	27123462.92	32665264.41	34870698.37	39826892.3	32142902.35	32071666.6	35095031.79	6110915.498	32422782.91	34042267.62	26721316.12	1.182688843	0.242070561	0.34128485	0.611111111	0.839446547
Com_2911_neg	(??)-(alpha)-Kainic Acid	C10 H15 N O4	213.09935	1.219	Full match	No results	No results	13230.66755	16393.31366	13390.50153	14723.61461	18740.43188	17507.65653	12577.22618	12000.99539	17831.30351	15541.65607	12289.22484	12755.86039	1.132414624	0.179402285	0.17876509	0.777777778	0.368462601
Com_2920_neg	Perzinfotel	C9 H13 N2 O5 P	260.05514	12.498	Full match	No results	No results	12417.20734	11707.92266	10057.00402	12673.22367	18037.3614	14949.20715	16060.77357	14595.14521	18957.05061	13081.14979	16010.83166	16037.90392	0.842722403	-0.246870616	0.095519847	0.805555556	0.513573341
Com_2922_neg	Kynurenine	C10 H12 N2 O3	208.08476	6.503	Full match	Invalid mass	No results	13523.03254	12049.26811	16432.22198	19948.37209	13452.94034	12788.16373	13376.92148	14564.8715	18104.0576	16991.30069	13706.60908	11007.1268	1.005049654	0.007266779	0.98031978	0.555555556	0.008372571
Com_2923_neg	"(3S,4S)-3-(Hydroxymethyl)-4-[(R)-(7-methoxy-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]dihydro-2(3H)-furanone"	C23 H26 O9	446.15645	10.824	Full match	No results	No results	11050.72977	13662.49665	12085.88283	20600.93586	12348.09845	10777.55457	12359.451	12921.2148	11922.34678	15593.89831	14782.36977	13357.01629	0.994926889	-0.00733758	0.810639734	0.666666667	0.074223285
Com_2936_neg	Osthenol-7-O-beta-D-gentiobioside	C26 H34 O13	554.1983	6.599	Full match	No results	No results	16413.3558	12779.23663	12058.40236	11764.70046	12330.98102	12482.98543	13797.66591	10724.71375	17329.75029	13111.37395	16290.63484	13846.08116	0.914564754	-0.128842774	0.350135152	0.722222222	0.235436235
Com_2943_neg	Indole	C8 H7 N	117.05767	7.061	Full match	No results	No results	13249.1267	11494.27651	10849.54019	14905.17141	12577.80059	14986.67968	10122.39976	13296.90341	12141.95572	17370.17894	12874.36401	13788.2344	0.980759348	-0.028028914	0.882474571	0.527777778	0.106254638
Com_2951_neg	"2-Oxotetrahydrofuran-3,4-diyl diacetate"	C8 H10 O6	202.0472	0.527	Full match	No results	No results	5132.306111	5947.347824	5634.911427	3895.662333	3455.27367	7667.553229	3452.653845	5875.707073	4828.401793	4991.042129	4529.783447	4922.071683	1.109560555	0.149988406	0.573525202	0.666666667	0.247898567
Com_2962_neg	"2,5-Dihydropyridine"	C5 H7 N	81.0577	0.604	Full match	Invalid mass	No results	13713.65404	14134.54896	13603.44672	17751.72456	17064.55187	11384.91216	17429.02849	15223.86726	12943.72808	13284.22988	13431.2029	17081.17964	0.980530989	-0.028364869	0.790510018	0.472222222	0.08618402
Com_2964_neg	2-Deoxyhexopyranose	C6 H12 O5	164.06785	14.149	Full match	No results	No results	15447.07742	12174.50529	17974.84041	16494.851	11038.17061	12333.75747	15785.02537	15639.8542	15830.4575	14258.13929	14385.20932	13435.36584	0.956669946	-0.063906819	0.515350425	0.583333333	0.178137553
Com_2967_neg	Gallic acid	C7 H6 O5	170.0209	1.34	Full match	No results	No results	13693.19083	11101.77442	13245.89907	10187.94495	12099.91753	9727.432453	17477.99087	9699.293836	16213.70991	12965.37035	13965.21822	10938.9599	0.862117783	-0.21404311	0.244631616	0.666666667	0.391674761
Com_297_neg	Glyoxylic acid	C2 H2 O3	74.0002	1.053	Full match	No results	No results	1296183.18	1321025.986	1438782.304	1650187.258	1365650.35	1320865.66	1431018.46	1598826.216	1306968.333	1506483.501	1245068.746	1388855.908	0.990028994	-0.014457319	0.851944861	0.527777778	0.030283784
Com_2986_neg	4-Nitrobenzamide	C7 H6 N2 O3	166.03744	13.386	Full match	Invalid mass	No results	7512.401196	11794.50489	7610.753364	7581.48324	9110.445544	9963.128826	9857.268056	9519.09812	7937.557503	10001.58208	9012.101486	9335.283907	0.962449416	-0.055217377	0.564641394	0.638888889	0.141253765
Com_2988_neg	L-3-hydroxykynurenine	C10 H12 N2 O4	224.07891	3.019	Full match	No results	No results	9536.170493	9447.379874	9388.184786	11233.08588	12526.21807	10214.77097	12699.14476	8140.120225	11661.9548	11938.79239	11056.86212	7781.289398	0.985265792	-0.021415126	0.975758793	0.555555556	0.019150315
Com_2998_neg	"3,4-Dimethoxybenzonitrile"	C9 H9 N O2	163.06304	1.935	Full match	No results	No results	12661.90044	13719.78814	12209.34755	17716.30707	11004.48995	15965.09494	12058.84386	13393.24796	8659.94572	10940.96523	11691.42439	10696.46243	1.234813606	0.304293285	0.053676494	0.861111111	0.57818516
Com_29_neg	4-Oxoproline	C5 H7 N O3	129.04237	1.049	Not the top hit	Full match	No results	32429544.51	30605743.17	31851134.38	36309809.97	31458047.62	27411279.16	34486925.53	33609810.92	32921617.89	2702252.761	31627278.5	33570332.11	1.125192779	0.170172199	0.421693511	0.638888889	1.045036872
Com_3001_neg	"5-{[(2-{4-[Bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenoxy}ethyl)carbamothioyl]amino}-2-(6-hydroxy-3-oxo-4,4a-dihydro-3H-xanthen-9-yl)benzoic acid"	C45 H42 N2 O7 S	754.2715	9.413	Full match	No results	No results	8966.221682	13581.68474	13045.63898	8872.045052	12288.89007	9424.166356	14578.67816	9424.665253	8445.105876	9869.722499	10986.16855	11090.93967	1.027694062	0.039410847	0.819208083	0.5	0.121820491
Com_301_neg	DL-Histidine	C6 H9 N3 O2	155.06915	1.116	Full match	No results	No results	1011711.345	1617031.105	261857.7297	1885471.22	1607313.421	1605618.357	1737134.426	1366155.754	843643.0531	1557370.539	1541380.695	1725481.405	0.910825687	-0.134753117	0.503325654	0.527777778	0.65413821
Com_3029_neg	Dihydroxyindole	C8 H7 N O2	149.0472	1.524	Full match	No results	No results	10461.84518	10179.26524	11403.91798	15260.31396	15833.94608	14175.44822	13887.90373	13795.21002	11801.4888	9855.2837	12976.79669	12047.36334	1.039678992	0.056138155	0.764650965	0.583333333	0.082863615
Com_302_neg	Desaminotyrosine	C9 H10 O3	166.06258	4.443	Full match	No results	No results	2181282.469	2152771.072	1823736.272	2048630.936	2114809.705	2292087.938	1689320.333	1686622.826	2049634.861	1573892.753	1967040.065	2012182.185	1.148890707	0.200241562	0.031804422	0.888888889	0.399277557
Com_3034_neg	"4-({[5'-Chloro-2'-({trans-4-[(1-methoxy-2-propanyl)amino]cyclohexyl}amino)-2,4'-bipyridin-6-yl]amino}methyl)tetrahydro-2H-pyran-4-carbonitrile"	C27 H37 Cl N6 O2	512.26481	15.401	Full match	No results	No results	11744.42549	9153.79223	10897.19574	10631.74072	7332.708858	8444.679183	8517.130995	10284.50333	6188.660347	10861.11241	10077.9477	9417.122159	1.051639516	0.072640258	0.638916857	0.583333333	0.162127097
Com_3045_neg	"9-(2-Methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-fluorene"	C27 H20	344.15728	6.047	Full match	No results	No results	12542.96554	12569.47517	11280.97464	9785.187645	12666.80627	10438.08408	11414.93227	11331.19705	13444.55017	12808.62002	10857.91805	11567.10507	0.970026607	-0.043903775	0.575106487	0.361111111	0.091489211
Com_304_neg	ochromycinone	C19 H14 O4	306.08838	11.631	Full match	Invalid mass	No results	1828897.612	2095430.956	1962881.846	2289789.742	1855925.197	1686605.899	1826570.933	1969040.439	2109386.363	2071739.707	2079927.991	2028609.011	0.96973646	-0.044335368	0.505034348	0.611111111	0.09687792
Com_3052_neg	2-Carbethoxycyclopentanone	C8 H12 O3	156.07831	1.358	Full match	No results	No results	12072.78399	9205.020141	10104.99699	9683.616715	12147.64262	12409.17015	15609.6808	10362.752	14659.86739	11878.00043	10294.1375	11457.10702	0.88367715	-0.178408715	0.221308862	0.666666667	0.330091675
Com_3068_neg	Benzoxazolone	C7 H5 N O2	135.03162	0.882	Full match	No results	No results	9279.942056	10531.88814	10905.04504	13894.76664	13199.23378	9930.487544	11789.17246	11186.20533	9471.719153	9766.767527	12936.18986	10913.35001	1.025399219	0.036185704	0.81045912	0.5	0.063326405
Com_3078_neg	Diethyl tartrate	C8 H14 O6	206.07843	1.401	Full match	No results	No results	7242.52589	5765.077147	7495.162348	9214.360596	6143.634209	10766.32233	10606.39	7974.533786	7315.997965	8697.148181	7513.31736	10665.68341	0.883539311	-0.17863377	0.281445935	0.694444444	0.380950461
Com_307_neg	"(9Z,12Z)-6,8-Dihydroxy-9,12-octadecadienoic acid"	C18 H32 O4	312.2292	12.173	Partial match	Full match	No results	1060162.572	1011152.732	1000108.369	1154520.644	1548131.409	1030641.132	985543.7247	1642556.657	1211676.014	959007.6349	787623.6135	1113818.705	1.015595071	0.022325299	0.812700597	0.416666667	0.090780646
Com_3088_neg	turnagainolide A	C30 H44 N4 O6	556.32709	15.012	Full match	No results	No results	9086.510097	10972.55871	10060.57963	10842.71714	12661.19536	7945.750256	8564.380009	9522.465364	10590.77259	7328.857021	8461.439252	9094.764145	1.149481562	0.200983325	0.138923097	0.75	0.377757976
Com_309_neg	N-Acetylleucylleucine	C14 H26 N2 O4	286.18843	6.927	Full match	No results	No results	1626253.385	1713164.51	1734670.441	1898703.261	1732977.98	1675328.837	1749804.227	1839299.087	1948430.352	1814020.651	1727044.161	2059277.784	0.932053667	-0.101515068	0.073942644	0.833333333	0.196238586
Com_30_neg	4-Oxobutanenitrile	C4 H5 N O	83.03685	1.045	Full match	No results	No results	32428648.54	30560251.77	31808888.57	36317748.21	31434302.41	32038214.55	34484900.41	33591392.45	32863714.88	2698508.53	31617302.54	33560955.98	1.152658285	0.204964877	0.391172309	0.611111111	1.113737654
Com_3104_neg	"(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-Hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromen-8-yl (4xi)-6-deoxy-2-O-methyl-D-arabino-hexopyranoside"	C28 H46 O8	510.32079	14.778	Full match	No results	No results	11527.86105	5821.067675	7268.225331	10606.13849	7528.983973	6679.987545	7777.461586	8922.035876	14827.91799	8424.029671	6496.372794	10520.39934	0.867716535	-0.204704275	0.410090203	0.638888889	0.385916106
Com_3105_neg	"(1R,5R,7S,8S)-1-Benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-oxopropyl)-2,4,9-adamantanetrione"	C32 H38 O5	502.27154	15.754	Full match	No results	No results	10532.57369	8629.668813	14968.43639	9209.301279	8441.968159	10245.02233	11080.04349	10613.05335	11085.62299	11217.30456	9624.197883	8889.990066	0.992269396	-0.011196237	0.806924884	0.694444444	0.084616857
Com_3113_neg	"(7Z,10Z,16Z,19Z)-15-[(2-Hydroxyethyl)sulfanyl]-13-oxo-7,10,16,19-docosatetraenoic acid"	C24 H38 O4 S	422.25117	14.486	Full match	No results	No results	7541.591921	8831.374404	10054.61081	8265.996063	7041.570666	9539.252839	7973.067128	8142.682275	8725.984265	11009.27341	7475.533325	10182.38152	0.958240138	-0.06154085	0.634849544	0.444444444	0.12539247
Com_3121_neg	"5-[5-Hydroxy-7-(1-hydroxy-3-methyl-2-buten-1-yl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-6-methylene-2H,6H-pyrano[3,2-g]chromen-8-yl]-1,2,4-benzenetriol"	C31 H34 O7	518.23073	15.086	Full match	No results	No results	9848.047437	10403.67872	5974.688481	8866.72329	5987.939721	7143.764768	10655.64332	10539.45599	9482.571777	10443.0548	6096.733256	6964.575765	0.890052256	-0.168038054	0.420700094	0.722222222	0.336937562
Com_312_neg	.alpha.-Aminoadipic acid	C6 H11 N O4	161.06844	1.036	Full match	No results	No results	712559.7923	860184.3984	435180.2843	168033.2358	784018.5946	753715.0168	951663.2943	69497.2065	988880.0083	807025.2796	864725.9015	803966.7081	0.827884828	-0.272498014	0.915281284	0.777777778	0.173285267
Com_3140_neg	Phosphoric acid	H3 O4 P	97.97676	0.528	Full match	No results	No results	6538.83023	7389.350885	8935.115975	9512.937837	6857.075388	8569.964995	7079.641838	6893.971739	7865.211656	4422.393446	9804.053163	6030.182308	1.135592341	0.183445024	0.277875456	0.638888889	0.410309101
Com_3149_neg	"(Z)-2-Butene-1,2,3-tricarboxylic acid"	C7 H8 O6	188.0314	7.38	Full match	No results	No results	11420.79307	13244.1052	12262.76169	11249.1013	8918.884604	9651.251652	8105.936323	11958.705	10795.87414	9334.58005	10562.37443	10633.6269	1.087240674	0.120671334	0.339779851	0.694444444	0.230158035
Com_3152_neg	3-[3-(2-Acetamidoethyl)-3H-diaziren-3-yl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanine	C23 H24 N4 O5	436.17512	7.673	Full match	No results	No results	10084.21455	10049.50041	9240.252127	15337.72273	8716.873997	11536.51043	12098.1234	9818.531351	10315.54463	12032.39394	7498.385464	9305.904571	1.063799937	0.089226856	0.619912879	0.5	0.158368094
Com_3159_neg	3-(Benzyloxy)aspartic acid	C11 H13 N O5	239.07855	0.597	Full match	No results	No results	7072.165994	9370.070362	10831.9365	8360.752723	8760.332448	9483.438703	11346.03287	10536.42374	12002.03244	9858.498352	9541.664225	9496.599395	0.858197246	-0.220618824	0.05318913	0.888888889	0.440897544
Com_3165_neg	Cypionic acid	C8 H14 O2	142.09886	3.473	Full match	No results	No results	7354.094105	8710.973461	10016.12163	8772.069627	8690.479516	4745.166197	13290.82881	9976.880387	8752.008898	12458.73825	7719.693718	8626.773721	0.79389996	-0.332970872	0.121832528	0.694444444	0.680055321
Com_3173_neg	"2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-hexopyranuronosylhexopyranosiduronate"	C27 H24 O18	636.09966	7.715	Full match	No results	No results	11428.97598	9777.755209	10869.14681	8304.924004	8598.034689	9075.128036	7866.63098	6382.940077	9274.457689	5955.580084	5724.345248	6720.117119	1.384740629	0.469615776	0.005398617	0.916666667	0.933438372
Com_317_neg	DL-Tryptophan	C11 H12 N2 O2	204.08944	5.872	Partial match	Full match	Full match	1457190.601	1446377.665	1704864.016	1644384.188	1634133.514	1570397.689	1619441.827	1858244.407	1739311.338	1948738.709	1577901.612	1759527.624	0.900428319	-0.151316663	0.035629877	0.833333333	0.292371606
Com_319_neg	L-Gulonic g-lactone	C6 H10 O6	178.04727	1.151	Full match	No results	No results	1082018.702	1170734.025	1163878.087	1393851.255	1335512.967	1200455.962	1247673.183	1047905.668	1048921.25	1460299.242	1200992.764	1112692.936	1.032024504	0.045477226	0.603747824	0.583333333	0.097345711
Com_31_neg	Setipiprant	C24 H19 F N2 O3	402.13637	1.102	Full match	No results	No results	35221646.47	36925028.92	37332459.96	43323635.32	36802730.22	35899240.31	39441587.77	41020136.8	40044909.72	42142291.16	37994110.05	8449894.608	1.078490512	0.109013484	0.494586198	0.694444444	0.54950411
Com_3202_neg	"(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate"	C22 H36 O7	412.24754	14.753	Full match	No results	No results	8269.739828	12199.48681	10808.18693	11741.02331	11908.95673	7027.784501	9283.555252	6591.153722	10028.94909	8072.227006	12374.43069	7968.384292	1.140586539	0.189775912	0.333609477	0.666666667	0.369134598
Com_3208_neg	alloxan	C4 H2 N2 O4	142.00093	0.523	Full match	No results	No results	6885.342508	8235.323763	5066.651538	10906.99951	7119.491968	9178.219789	8567.113928	7985.296149	4241.825712	2711.471322	9112.456906	6433.480883	1.213573185	0.279261113	0.298066811	0.666666667	0.701650813
Com_3236_neg	"2,4-Dimethyl-3-pentanyl 3-(2-benzoyl-1-benzylhydrazino)-2-diazo-5,5-dimethylhexanoate"	C29 H40 N4 O3	492.31093	14.955	Full match	No results	No results	7012.969811	7792.768002	10331.56843	13969.89314	12445.3471	8054.524896	6032.267937	5405.073387	8304.356084	9899.433113	6021.458047	9522.460883	1.319176854	0.399637991	0.11081598	0.75	0.773492951
Com_3238_neg	"(2R,3S,5S,6R,7S,8E,10S,11S,12Z,14E)-2,26-Dihydroxy-5,6,11-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.0~19,24~]hexacosa-1(26),8,12,14,18,24-hexaen-10-yl carbamate"	C31 H43 N3 O9 S	633.27348	15.886	Full match	No results	No results	7248.699437	6422.462822	9725.171816	7167.68374	7740.652252	8450.775011	9681.202148	6437.694201	7170.169374	10253.02383	6344.469778	9374.621465	0.949133665	-0.075316821	0.70541695	0.527777778	0.116971122
Com_3250_neg	"2-Ethyl-13-[(Z)-(4'-methoxy-1H,5'H-2,2'-bipyrrol-5'-ylidene)methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene"	C25 H33 N3 O	391.2614	15.051	Full match	No results	No results	1531.88025	1008.13303	1179.495721	1433.769037	2201.657459	5093.499649	1534.375775	1375.366782	3011.296932	1032.421943	3183.806558	1516.329494	1.068205347	0.095189011	0.966428139	0.555555556	0.222574317
Com_3269_neg	cobiprostone	C21 H34 F2 O5	404.2388	14.758	Full match	No results	No results	5527.29824	7763.983253	5835.723633	4983.663758	6409.814947	6726.70434	6649.163086	7769.567611	6973.708045	6194.338497	9624.01943	7918.567557	0.82534263	-0.276934935	0.059727268	0.833333333	0.537518647
Com_3294_neg	N-(2-{2-[(6-Chlorohexyl)oxy]ethoxy}ethyl)-2-(4-isobutylphenyl)propanamide	C23 H38 Cl N O3	411.25477	14.059	Full match	No results	No results	6387.055557	8043.988319	6901.20645	10194.08115	5915.464732	4887.265106	6900.230451	11431.99785	9651.45328	7197.923738	4644.002045	5926.462566	0.925183525	-0.11218852	0.72508174	0.555555556	0.174595445
Com_3295_neg	Ethyl acetate	C4 H8 O2	88.05222	15.319	Full match	No results	No results	7298.540686	8853.641164	7356.423712	12333.98321	8105.670871	7395.745187	11605.93378	8244.86662	7857.718013	6316.5329	8195.566812	9469.129882	0.993311185	-0.009682338	0.947363759	0.583333333	0.078801227
Com_32_neg	Glutaric acid	C5 H8 O4	132.04205	1.054	Full match	No results	No results	25689522.52	17885970.6	26902301.81	34272759.79	25369773.29	24527990.32	26870981.08	27656208.28	26286207.33	24016979.68	23622128.4	24721523.77	1.009624933	0.013819444	0.94490006	0.527777778	0.027255992
Com_330_neg	D-ribitol 5-phosphate	C5 H13 O8 P	232.03384	1.007	Full match	No results	No results	531375.7714	509152.4288	557195.546	604705.2746	513622.3103	509306.6617	559207.5279	576381.5689	46647.71899	578444.6425	79092.07628	574556.238	1.335922718	0.417836552	0.212279723	0.555555556	1.921078541
Com_3323_neg	"(3beta,22R,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside"	C51 H84 O22	1048.54455	12.503	Full match	No results	No results	6144.787798	9607.284283	7092.076185	11563.78126	7605.841937	9118.331519	7129.265013	9223.261019	11532.74486	9450.302067	6334.011874	11112.03126	0.933380697	-0.099462464	0.626978004	0.583333333	0.232173245
Com_3331_neg	4-HYDROXYAMINOQUINOLINE 1-OXIDE	C9 H8 N2 O2	176.05785	0.593	Full match	No results	No results	6766.228877	7349.972798	8955.695515	7797.000648	7184.190137	6139.643906	9469.8521	8841.138796	10107.40495	8564.107229	6843.587472	9469.448569	0.829201329	-0.270205666	0.035082247	0.833333333	0.524221175
Com_3340_neg	filicin	C36 H44 O12	668.28487	15.104	Full match	No results	No results	6670.932841	4985.146862	6374.474492	5389.935906	4324.551758	5895.058039	7922.500636	8503.740164	11436.7196	6598.030688	7036.070881	7216.429225	0.690570498	-0.534139392	0.006239766	0.972222222	1.018792357
Com_3354_neg	"(4xi)-1,4-Anhydro-6-O-palmitoyl-D-xylo-hexitol"	C22 H42 O6	402.29716	14.744	Full match	No results	No results	5933.355176	7456.047091	7617.356573	7750.389575	7534.050078	6676.136515	6930.277395	6317.332995	8045.733198	7657.879662	9483.021072	6984.287458	0.946030911	-0.080040771	0.49444707	0.388888889	0.144561003
Com_3381_neg	Abexinostat	C21 H23 N3 O5	397.16545	5.831	Full match	No results	No results	5381.784495	9013.030736	9468.092555	5782.31798	7834.73382	8173.974523	8218.706763	10398.99646	8195.766884	7241.122297	5156.430028	10460.00549	0.919126018	-0.121665417	0.593605224	0.611111111	0.223613937
Com_3386_neg	microsporin A	C28 H40 N4 O5	512.30044	14.038	Full match	No results	No results	9110.909646	9956.348056	8910.747329	6987.462305	9217.621518	6205.551843	9418.502861	8120.429017	7915.853929	8759.584259	6433.430481	8599.270238	1.023180463	0.033060622	0.866299912	0.611111111	0.080907091
Com_338_neg	"¦Á-D-Glucose-1,6-bisphosphate"	C6 H14 O12 P2	339.99514	0.903	Not the top hit	Full match	No results	1956872.6	1895743.307	1845754.003	1915122.723	1880989.073	1784196.716	761575.4365	830903.8949	885000.7428	940335.8055	797703.5426	769923.8179	2.2623221	1.177804349	2.19E-07	1	2.294087097
Com_3397_neg	2-Hydroxy-6-(hydroxymethyl)phenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	C19 H28 O13	464.15193	6.019	Full match	No results	No results	7641.928159	6685.753724	8839.382796	8109.292894	9186.658269	7703.842365	7184.679307	8870.930272	5946.437191	7967.661024	6275.185976	6486.42361	1.127202744	0.172747029	0.144543537	0.75	0.348724677
Com_3399_neg	Micronomicin	C20 H41 N5 O7	463.30247	14.874	Full match	No results	No results	6115.10064	5385.410103	4345.02001	4713.701386	5646.447579	5313.596639	6276.235644	8001.217465	6483.17198	6007.477654	4523.729134	5850.952417	0.848597566	-0.236847554	0.11889592	0.805555556	0.438473872
Com_339_neg	4-ACETAMIDOBUTYRIC ACID	C6 H11 N O3	145.07346	1.048	Full match	Invalid mass	No results	465866.8276	887181.4608	1103939.335	1335638.526	1055847.945	1086028.95	1139610.468	974904.438	1001584.846	902426.3483	982298.232	1200964.372	0.956901843	-0.063557151	0.595484203	0.5	0.250677235
Com_33_neg	¦Á-Eleostearic acid	C18 H30 O2	278.22375	14.083	Not the top hit	Full match	No results	34653495.18	32071171.65	30611998.95	35168353.74	33616056.42	32737491.95	39255352.54	38867873.68	40300716.69	37249728.83	33181051.26	37447374.32	0.878730556	-0.186507233	0.00488837	0.916666667	0.359844889
Com_3407_neg	"(4E,6E,8E)-13-[(4E,6E,8E,12E,14E,16E,19Z)-10,18-Dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-3,12-dihydroxy-11-methyl-10-oxo-4,6,8-tetradecatrien-2-yl 6-deoxy-2,4-di-O-methyl-beta-D-galactopyranoside"	C47 H66 O13	838.45305	10.295	Full match	No results	No results	8479.469582	7320.663076	8052.644309	6076.802119	7537.188857	6422.215496	5928.31713	8735.021372	7468.38509	6253.949527	6062.681142	2912.963314	1.174717229	0.232313521	0.251431816	0.722222222	0.581140006
Com_3416_neg	Suberic acid	C8 H14 O4	174.08868	14.305	Full match	No results	No results	8518.655283	10114.94989	9040.959436	7457.170275	9248.934091	6760.247368	7748.527006	10192.23666	9175.146043	6936.994625	8348.236799	6782.677872	1.039791488	0.05629425	0.657462428	0.555555556	0.12205982
Com_3433_neg	2-(4-(1-Phenyldec-5-yn-1-yl)piperazin-1-yl)pyrimidine	C24 H32 N4	376.26372	14.361	Full match	No results	No results	5314.100294	8399.093116	7741.119975	7526.173421	3396.096754	2578.706572	4748.233092	4508.425976	3581.680768	6254.195898	3184.394299	7079.786956	1.190708421	0.251820171	0.612460986	0.638888889	0.365088344
Com_3443_neg	Cytosine	C4 H5 N3 O	111.04303	0.528	Full match	No results	No results	3028.94071	2966.872997	5365.573599	4940.427896	4675.668914	5822.600824	3530.23746	8032.077072	3718.012266	3443.197149	3921.816233	3397.032591	1.029095358	0.041376672	0.792243405	0.555555556	0.142581121
Com_3444_neg	"Methyl (2,2-dimethyl-1,3-dioxolan-4-yl)(hydroxy)acetate"	C8 H14 O5	190.08352	1.276	Full match	No results	No results	5781.055822	6094.058876	8372.088983	6516.338608	6224.463574	5881.381016	5928.335164	5394.249514	5699.95463	5902.730212	5489.167634	9596.398626	1.022587009	0.032223604	0.739353333	0.722222222	0.101789282
Com_3463_neg	dihydroxyphenylalanine	C9 H11 N O4	197.06824	14.382	Full match	No results	No results	4259.472701	4800.142756	4495.488294	6416.091932	4955.059938	3966.774844	4768.798576	9583.192956	5172.787401	6496.514473	4819.553576	4331.994853	0.821458516	-0.283740374	0.254090005	0.722222222	0.475056067
Com_3464_neg	"(2R,3R)-2-[(2S,4R,6E)-4,6-Dimethyl-6-octen-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoate"	C25 H38 O6	434.26817	15.143	Full match	No results	No results	6752.743772	5082.457824	7854.62891	2891.248274	6262.955984	3238.865656	3746.671991	6311.505437	5845.337979	3257.874534	3628.52811	6086.261267	1.111050741	0.151924705	0.717544359	0.555555556	0.222491115
Com_3467_neg	Hydroxy(oxo)phosphoniumolate	H2 O3 P	79.96624	0.522	Full match	No results	No results	3966.424239	4723.046054	4857.134199	5672.725491	3247.855747	5629.667381	4010.150722	3733.018789	5704.959628	3171.103435	4957.984417	3399.916612	1.124903024	0.169800634	0.364450301	0.611111111	0.339906539
Com_3475_neg	(.+/-.)-Phenylephrine	C9 H13 N O2	167.09418	0.578	Full match	No results	No results	6752.604849	5446.78048	7074.07293	8194.662319	7073.141062	9186.8829	8221.686061	4819.710061	6543.906214	6900.444396	5940.169814	6354.517862	1.127582638	0.17323317	0.268710111	0.722222222	0.335564805
Com_3488_neg	"1,3,5-Trimethoxybenzene"	C9 H12 O3	168.07837	4.662	Full match	No results	No results	5341.994556	6713.467662	4700.764354	8309.87943	5907.842988	9031.818343	5227.653641	6150.869603	4435.148566	4631.133359	4920.214616	6056.965663	1.273177578	0.348433655	0.097032795	0.777777778	0.627497226
Com_3494_neg	p-hydroxyphenylpyruvate	C9 H7 O4	179.0342	7.055	Full match	No results	No results	6219.790658	7548.762791	4538.110517	7676.856809	6213.302902	8976.770551	6142.08066	7782.670496	7353.962009	8998.157569	7290.815521	8307.820547	0.897507125	-0.156004702	0.296598502	0.638888889	0.368296813
Com_3504_neg	phthalazinol	C8 H6 N2 O	146.04754	5.251	Full match	No results	No results	4228.483913	4109.699367	5616.541576	4894.355696	3484.446368	4684.606054	5592.628501	4329.111659	5932.609275	7598.282114	3758.747995	4515.756028	0.851578073	-0.231789292	0.275344832	0.666666667	0.403913631
Com_3512_neg	10-Bromo-1-decanol	C10 H21 Br O	236.07857	8.605	Full match	No results	No results	6151.072561	5499.684565	6382.267977	7646.957218	6333.994793	7884.003312	6712.106817	4804.207069	6191.770598	5905.936954	7201.622094	6843.880178	1.059439326	0.083300967	0.491896294	0.416666667	0.165376261
Com_3513_neg	Ethyl 1H-imidazol-2-ylacetate	C7 H10 N2 O2	154.07376	13.802	Full match	No results	No results	6721.111323	5933.797816	5307.18022	7227.133291	5215.508803	4976.549611	5780.924391	6424.573741	5523.867843	5818.398512	5923.288409	5944.27377	0.999038676	-0.001387564	0.888012624	0.555555556	0.042513587
Com_3525_neg	tert-Butyl (3-aminopropyl)((tributylstannyl)methyl)carbamate	C21 H46 N2 O2 Sn	478.25828	14.732	Full match	No results	No results	5252.781067	3792.492119	5937.798137	6958.478963	5594.52658	7776.641235	6755.754587	6480.409795	5784.516884	6427.096486	5347.831322	6520.07694	0.946323701	-0.079594336	0.503287365	0.583333333	0.21725757
Com_3548_neg	"(3bR,6S,9aR)-2-[2-(1H-Imidazol-4-yl)ethyl]-3b,6,9a-trimethyl-3-oxo-2,3,3b,4,5,5a,6,7,8,9,9a,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]isoindole-6-carboxylic acid"	C25 H35 N3 O3	425.2698	14.316	Full match	No results	No results	6419.67018	6598.907233	6189.625709	7025.296518	6603.85821	4783.617099	6235.082496	5820.024854	6500.604106	7213.489883	5446.883424	5890.360045	1.013866328	0.019867455	0.879763373	0.611111111	0.037133067
Com_3566_neg	thioproperazine	C22 H30 N4 O2 S2	446.18049	8.189	Full match	No results	No results	4982.963644	7740.542568	3204.96393	8263.386432	8611.20277	5385.040254	7284.770833	6499.644026	6089.197536	5589.514726	6615.841717	4747.667475	1.036969526	0.052373497	0.949595367	0.555555556	0.031041163
Com_3567_neg	cyclo(L-Tyr-L-Pro-L-Phe-trans-4-hydroxy-L-Pro	C28 H32 N4 O6	520.23463	14.162	Full match	No results	No results	2001.605807	1731.52445	3006.323989	1917.436877	1822.963723	1990.756525	8859.739267	2365.322899	1681.44905	2707.470574	1577.854256	3239.641339	0.610362684	-0.712261333	0.281519047	0.611111111	0.936402403
Com_3571_neg	"(2S,8S,15R,22R,25S,26R)-8-Benzyl-22-[(2S)-2-butanyl]-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1~11,14~.1~18,21~.0~2,6~]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone"	C33 H39 N7 O5 S2	677.24546	15.307	Full match	No results	No results	5422.866763	3546.354709	4918.602428	7409.952233	6699.30581	5191.198461	7487.766602	6006.994432	5496.113251	4850.708476	6830.620201	6602.077993	0.890380164	-0.167506642	0.312795258	0.666666667	0.375208154
Com_3596_neg	Gusperimus	C17 H37 N7 O3	387.29738	13.987	Full match	No results	No results	3948.679812	647.4442094	2230.635273	2360.720458	1867.41563	892.4302168	1638.952362	662.2493889	783.3876904	781.3614131	1402.949168	1171.64986	1.855016391	0.891431935	0.14625154	0.75	1.433469341
Com_35_neg	Glutaric anhydride	C5 H6 O3	114.0315	1.055	Full match	Invalid mass	No results	24347899.34	16515525.53	24552788.01	33827220.41	22909998.47	22840154.32	24736891.88	25958850.13	23656072.42	23827772.25	21930478.94	22674280.62	1.015472563	0.022151261	0.961178296	0.5	0.023308276
Com_3603_neg	Hippuric acid	C9 H9 N O3	179.05785	0.529	Full match	No results	No results	3011.150768	5495.768612	6183.814663	4877.813193	5037.556517	5188.85005	4402.609322	6280.32067	3895.932271	3060.228285	4504.655387	4439.679223	1.120809438	0.164541009	0.43244955	0.694444444	0.318905489
Com_3616_neg	"(3S,4R)-2-(Allyloxy)-6-({[(3S,4R)-6-({[(2R,5S)-5-({(2S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxytetrahydro-2-furanyl}oxy)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3,4,5-triol"	C26 H44 O21	692.23845	15.523	Full match	No results	No results	3606.346477	5652.284035	4068.405875	6002.260045	5084.447283	4847.898451	6802.850976	4775.734148	6118.963435	4015.100276	6093.841042	4657.172158	0.90136603	-0.149815015	0.394798138	0.638888889	0.287986445
Com_3617_neg	3-Hydroxyvalproic acid	C8 H16 O3	160.10971	3.959	Full match	No results	No results	5287.361777	3857.074211	4278.410515	3621.889119	3935.882338	4303.615437	8446.211002	4068.982237	5248.093512	3459.491959	4016.961823	4069.990311	0.862656622	-0.213141682	0.474254519	0.444444444	0.337494948
Com_3619_neg	4-Methoxyaniline	C7 H9 N O	123.06806	1.671	Full match	No results	No results	5287.273846	6380.388249	4227.666889	4257.974819	5116.815006	5136.306559	4835.134421	6918.097159	6653.353541	5372.319876	5861.242133	5588.964656	0.863105081	-0.212391881	0.103041911	0.805555556	0.421018421
Com_361_neg	Pentadecanoic acid	C15 H30 O2	242.22385	14.347	Full match	Full match	No results	1329817.737	1334620.528	1381401.846	1416449.974	1378781.472	1024347.289	1328445.554	1274312.685	1362143.938	1311329.213	1042513.716	1330462.399	1.028265849	0.040213308	0.690895138	0.75	0.07872655
Com_3620_neg	N-Methylanthranilamide	C8 H10 N2 O	150.07872	0.589	Full match	No results	No results	4269.448583	3376.628952	5180.147294	5664.867138	4080.957512	4616.204647	6634.738463	4168.096129	6083.852665	4574.588074	4713.261276	4320.664036	0.89155846	-0.165598695	0.322813826	0.666666667	0.321049394
Com_3632_neg	"N-(4-Pyridinyl)-N'-(1,2,3,4-tetrahydro-9-acridinyl)-1,7-heptanediamine"	C25 H32 N4	388.26335	13.983	Full match	No results	No results	3254.598742	3947.330157	3893.022019	2472.759844	3989.779057	2815.016277	4595.101435	4979.692458	3024.509976	2179.105616	4603.349965	6160.643544	0.797595516	-0.326270796	0.318067396	0.722222222	0.534787183
Com_3638_neg	(-)-Shikimic acid	C7 H10 O5	174.05241	15.563	Full match	No results	No results	5941.639703	5780.244714	4335.00553	5730.806691	7216.510249	4191.984486	6092.071315	5361.375637	5933.006312	5708.822782	4988.604079	5784.725966	0.980146372	-0.028930883	0.705454168	0.472222222	0.101125918
Com_3645_neg	"(1S,4aS,5R,7S)-4a-[(2xi)-alpha-D-lyxo-Hexopyranosyloxy]-1-(D-threo-hexopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate"	C30 H40 O16	656.22932	15.646	Full match	No results	No results	6446.734984	2497.708915	3918.75247	3213.989013	4728.888812	2258.09244	7461.555573	2632.59052	4178.154569	2385.513758	2753.27003	5915.202848	0.910680921	-0.134982436	0.803126417	0.444444444	0.276800947
Com_365_neg	1-(sn-glycero-3-phospho)-1D-myo-inositol	C9 H19 O11 P	334.06547	0.965	Full match	No results	No results	1157465.159	1446981.11	1309005.16	1516348.666	1219978.604	1129005.965	1133269.641	1247111.448	1330718.491	1137024.943	1158218.862	1176368.832	1.082987099	0.115016057	0.212967513	0.638888889	0.21106693
Com_3660_neg	frajunolide E	C28 H38 O11	550.24033	14.554	Full match	No results	No results	5026.62708	5548.508148	8174.040827	6109.249638	2933.413115	4347.969408	5508.127004	4931.253793	4781.431342	6177.820252	5515.377662	3847.955237	1.044790471	0.063213645	0.965107123	0.555555556	0.110918866
Com_3663_neg	2-Benzimidazolinone	C7 H6 N2 O	134.04774	2.768	Full match	No results	No results	4155.860045	5952.139619	4434.284459	4123.743249	4242.663302	6185.363728	5294.629775	5571.104911	7611.339496	7935.14124	5081.766204	4177.721647	0.815605977	-0.294055747	0.161140477	0.722222222	0.546557207
Com_3689_neg	3-Indolecarboxylic acid	C9 H7 N O2	161.04734	9.492	Full match	No results	No results	2823.753185	3635.165067	2537.250722	3764.340649	2452.362084	3397.334578	4222.521685	4064.795029	2356.400564	2701.650308	3145.386782	1860.571324	1.014106915	0.020209761	0.793195327	0.527777778	0.16046419
Com_368_neg	(+)-Lacosamide	C13 H18 N2 O3	250.13093	5.991	Full match	No results	No results	1065179.043	1085623.989	1080210.339	1248388.825	1062914.484	1118393.844	1171436.73	1182422.63	1251606.189	1228075.101	1271773.412	1216591	0.909696379	-0.136542984	0.010142759	0.888888889	0.26867199
Com_3712_neg	"(3beta,5alpha,6beta,11alpha,22E)-5,6,11-Trihydroxycholest-22-en-3-yl acetate"	C29 H48 O5	476.35159	14.592	Full match	No results	No results	4551.951336	3636.808587	3499.745189	3220.243836	4841.873635	4557.44691	6461.679008	3362.627794	3589.23171	3622.35956	3581.089179	4160.664636	0.981048148	-0.027604152	0.976345537	0.555555556	0.075590823
Com_371_neg	2-Pyrrolidone	C4 H7 N O	85.05244	1.039	Full match	No results	No results	904332.3466	661934.5059	673952.5512	1058632.909	605776.8641	815943.0259	916186.5664	778407.9036	773611.4402	761729.6195	821879.1873	947841.8196	0.944179299	-0.082867243	0.468572635	0.638888889	0.206105806
Com_3721_neg	3-Phenylpropanoic acid	C9 H10 O2	150.06763	1.709	Full match	No results	No results	7195.233349	4310.882446	6231.412923	6369.612892	6207.169677	4962.35202	7660.416246	4695.342762	5442.87509	6772.079657	3841.005839	5108.563067	1.052397549	0.073679793	0.634216163	0.555555556	0.194248407
Com_3726_neg	4-Nitrophenylalanine	C9 H10 N2 O4	210.06396	2.626	Full match	No results	No results	5660.574976	3622.289613	4242.335463	4636.429843	3185.812755	4830.236758	5173.307449	3658.214404	6993.502458	4977.236442	4961.454033	6242.925911	0.817882753	-0.290034053	0.141629037	0.805555556	0.556171308
Com_3736_neg	(+)-a(S)-butyr-amido-r-butyrolactone	C8 H13 N O3	171.08902	7.876	Full match	No results	No results	6344.274211	6160.478988	7154.531566	5393.783722	5430.406327	6631.458134	5826.409995	6488.191337	5740.44541	7602.828711	6154.219036	5829.430501	0.986010343	-0.020325315	0.824841431	0.5	0.04033762
Com_3743_neg	4-O-beta-D-Xylopyranosyl-D-xylopyranose	C10 H18 O9	282.09401	3.456	Full match	No results	No results	5451.174913	5707.736416	6303.346133	7018.279042	5985.748419	4245.945587	4872.042223	4289.631657	4941.004892	4879.286988	6344.18224	5106.901378	1.140609673	0.189805173	0.176472409	0.722222222	0.357444102
Com_3753_neg	stylissatin A	C49 H63 N7 O8	877.47395	8.815	Full match	No results	No results	3482.734505	4744.262233	3198.282791	3159.155853	2268.169007	4760.733148	2954.102095	2965.11903	3045.360663	2813.873357	4479.971814	2467.33445	1.154203403	0.206897489	0.382203422	0.75	0.362395669
Com_3756_neg	5-hydroxymethyluracil	C5 H6 N2 O3	142.0375	16.008	Full match	No results	No results	2918.784305	3011.237886	5060.847557	3335.297423	4943.282796	5871.423095	4981.374235	4807.468161	4366.868385	6136.429928	5559.172557	5311.94128	0.806747351	-0.309811159	0.108908308	0.722222222	0.694884108
Com_375_neg	phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid	C6 H15 N O7 P2	275.03141	0.928	Full match	No results	No results	21986.09595	21781.9043	22211.15182	23567.36329	21739.33219	21794.15172	21293.54042	21026.22879	21475.99278	21599.08289	20171.00358	21811.37425	1.044770772	0.063186442	0.02810768	0.916666667	0.122504317
Com_376_neg	Dithizone	C13 H12 N4 S	256.07857	1.059	Full match	No results	No results	808266.8551	741529.6975	911662.8503	861431.1926	802907.4407	789216.6144	841120.2212	785612.534	166231.1057	694858.2792	783395.2285	780358.2945	1.2131119	0.278712634	0.28584752	0.805555556	0.880287879
Com_3786_neg	Methylphosphonic acid	C H5 O3 P	95.99743	8.44	Full match	No results	No results	6112.47395	5618.435348	5829.298516	6729.048115	4068.146456	3972.596288	5393.838864	6086.594471	5139.890768	6305.723299	4722.84689	3777.910516	1.028739602	0.040877849	0.850573246	0.583333333	0.109012595
Com_3797_neg	acetol	C3 H6 O2	74.03646	1.858	Full match	No results	No results	4736.757498	5275.290555	3825.60074	7728.05092	4340.991709	2842.824696	4665.572556	4593.419592	4101.124713	5716.685364	5319.834537	3747.413569	1.021513101	0.030707706	0.919926779	0.527777778	0.084081484
Com_3806_neg	Cipemastat	C22 H36 N4 O5	436.26663	14.246	Full match	No results	No results	3534.89425	4046.733064	3078.336071	5229.949711	5556.730406	3618.607125	4497.214664	3636.749751	2998.412846	5060.641892	4122.284111	3766.748209	1.040827051	0.057730364	0.805047231	0.5	0.085861739
Com_3808_neg	Tentoxin	C22 H30 N4 O4	414.22573	11.437	Full match	No results	No results	5964.085049	4607.406307	5806.342882	4139.883973	5613.20204	5503.98156	4362.011686	6823.725127	6370.221634	6165.84929	4964.085491	6258.262102	0.905298798	-0.143534056	0.323687515	0.75	0.276097532
Com_382_neg	2-[p-Chlorophenyl]pyrolidine	C10 H12 Cl N	181.06634	1.132	Full match	No results	No results	1175640.27	1183973.312	1283595.988	909879.6358	1241673.825	1074196.839	1104091.031	1122853.12	1322355.758	1236764.254	1232904.406	1203935.104	0.95099702	-0.072487274	0.374064903	0.611111111	0.153291508
Com_383_neg	Hendecanoic Acid	C17 H32 O2	268.23926	14.516	Full match	Invalid mass	No results	1122055.437	976600.0261	895203.9269	889641.4557	1006131.784	982727.8345	833050.1295	854194.7789	1298597.86	805462.4959	973328.4229	1143389.42	0.993963693	-0.008734941	0.939191363	0.611111111	0.058980295
Com_3862_neg	Mimosine	C8 H10 N2 O4	198.06361	1.79	Full match	No results	No results	6322.143221	5233.49385	3684.328409	5605.28091	3464.556826	3595.154233	4876.41655	6285.636986	3398.886575	5664.124529	4671.999424	4028.531704	0.964715046	-0.051825228	0.759347983	0.527777778	0.155673311
Com_3865_neg	2-(alpha-D-mannosyl)-D-glyceric acid	C9 H16 O9	268.07856	5.771	Full match	No results	No results	3272.942659	4740.837842	4804.24398	5223.119451	6059.668737	4220.869404	5076.779396	4579.36589	5594.663784	5031.933985	4022.003747	5661.557391	0.945117619	-0.081434212	0.520377937	0.583333333	0.192719838
Com_3871_neg	"2-[Cyclohexyl(3,5-diiodo-4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"	C20 H29 B I2 O3	582.02803	12.946	Full match	No results	No results	1282.111275	2888.639187	2826.723692	3265.729583	2083.241553	3069.378325	3129.825608	2376.677255	2962.34177	1721.422587	3862.875702	1980.117434	0.961490257	-0.056655857	0.809321084	0.472222222	0.133503355
Com_3898_neg	"(Z)-2-[(1S,2S,4S)-1-Formyl-2-hydroxy-4-(hydroxymethyl)cyclohexyl]vinyl beta-L-glycero-hexopyranoside"	C16 H26 O9	362.15674	6.538	Full match	No results	No results	5587.644124	4167.88694	6242.121239	4043.274431	4540.665126	4996.316129	4725.12539	3511.356458	6008.621889	4538.062864	3924.308128	2860.161785	1.156849518	0.210201213	0.234734532	0.722222222	0.451942787
Com_38_neg	"(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid"	C18 H34 O5	330.23981	10.825	Partial match	Full match	No results	39546182.5	38187915.92	39925127.92	39833272.42	41623802	42648799.78	41057616.57	41112429.29	41058689.47	41032977.21	40913962.1	41293662.57	0.980913501	-0.027802172	0.270379801	0.666666667	0.056929118
Com_3901_neg	dimethyl itaconate	C7 H10 O4	158.05751	15.802	Full match	No results	No results	4789.794213	3453.291007	4262.403065	5598.064269	3072.644132	3129.294095	4503.961886	3972.193215	3514.573844	4023.270691	5704.13884	5227.345169	0.902024662	-0.148761216	0.381759895	0.666666667	0.331086346
Com_3918_neg	Paraldehyde	C6 H12 O3	132.07837	14.538	Full match	No results	No results	4460.89191	3747.720741	3703.298063	3888.886259	5834.744097	4671.384387	4249.909774	4026.628246	3675.123874	3772.193207	3625.399062	4368.983877	1.109143327	0.149445807	0.273294469	0.694444444	0.261157828
Com_3919_neg	IN00107	C21 H26 O12	470.1417	5.946	Full match	No results	No results	3984.338168	4265.066391	4844.798419	4672.828825	5322.692555	5644.253507	4320.490067	3528.313469	5794.011042	6042.596402	4666.154047	5470.196096	0.963523842	-0.053607728	0.789293045	0.583333333	0.133903869
Com_3929_neg	Undecylic acid	C11 H22 O2	186.16129	14.204	Full match	No results	No results	4333.94034	2906.088884	3320.405436	3984.214005	4687.664753	5014.923142	3273.235317	4619.54037	2980.215512	4632.856866	4044.712507	2867.480821	1.081594781	0.113160095	0.528961861	0.638888889	0.22918759
Com_3932_neg	5-hydroxyvaleric acid	C5 H10 O3	118.06274	15.897	Full match	No results	No results	2821.25626	3416.789778	3957.021029	3641.665594	3403.635438	3604.170288	3635.709531	4577.836625	3548.571385	4419.65164	3924.93672	5568.231344	0.811863265	-0.300691327	0.039268843	0.833333333	0.565537482
Com_3941_neg	"N,3,5-Trimethoxy-N-methylbenzamide"	C11 H15 N O4	225.09944	6.974	Full match	No results	No results	2060.770262	1997.234638	2807.414884	1937.271366	2199.988849	1802.076868	1836.997299	2571.98424	2609.425061	1926.859541	2953.722672	2984.173504	0.860351893	-0.217001238	0.211045753	0.666666667	0.400775344
Com_394_neg	N-Acetyl-L-glutamic acid	C7 H11 N O5	189.06327	1.078	Full match	No results	No results	935368.7886	992869.8815	876290.169	1244609.413	1035789.788	904065.922	863934.7847	806532.308	960713.89	1025945.369	847763.7582	1004114.181	1.087128208	0.120522091	0.250101027	0.694444444	0.229632586
Com_3957_neg	"2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl beta-D-glucopyranoside"	C21 H36 O10	448.23015	8.187	Full match	No results	No results	3756.408261	4182.498615	4503.597018	3566.622827	3985.918405	4675.609451	5354.930623	3694.852877	4612.929976	4283.402144	4752.949712	3525.752312	0.940736935	-0.088136746	0.494149954	0.611111111	0.159133651
Com_3966_neg	Chloromethiuron	C10 H13 Cl N2 S	228.04773	4.028	Full match	No results	No results	3167.674452	4499.645815	3299.153325	5479.819413	3447.166868	4585.68665	5035.453444	2820.320189	4104.930339	5544.65243	3571.226439	3779.364051	0.984840635	-0.022037805	0.933958432	0.444444444	0.043768797
Com_3992_neg	adrenaline	C9 H13 N O3	183.08913	6.174	Full match	No results	No results	4803.810055	3189.300479	3428.954131	4755.359792	3818.132977	2953.603627	3866.337926	3732.455676	2468.572245	4814.351498	4159.033864	3448.359509	1.020456582	0.029214801	0.859137656	0.555555556	0.096895674
Com_39_neg	Aceturic acid	C4 H7 N O3	117.04218	1.015	Full match	No results	No results	24590532.52	24532960.76	22472928.7	26839489.68	23148983.24	22651381.07	24526496.11	25107003.13	25017127.89	24308451.02	22876684.34	23160488.06	0.994758661	-0.00758154	0.842469867	0.583333333	0.020261224
Com_3_neg	"¦Á,¦Á-Trehalose"	C12 H22 O11	342.11548	1.102	Not the top hit	Full match	Partial match	512485567	524095224.4	519260684.5	588920525.4	562705500.7	510039557	560469500.4	602448402.6	564190759.8	568263747.6	537346534.9	508092685.8	0.963091432	-0.054255326	0.286911241	0.666666667	0.105797755
Com_4008_neg	Tricyanic acid	C3 H3 N3 O3	129.0175	9.172	Full match	No results	No results	2881.60398	3049.447512	4002.045873	3556.434337	4651.958614	2908.796706	3409.053101	2712.449724	3384.046718	3575.806526	2367.837135	3512.079907	1.110172661	0.150784071	0.365913116	0.361111111	0.279429102
Com_4020_neg	Indole-3-acetic acid	C10 H9 N O2	175.06282	7.997	Full match	No results	No results	2969.079481	2765.274563	2081.301288	3269.443608	3550.396341	2164.288906	2086.024778	2648.242778	3242.737513	2946.025521	2658.554665	2910.12716	1.018680399	0.026701491	0.939997829	0.583333333	0.076570163
Com_4021_neg	gitogenin	C27 H44 O4	432.32429	14.859	Full match	No results	No results	2333.004108	1425.948539	1347.206333	2558.600882	1983.283537	2636.706596	4278.097657	2633.729186	2829.237336	1858.17557	1647.669685	1524.719156	0.831644928	-0.265960396	0.468154543	0.638888889	0.433911149
Com_4029_neg	DEHYDROASCORBIC ACID	C6 H6 O6	174.01614	13.061	Full match	No results	No results	3257.444925	3450.271481	3496.213631	2837.416594	3996.265511	3823.432182	3430.216666	2675.733913	3043.579472	3118.42878	3738.956885	2740.097387	1.112766296	0.154150628	0.166667797	0.777777778	0.301771757
Com_4043_neg	moniliformin	C4 H2 O3	98.00008	4.434	Full match	No results	No results	2336.639307	2633.69118	2351.870681	2158.880887	2452.120297	1644.178288	2922.511574	3446.31945	2506.221794	4941.492772	2279.857595	3560.665517	0.690712377	-0.53384302	0.029849214	0.861111111	0.972916651
Com_4044_neg	Dimethyl (2-oxopropyl)malonate	C8 H12 O5	188.06778	13.295	Full match	No results	No results	2474.165717	2871.857163	3349.397125	2890.859455	2768.054559	2893.044664	4074.345578	3502.840835	3489.484234	3443.316326	2259.406931	4143.348466	0.824730606	-0.278005148	0.112156733	0.833333333	0.499487449
Com_4050_neg	Propylparaben	C10 H12 O3	180.07822	9.45	Full match	No results	No results	2439.219097	1831.524407	3362.057556	3063.640651	2577.568287	2393.03459	2907.873301	4093.50033	3179.646954	2290.635337	2310.988356	3233.004561	0.869635323	-0.201517554	0.298018609	0.611111111	0.386374659
Com_4052_neg	"(1S,2R,4aR,5R,8R,8aR)-2-Acetoxy-8a-hydroxy-5-isopropenyl-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a,5,9b-hexahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate"	C29 H37 Cl N2 O7	560.23083	13.705	Full match	No results	No results	3821.268926	2753.079663	3937.510982	2502.720015	2553.113279	2074.066452	2799.836986	2968.59974	3113.103753	1878.401772	2704.984802	2955.822457	1.074357739	0.103474461	0.663447955	0.527777778	0.194050354
Com_405_neg	Narcissoside Ë®ÏÉÜÕ	C28 H32 O16	624.16919	9.723	Partial match	No results	Full match	1023697.911	1114431.501	1173850.713	1257993.51	1128056.094	1269092.044	1247338.922	1210280.241	1110536.091	1221306.109	1204661.318	1229760.922	0.964456538	-0.052211868	0.335170851	0.583333333	0.107306157
Com_4070_neg	Maleamic acid	C4 H5 N O3	115.02646	3.331	Full match	No results	No results	3409.830024	3618.644755	3551.26215	2960.847211	2480.713902	4302.78516	2636.551185	3023.188956	3261.749237	2773.430146	3076.608531	3561.054064	1.108631783	0.148780274	0.322960931	0.666666667	0.26836864
Com_4071_neg	N-Acetyl-L-phenylalanine	C11 H13 N O3	207.08907	8.482	Full match	No results	No results	2764.018742	3798.025093	2329.603075	4693.446007	4305.251375	4383.299856	3309.259449	4067.660588	3380.073231	3098.851038	2655.293749	3252.485628	1.127002037	0.172490123	0.479894625	0.666666667	0.282447105
Com_4072_neg	bendiocarb	C11 H13 N O4	223.08375	4.681	Full match	No results	No results	2102.827132	3290.546531	2561.191376	3358.154601	3017.574889	2687.999134	2673.696409	4504.552282	2553.374183	2123.841147	2803.669591	3403.068784	0.942204793	-0.085887424	0.74851536	0.472222222	0.11963318
Com_4074_neg	medorinone	C9 H8 N2 O	160.06323	4.73	Full match	No results	No results	3938.856288	3429.202552	3174.102572	3398.856649	3857.222385	3703.930663	3471.647602	3170.427108	2643.455684	3553.861873	2749.212407	2959.673102	1.159254318	0.213197101	0.03349629	0.833333333	0.423090914
Com_4084_neg	2H-Pyran	C5 H6 O	82.04153	13.976	Full match	No results	No results	2521.852083	2524.17075	3682.446466	2643.528775	3581.947728	3055.844981	3025.687277	3442.037541	2432.172019	3051.097501	2994.624558	3051.614647	1.000697732	0.001006263	0.938008257	0.444444444	0.022546943
Com_408_neg	"6-[(4-Hydroxy-3-methoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol"	C30 H28 N2 O4	480.20615	1.101	Full match	No results	No results	1278782.468	959332.9853	1077172.599	1437874.704	1334632.496	1257655.398	1052212.168	818676.3567	879988.721	1084666.272	1029888.467	846607.2123	1.285959426	0.362845124	0.010766017	0.888888889	0.696807137
Com_4091_neg	"(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)dimethanol"	C7 H14 O4	162.08883	4.002	Full match	No results	No results	2031.910513	2779.513473	2549.179157	2446.036918	4326.771087	2807.308945	3357.333311	4106.455335	2093.741724	2702.523285	2105.638631	2979.526388	0.976679534	-0.034042829	0.883364483	0.555555556	0.064272253
Com_4098_neg	"2,4-DB"	C10 H10 Cl2 O3	248.00084	7.172	Full match	No results	No results	1783.560201	2903.612403	3491.017538	2696.312005	2815.795235	1705.923822	2751.272842	2695.77117	3211.778087	3423.596766	2205.688016	3512.949423	0.864904921	-0.209386548	0.263319538	0.638888889	0.463302039
Com_409_neg	Allantoin	C4 H6 N4 O3	158.04361	1.057	Full match	No results	No results	980647.3854	851174.1333	1003062.199	1102693.082	875403.1268	864393.5807	968793.5198	1054200.883	819568.1577	999780.3677	1001173.769	1005461.149	0.970660799	-0.042960867	0.585812846	0.583333333	0.093708908
Com_40_neg	4-Amino-5-{[(dihydroxyboryl)methyl](methyl)amino}-5-thioxopentanoic acid	C7 H15 B N2 O4 S	234.08437	1.016	Full match	Invalid mass	No results	23048186.79	22792700.16	20742854.08	24812034.05	21466211.92	20692439.4	22765762.36	23162190.03	23150864.07	22601971.58	21439730	21644791.23	0.991014877	-0.01302138	0.748481012	0.583333333	0.031878179
Com_4106_neg	"3,4-Dihydroxymandelic acid"	C8 H8 O5	184.0365	2.195	Full match	No results	No results	2929.76071	1829.421854	4430.729599	2772.545141	2569.154615	2952.053143	2482.471383	3310.647612	1894.690315	2847.634747	2961.340562	2779.181536	1.074201365	0.10326446	0.718117252	0.5	0.152803269
Com_4117_neg	Terminalin	C28 H10 O16	601.99635	12.855	Full match	No results	No results	1410.690926	1361.202133	985.5590026	1554.455658	961.6278007	1162.224868	3164.615372	1133.884092	985.7017122	2758.503194	3175.660498	1146.893274	0.601342916	-0.733740172	0.154629101	0.666666667	1.126931115
Com_4118_neg	3-deoxy-D-manno-2-octulosonic acid	C8 H14 O8	238.06815	15.664	Full match	No results	No results	2932.736295	2929.703584	3326.434539	2880.351335	3230.407985	2888.601649	2641.181849	3229.343032	3034.376669	2652.164932	2391.028593	3023.836131	1.071665632	0.099854844	0.206159781	0.666666667	0.204388746
Com_4127_neg	amphidinolide Y	C26 H42 O6	450.2993	13.423	Full match	No results	No results	1615.312767	2848.773998	3829.694868	2433.898552	3242.322353	2417.398369	2703.237511	2607.339951	3424.503811	3065.047598	3905.059997	2595.944949	0.89543091	-0.159345975	0.365194631	0.666666667	0.374917543
Com_4131_neg	oxazolidinone	C3 H5 N O2	87.0317	2.616	Full match	No results	No results	2992.139935	1991.932792	2627.308118	2561.618384	3210.858841	2266.967293	2632.180169	2818.38362	2639.958622	2198.691295	3082.260786	3610.027847	0.92163962	-0.117725357	0.423388556	0.666666667	0.231557591
Com_4134_neg	5-Methoxybenzimidazole	C8 H8 N2 O	148.06318	5.932	Full match	No results	No results	1983.330625	1930.17995	2543.796893	2445.877467	1913.973337	2050.771891	2100.562142	2958.868997	2320.548569	3617.58133	2469.276221	2273.657249	0.817504822	-0.290700854	0.084083041	0.805555556	0.533342342
Com_4136_neg	Benalfocin	C11 H14 Cl N	195.08155	5.479	Full match	No results	No results	1600.385069	2396.83032	1598.02091	1770.050157	1552.368012	2099.054497	1620.308568	2245.342887	2526.644325	1423.769056	2544.274644	2392.45067	0.863866561	-0.211119615	0.305236873	0.694444444	0.385635018
Com_4139_neg	"4-Amino-3-[(1-carboxyvinyl)oxy]-1,5-cyclohexadiene-1-carboxylic acid"	C10 H11 N O5	225.06303	6.958	Full match	No results	No results	1653.268585	2119.564271	1724.310679	2214.329417	2496.930416	2872.538976	2631.771051	3040.693465	2302.673577	2323.414203	1849.453738	2843.053418	0.872582914	-0.19663587	0.238655311	0.722222222	0.40337804
Com_413_neg	Glycerophosphoglycerol	C6 H15 O8 P	246.04958	0.999	Full match	No results	No results	1123358.737	1044088.919	1148340.386	1616949.198	1132028	1026511.745	1041881.317	1160434.89	949591.7178	966105.7634	970895.5925	1073636.159	1.150705833	0.20251907	0.123964451	0.777777778	0.366248683
Com_4143_neg	Vanillyl alcohol	C8 H10 O3	154.06253	13.463	Full match	No results	No results	2263.12586	3786.01862	3746.948191	3613.608301	3086.851779	3386.6019	2169.343739	2656.249885	3558.800946	3274.100439	2812.174095	2937.090195	1.142200688	0.191816159	0.248295553	0.777777778	0.38115348
Com_4144_neg	n-Propyl GalIate	C10 H12 O5	212.06808	10.241	Full match	No results	No results	2064.196625	3216.717963	2283.97839	3089.034113	2885.040192	2077.664002	2261.467173	2486.509533	2651.044572	2815.456218	1931.259186	2520.110417	1.064829817	0.090622875	0.605437966	0.611111111	0.153694583
Com_4156_neg	2-Oxoglutarate dianion	C5 H4 O5	144.00563	7.912	Not the top hit	No results	No results	1631.277214	2143.974742	1606.370503	2550.417545	1770.966087	2498.480562	1674.700649	2641.736517	1598.716128	1922.214722	2377.13239	1639.410392	1.029321619	0.041693833	0.810299078	0.527777778	0.096104323
Com_415_neg	N-[3-(4-Benzyl-1-piperidyl)-3-oxo-propyl]-4-butyl-N-(2-furylmethyl)benzamide	C31 H38 N2 O3	486.28867	14.362	Full match	No results	No results	872565.0214	535189.2423	744099.106	782744.5716	851849.0846	931711.8776	1129519.792	993768.7394	964759.0038	626103.219	560243.0522	1406740.891	0.83049587	-0.267955101	0.387433242	0.722222222	0.423130766
Com_416_neg	4-Methylene-L-glutamic acid	C6 H9 N O4	159.05259	0.98	Full match	No results	No results	711786.3223	705637.6732	754489.999	698453.9703	639552.9044	698901.8836	710724.4297	557378.5713	858461.2472	651110.5931	622831.0376	712000.3443	1.023420397	0.033398892	0.642214192	0.555555556	0.087366739
Com_4170_neg	DL-Carbidopa	C10 H14 N2 O4	226.09465	4.947	Full match	No results	No results	1835.010488	1808.123892	1704.740322	2807.796276	2115.497868	2788.783147	2798.787663	1802.949683	3765.717011	1714.806556	1616.627202	1505.712626	0.98904558	-0.015891087	0.877407215	0.638888889	0.083545783
Com_4189_neg	"2,3-dinor-8-epi-prostaglandin F2alpha"	C18 H30 O5	326.20844	11.627	Full match	No results	No results	1930.361158	1786.4995	2121.73003	2898.502871	2718.6315	3348.004438	3202.934998	1916.148919	2442.934376	2043.448303	2304.547676	2879.912347	1.000933262	0.001345785	0.948201903	0.5	0.041275683
Com_4192_neg	Homoserine	C4 H9 N O3	119.05791	11.518	Full match	No results	No results	2178.1353	2140.06072	1775.787368	3623.152031	2403.21938	1810.378838	1740.582089	1533.79391	2677.538872	3483.56466	2446.744406	2128.036216	0.994323695	-0.008212508	0.994893403	0.472222222	0.093847958
Com_4195_neg	metharbital	C9 H14 N2 O3	198.09988	3.197	Full match	No results	No results	1646.936931	1440.554211	1773.460329	2041.405675	1584.68368	1776.454235	3454.896908	2137.281923	2167.309301	2533.165652	2010.099514	2948.401468	0.672965111	-0.571396383	0.004982916	0.972222222	1.073344689
Com_41_neg	N-Glycosyl-L-asparagine	C10 H18 N2 O8	294.10544	1.014	Full match	No results	No results	23003397.26	22833746.24	20838809.46	24896224.34	21491610.24	20780818.76	22739879	23165021.43	23109602.72	22593305.82	21470916.49	21640119.04	0.993510647	-0.009392667	0.804099274	0.583333333	0.025126574
Com_4208_neg	"2-Methyl-2-propanyl 2-(1,1,1-trifluoro-2-hydroxy-4-penten-2-yl)-1H-pyrrole-1-carboxylate"	C14 H18 F3 N O3	305.12357	8.669	Full match	No results	No results	1934.471558	2501.302922	1696.559074	1474.631654	2376.757026	2141.386377	1858.482399	2741.329486	2312.952586	2764.970296	2161.616425	2653.546801	0.83662416	-0.257348434	0.11040612	0.777777778	0.524742919
Com_4234_neg	4-methylquinolin-2-ol	C10 H9 N O	159.06793	8.382	Full match	No results	No results	2579.322819	1243.758621	1641.037109	1335.505876	1431.670774	1165.735806	1926.42731	1334.848172	1121.045602	1619.603814	1428.953314	1489.019936	1.053490841	0.075177772	0.846819153	0.5	0.166659276
Com_4242_neg	5-Methylcytosine	C5 H7 N3 O	125.05851	6.308	Full match	No results	No results	1465.21677	1608.807012	1346.321931	1707.304167	1438.30799	1405.266856	1961.403686	1403.366273	1885.973672	1260.154322	1300.797121	1819.697408	0.931456666	-0.102439443	0.540103271	0.527777778	0.164054036
Com_4243_neg	6-Deoxyerythronolide B	C21 H38 O6	386.26639	12.968	Full match	No results	No results	2232.949322	2492.01661	1351.946247	2152.440785	1494.802592	2255.332655	1525.239197	1209.400957	1641.556538	2002.334885	1261.291655	1555.950316	1.302716748	0.38152343	0.075960253	0.777777778	0.714096232
Com_4255_neg	dysoline	C16 H19 N O5	305.12553	8.67	Full match	No results	No results	1556.51766	1049.543246	1525.312391	793.1621019	1206.579215	1378.29666	746.9449089	1766.469516	832.1209185	934.7951551	708.2633202	761.5909763	1.305942599	0.385091486	0.122154871	0.777777778	0.829864371
Com_4259_neg	Malondialdehyde	C3 H4 O2	72.02088	13.92	Full match	No results	No results	1986.015049	1196.583945	1648.036508	1462.151361	881.3115267	872.7456892	1240.65748	1316.223004	1097.183834	1867.009969	1474.002583	1024.773548	1.003365856	0.00484775	0.891745914	0.472222222	0.136520217
Com_4266_neg	Dehydroglycine	C2 H3 N O2	73.01615	0.737	Full match	No results	No results	1071.441473	621.498453	1569.897052	1770.983102	1580.781336	887.843422	607.1833136	1092.395651	663.1239633	811.6518657	831.9712899	899.136906	1.529406063	0.612971498	0.080328106	0.777777778	1.060517806
Com_434_neg	Nonanoic acid	C9 H18 O2	158.13034	11.454	Full match	Full match	No results	157018.8584	798628.2065	828483.3854	969628.5452	851480.8976	837619.7782	875048.041	914150.7292	868531.2307	880479.2586	807738.8505	842946.7465	0.856224648	-0.223938728	0.349830435	0.722222222	0.829143509
Com_437_neg	"3-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-buten-1-ylidene)cyclohexyl ¦Â-D-glucopyranoside"	C19 H30 O8	386.19315	8.054	Partial match	Full match	No results	843608.6507	824612.4608	851246.3362	939144.0351	968100.1265	1124142.19	1009028.1	1092758.279	1150269.768	1207150.499	1189721.471	1007478.774	0.833911431	-0.26203393	0.011231982	0.916666667	0.520841944
Com_441_neg	Dihydrothymine	C5 H8 N2 O2	128.05824	1.038	Full match	No results	No results	443039.546	525459.4275	449641.9667	510808.1601	559625.462	481243.0332	465608.1174	477856.6074	544864.0086	446257.4371	527007.0261	478791.19	1.010009987	0.014369558	0.85839366	0.527777778	0.036726413
Com_446_neg	Hexitol	C6 H14 O6	182.07863	1.049	Full match	No results	No results	1050726.47	1072677.986	127484.3369	1118286.223	923565.4417	994477.4735	171462.2743	1192368.212	983996.5972	877766.9879	831730.7847	1009653.012	1.043465764	0.061383266	0.998642407	0.611111111	0.490770724
Com_448_neg	6-Gingerol 6-½ª·Ó	C17 H26 O4	294.18225	11.312	Partial match	Invalid mass	Full match	1133563.453	1133902.173	1090525.595	1202939.213	1010394.533	1020630.829	1101855.207	1079476.578	1129756.711	1138287.236	1011274.886	1028575.496	1.015830806	0.022660131	0.672859992	0.555555556	0.04366291
Com_450_neg	Furmecyclox	C14 H21 N O3	251.15135	13.391	Full match	No results	No results	858858.4068	898527.7923	821110.9901	934609.1399	817398.8186	836187.6039	892807.7703	826210.945	888354.2674	822420.6155	781080.4392	834597.595	1.024025726	0.03425196	0.451668964	0.611111111	0.066726607
Com_451_neg	Pyrogallol	C6 H6 O3	126.03139	1.2	Full match	No results	No results	861716.0458	907485.2159	940915.7295	1021698.424	983586.639	906599.1067	1047349.038	965574.4471	1031481.319	1017069.313	869230.1248	1013644.616	0.945772413	-0.080435035	0.172760579	0.75	0.155228882
Com_458_neg	2-hydroxybutyric acid	C4 H8 O3	104.04718	0.76	Full match	No results	No results	1008962.415	916934.8652	1255621.944	1162813.833	1097858.719	878363.5295	973650.353	411242.6595	935256.3533	964415.8923	949037.1595	841074.8198	1.245508829	0.316735249	0.138045391	0.777777778	0.704335807
Com_45_neg	Asparagine	C4 H8 N2 O3	132.05323	1.016	Full match	Full match	No results	19693348.01	18901004.36	20131525.21	21686741.58	19282829.71	18203590.4	19790589.9	20146386.45	20630698.18	20421693.3	19435284.12	19319828.09	0.984588511	-0.02240719	0.552158767	0.694444444	0.047825061
Com_464_neg	N-acetyl-L-2-aminoadipic acid	C8 H13 N O5	203.07884	1.035	Full match	No results	No results	508760.3935	557152.6787	452227.533	498348.8655	598572.2479	556968.2261	488517.9054	572960.873	643401.8426	435071.2631	449484.9169	578598.647	1.001260875	0.001817912	0.925031306	0.527777778	0.057419093
Com_46_neg	"2,4-di-tert-Butylphenol"	C14 H22 O	206.16665	13.726	Partial match	Full match	No results	21371087.88	19211151.11	20142629.87	20503582.72	19454759.48	19878111.4	20470116.78	35620734.03	22269944.13	20430758.46	18990706.24	21893568.57	0.86315094	-0.212315227	0.242035467	0.722222222	0.347292505
Com_472_neg	Isoscopoletin ÒìݹÝÐͤ	C10 H8 O4	192.04182	7.073	Partial match	Invalid mass	Full match	839402.2844	881600.9083	937926.774	980230.6822	955351.0286	943760.0655	932258.4341	973472.9532	999086.4649	999077.0189	918257.3386	1037561.985	0.945143664	-0.081394456	0.090165867	0.75	0.161728769
Com_480_neg	2-Phenylethyl 1-thio-alpha-D-galactopyranoside	C14 H20 O5 S	300.1046	1.041	Full match	No results	No results	938962.7035	853634.6739	891604.5351	1048156.484	926707.1558	996729.8211	945468.748	1096557.684	1056941.557	887850.9689	822290.6864	785732.5288	1.010894534	0.01563249	0.804465942	0.527777778	0.044925387
Com_482_neg	"1-Oxo-1,2,4-butanetricarboxylic acid"	C7 H8 O7	204.0265	0.937	Full match	No results	No results	989035.8883	710274.1852	956440.0176	1029911.068	972886.3795	931638.873	936973.4846	937492.333	926055.5201	1022981.645	881582.2959	947857.0387	0.988898541	-0.016105584	0.776650552	0.638888889	0.048380099
Com_487_neg	Imidazolelactate	C6 H8 N2 O3	156.05275	1.009	Full match	No results	No results	455098.0303	494344.156	494319.2026	452638.1241	416801.6221	295787.7258	607689.3113	420059.3801	378123.9043	400307.3309	480135.622	599890.0492	0.903951147	-0.145683289	0.417405293	0.444444444	0.302345558
Com_488_neg	4-pyridinecarboxaldehyde 2-benzothiazolylhydrazone	C13 H10 N4 S	254.06286	0.971	Full match	No results	No results	447497.228	708900.0431	669148.2966	714266.1391	583223.5679	551876.9593	706897.2917	683983.4769	759591.8911	809427.3282	511909.0991	688958.0645	0.883229486	-0.179139758	0.222976619	0.694444444	0.357320916
Com_489_neg	"(1R,5S,6R,8R,9S)-3-Bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.0~1,6~]dodec-3-en-5-ol"	C15 H22 Br Cl O2	348.04906	0.921	Full match	No results	No results	946988.5677	1001335.386	1090962.677	974376.9765	923709.2872	933693.9009	851000.5806	799576.6855	933625.1737	898364.8524	857771.2007	853141.8504	1.130468666	0.176921004	0.004354817	0.972222222	0.342258905
Com_490_neg	Pipecolic acid	C6 H11 N O2	129.07857	1.161	Full match	Invalid mass	No results	922964.6338	1047824.539	909102.3441	930131.1284	610445.0503	894690.7322	815054.4408	1042467.137	799608.525	1008542.274	813901.5854	889639.7987	0.989932356	-0.014598149	0.848860356	0.611111111	0.049425858
Com_491_neg	Erythritol	C4 H10 O4	122.05748	1.204	Full match	No results	No results	98115.89674	91770.24086	65802.03004	126460.4836	102072.9529	113352.2181	143456.77	94872.7029	73738.26534	87581.11098	84329.98844	83125.99278	1.053727265	0.075501505	0.674223415	0.666666667	0.170423434
Com_498_neg	Pacein	C28 H24 N2 O7	500.15861	1.076	Full match	No results	No results	486400.8108	515073.5063	479874.9179	609296.2862	614792.2603	592360.8427	575114.9621	552343.4575	498130.4114	640969.2159	609123.6916	480418.1236	0.982628277	-0.025282339	0.792044936	0.527777778	0.052272395
Com_4_neg	DL-Lactic Acid	C3 H6 O3	90.03153	1.339	Full match	No results	No results	305594051.4	325332932.5	434851921.3	499288151.2	324493743.2	329611379.1	292474170.2	277089399.2	395513781.8	312371896.8	533649894.4	243751224.2	1.079967775	0.110988265	0.517414347	0.694444444	0.267321231
Com_500_neg	Nicotinic acid mononucleotide	C11 H15 N O9 P	336.04903	0.963	Full match	No results	No results	992081.3849	1006405.944	1044277.971	1033898.03	909430.003	787670.2516	817986.8248	837856.4016	844569.4987	783985.8613	836335.7265	816040.7683	1.169541551	0.225943118	0.01675568	0.861111111	0.427883815
Com_501_neg	Formiminoglutamic Acid	C6 H10 N2 O4	174.06366	1.01	Full match	No results	No results	688940.0385	526738.9397	652408.3275	672999.4189	608027.4253	650639.5558	644351.4138	499603.7785	554405.7645	583688.5455	561977.922	692167.1618	1.074531849	0.103708244	0.262364768	0.694444444	0.206437604
Com_50_neg	Myristic acid	C14 H28 O2	228.20829	14.009	Full match	Full match	No results	28857836.54	22614919.34	25276284.89	29524746.09	26438712.58	25651906.15	35201014.76	30699194.38	26687995.29	23542991.91	17005880.42	26151645.67	0.994197224	-0.008396021	0.895159673	0.555555556	0.076795987
Com_511_neg	Dodecanedioic acid	C12 H22 O4	230.15113	10.824	Full match	Full match	No results	714341.5359	622395.4185	758743.5366	773165.3664	734254.615	728906.3461	770377.3866	733537.709	752655.7184	728571.715	746692.7103	661933.1164	0.98589786	-0.020489905	0.694557505	0.527777778	0.046169213
Com_519_neg	"(9Z,12E)-9,12-TETRADECADIEN-1-YL ACETATE"	C16 H28 O2	252.20814	13.82	Full match	Invalid mass	No results	770039.0324	720117.1029	696207.3776	823605.1227	805272.7221	773963.5226	964983.5197	745086.2442	660744.2142	663297.4569	493911.7591	730405.5953	1.077675619	0.107922991	0.356553449	0.722222222	0.264014634
Com_520_neg	Chloroacetic acid	C2 H3 Cl O2	93.98208	0.781	Full match	No results	No results	712726.0744	723671.8796	730699.7675	762845.0922	728704.5976	701877.472	863660.0473	705891.4448	763364.2531	713118.0522	689659.7594	742010.5309	0.973830516	-0.038257385	0.520132701	0.555555556	0.074376116
Com_523_neg	Penamecillin	C19 H22 N2 O6 S	406.11893	1.019	Full match	No results	No results	912398.9903	911288.5721	856701.7317	1015531.716	929095.1427	878916.1143	859428.8994	862803.6552	861626.2843	889761.6274	857246.6398	823611.2218	1.06779618	0.094636292	0.043094134	0.833333333	0.180419068
Com_529_neg	Isopropyl myristate	C17 H34 O2	270.25491	15.009	Full match	No results	No results	468189.8958	484395.411	459166.4295	458156.0786	421520.2975	381354.9322	497980.3703	406587.3216	482388.5364	474661.5637	483512.2937	552105.9831	0.922528569	-0.116334505	0.169859645	0.777777778	0.224903811
Com_530_neg	2-(Benzoylamino)benzoate	C14 H10 N O3	240.06622	14.447	Full match	Invalid mass	No results	102766.5783	75801.11217	74057.50958	95174.39412	147358.6934	69489.32553	122016.4475	101829.5713	80347.89085	119408.4248	95583.00861	95533.05306	0.918546796	-0.122574873	0.427754996	0.694444444	0.314421873
Com_536_neg	3-Monobromobisphenol A	C15 H15 Br O2	306.0242	1.097	Full match	No results	No results	431160.4264	449878.0021	406314.851	524968.796	408451.1976	518836.5725	535331.6749	610721.2834	569207.0629	502323.7449	451009.4151	500793.0064	0.86439761	-0.210233012	0.044737467	0.833333333	0.41064614
Com_537_neg	13(S)-HPODE	C18 H32 O4	312.22918	12.275	Full match	No results	No results	505889.4431	465799.2229	513844.4012	617179.6081	554786.5365	568731.708	690918.1499	667867.8872	617094.3598	637207.0897	631866.1178	620606.1645	0.834608986	-0.260827641	0.004449905	0.972222222	0.515675989
Com_53_neg	3-Hydroxynorvaline	C5 H11 N O3	133.07377	1.098	Full match	Invalid mass	No results	23697424.69	17350974.56	21714618.37	23731020.6	21361967.23	21485974.54	23017845.62	24086068.89	23058869.61	25187305.03	23357348.68	21822102.25	0.920389976	-0.119682824	0.130358932	0.777777778	0.244440818
Com_541_neg	(.+/-.)-Tartaric acid	C4 H6 O6	150.01577	0.918	Full match	No results	No results	657958.9079	588303.2831	776513.3518	762508.918	875410.4112	700475.3416	545443.3496	571832.0671	569311.8657	733980.1908	497414.4144	532676.2922	1.263866192	0.337843731	0.014027664	0.916666667	0.656337842
Com_542_neg	Kaempferol-3-O-rutinoside ɽÄηÓ-3-O-Ü¿ÏãÌÇÜÕ	C27 H30 O15	594.15761	9.626	Full match	Invalid mass	Full match	507172.3495	646718.286	678427.0601	691817.6828	696147.6903	686684.0024	706574.5605	728034.7045	752670.252	760281.8028	754345.6241	759614.2945	0.875702896	-0.191486611	0.038790746	1	0.388848787
Com_544_neg	13(S)-HpOTrE	C18 H30 O4	292.20296	12.636	No match	Invalid mass	No results	24950.29727	24317.02826	26977.93806	22791.18208	24409.46814	29545.85059	49193.03011	48439.83939	52821.18733	45691.20697	43268.78268	46600.24735	0.534909505	-0.902633255	2.23E-07	1	1.756973768
Com_545_neg	L-glutamic acid dianion	C5 H7 N O4	145.03711	0.998	Not the top hit	No results	No results	533675.1779	499757.1454	599950.3801	620911.5772	507730.5486	501230.7296	539970.6036	526279.4011	565275.0207	511519.0075	486353.699	439306.6848	1.063398463	0.088682286	0.28110307	0.611111111	0.172945158
Com_547_neg	"Succinimide, N-ethyl-"	C6 H9 N O2	127.06286	1.037	Full match	No results	No results	558434.1871	574229.8748	624728.2937	649162.6008	700080.5643	660711.7486	665635.2576	761971.0117	679140.5152	672303.949	829925.0217	440862.7894	0.930246287	-0.104315368	0.570544554	0.75	0.16079779
Com_549_neg	3-Hydroxydecanoic acid	C10 H20 O3	188.14078	10.805	Partial match	Full match	No results	463716.0637	474408.1989	448703.0164	491634.5433	464710.0478	487785.6531	797711.04	793398.4609	889913.1221	792801.1718	713484.6149	738064.7567	0.599097134	-0.739138162	1.56E-06	1	1.429564196
Com_552_neg	6-nitrobenzo(a)pyrene	C20 H11 N O2	297.07878	9.63	Full match	No results	No results	504639.6868	627029.709	649688.9844	684303.8625	687406.9542	671840.1755	698904.4957	713087.5266	732001.9537	737298.8024	737833.4245	743805.778	0.876683246	-0.189872417	0.034614657	1	0.384577854
Com_556_neg	casuarine	C8 H15 N O5	205.09445	1.091	Full match	No results	No results	509689.4647	469605.1893	475613.0416	712635.5078	468157.359	563564.7822	189801.3189	544429.8754	564704.0578	513505.1425	496865.8282	555099.3955	1.116903739	0.159504851	0.424545265	0.555555556	0.500240879
Com_557_neg	3-O-feruloyl-D-quinic acid	C17 H20 O9	368.11169	1.198	Full match	No results	No results	651654.0111	671261.3849	666893.7146	770207.6401	768638.5325	756726.4923	693160.938	672439.4659	707271.3368	722322.5519	691833.6411	762612.3105	1.008410484	0.012083022	0.863282371	0.472222222	0.041208209
Com_558_neg	N-(3-Carboxypropanoyl)-5-hydroxynorvaline	C9 H15 N O6	233.08912	1.042	Full match	No results	No results	341887.1813	283679.5738	230373.5051	497180.0062	220974.6392	177847.1859	274648.0273	156970.3239	229834.094	237439.3842	241880.7098	700822.0382	0.951318012	-0.072000402	0.953853915	0.527777778	0.042753389
Com_559_neg	"2,3,4,5-Tetrahydroxypentanal"	C5 H10 O5	150.05236	1.182	Full match	No results	No results	466590.8325	386074.1098	452017.9944	413966.6583	355477.9186	433571.2533	423212.9925	382084.9282	440477.0001	405044.8067	427239.9092	515459.0844	0.966909838	-0.048546726	0.580275238	0.527777778	0.093974285
Com_562_neg	"4-{[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]amino}phenol"	C15 H14 N4 O S	298.08918	0.994	Full match	No results	No results	422780.8681	452875.3816	483304.7132	575562.5532	539082.6829	477984.761	550394.6274	518433.4634	425558.1837	554544.4191	430048.4513	457855.7621	1.005024475	0.007230635	0.93394376	0.5	0.023022121
Com_563_neg	N-tert-Butoxycarbonyl-DL-alanine	C8 H15 N O4	189.09962	1.16	Full match	No results	No results	539255.97	645406.5039	578753.423	612684.0067	491813.5877	517138.5627	480126.7216	608131.255	501802.6306	577822.9872	506307.8214	575254.5838	1.041732054	0.058984246	0.501825939	0.666666667	0.113037142
Com_566_neg	3-Acetylpyridine	C7 H7 N O	121.05244	0.621	Full match	No results	No results	453050.2505	495285.8759	604428.853	678007.1013	587942.1726	648768.9984	712952.9813	594846.6307	650893.4154	692283.7753	632499.9705	608848.7906	0.890851291	-0.166743471	0.123323195	0.777777778	0.346181565
Com_568_neg	Alanine glutamate	C8 H14 N2 O5	218.08959	1.086	Full match	No results	No results	690832.0093	761798.2689	672912.1683	859220.614	697190.7305	791624.4269	710760.0249	740731.5855	770523.7621	644911.6898	513022.8022	670042.3826	1.104589329	0.143510095	0.177603915	0.722222222	0.292495615
Com_570_neg	Resorcinol	C6 H6 O2	110.03661	0.622	Not the top hit	Full match	No results	458645.7224	535121.5407	554248.1614	597225.2452	549859.6286	720673.8513	631955.724	558115.0797	607520.8751	561590.1635	564054.4736	595812.1403	0.970652775	-0.042972792	0.573481605	0.722222222	0.112779045
Com_576_neg	"10,16-Dihydroxyhexadecanoic acid"	C16 H32 O4	288.2292	11.691	Full match	No results	No results	593387.7414	602789.7933	638385.237	713620.0692	685872.9091	613656.0077	686659.2126	687177.1515	670322.4351	650080.5644	626451.1754	657382.1791	0.967230121	-0.048068921	0.330848753	0.694444444	0.098532257
Com_581_neg	epicainide	C21 H26 N2 O2	338.19785	14.418	Full match	No results	No results	525505.7986	415931.9901	470919.2082	590708.4577	422741.6928	408930.7188	460125.6836	506145.0701	495430.7973	560053.9609	562183.0467	447310.8988	0.935171422	-0.096697251	0.341670479	0.666666667	0.204349984
Com_583_neg	Caprylic acid	C8 H16 O2	144.11472	10.527	Full match	Full match	No results	516841.7997	514786.8219	611369.351	720920.2859	584986.6153	522193.5635	537578.3871	571944.4158	522199.1833	553165.9619	489313.9116	465009.4346	1.105723098	0.144990142	0.166713645	0.666666667	0.26770143
Com_58_neg	D-(-)-Quinic acid	C7 H12 O6	192.06296	0.982	Full match	Full match	Full match	7523177.009	8173528.705	9286213.886	10794418.15	8277202.25	8424753.079	19879431.93	20916250.6	18669852.61	15767630.36	17514288.33	17418116.37	0.476367462	-1.069853221	7.77E-07	1	2.084914653
Com_590_neg	16-Hydroxyhexadecanoic acid	C16 H32 O3	272.23419	12.922	Full match	Full match	No results	542175.7875	563468.883	471987.3443	588412.7956	549395.7888	547275.753	739781.9878	765220.027	795084.3897	797171.3373	623417.9293	699374.0321	0.73816282	-0.437989022	0.000128513	1	0.846721149
Com_591_neg	"1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-2,3-naphthalenedicarboxamide"	C34 H30 N2 O8	594.19961	1.088	Full match	No results	No results	782290.8094	557694.3652	439463.2323	660416.437	704948.8713	624720.2111	490599.4316	388934.3839	535918.4886	616183.3713	451020.476	588264.1254	1.227493255	0.295715097	0.094428324	0.805555556	0.566412004
Com_592_neg	3-Methoxytyrosylleucylphenylalanine	C25 H33 N3 O6	471.23541	7.445	Full match	No results	No results	526980.8381	546501.1048	583363.0817	619919.9218	520829.4761	745728.07	580048.2293	267592.1615	579014.245	522787.6747	525699.0368	561530.602	1.166844016	0.222611714	0.226096883	0.694444444	0.502412348
Com_593_neg	Sucrose octaacetate	C28 H38 O19	678.20001	5.578	Full match	Invalid mass	No results	500110.9997	581686.7732	556201.3781	627017.5475	629961.7628	619834.1897	487871.7931	736050.7413	624914.2438	588383.4139	605507.2032	346916.754	1.036926738	0.052313967	0.617125124	0.555555556	0.168164977
Com_600_neg	N-(4-Benzoylphenyl)-3-chloro-1-benzothiophene-2-carboxamide	C22 H14 Cl N O2 S	391.04246	0.923	Full match	No results	No results	532139.7541	510183.8229	510148.9317	396003.2509	694652.9626	442060.6678	711282.2464	731154.9564	494630.025	626498.0649	610007.8346	745520.1091	0.787220207	-0.345160841	0.035603568	0.833333333	0.688629709
Com_601_neg	6-(alpha-D-glucosaminyl)-1D-myo-inositol	C12 H23 N O10	341.13125	1.055	Full match	No results	No results	447570.8878	596821.5408	508424.7051	392216.8678	580446.2616	485513.7048	507956.4199	544259.0263	514029.0585	573691.9268	545934.7016	382000.3122	0.98146028	-0.026998212	0.818147169	0.527777778	0.058924264
Com_602_neg	Paramethadione	C7 H11 N O3	157.0735	1.112	Full match	No results	No results	206519.5908	247115.0801	189361.0399	256080.9104	205433.4207	213604.2778	224662.634	195818.1079	216695.5678	216144.0764	266041.4787	165999.9122	1.025481186	0.036301024	0.719694667	0.527777778	0.084679484
Com_603_neg	aureothricin	C9 H10 N2 O2 S2	242.01826	0.941	Full match	No results	No results	610384.9794	601295.9603	600037.5798	678822.5648	601057.1672	566617.2829	603208.3796	620350.3567	583849.6554	654289.0188	588572.0549	602003.8028	1.001627005	0.002345364	0.977239848	0.555555556	0.006834616
Com_605_neg	"(1S,2S,5R,6S,7S,8R,9R,12R)-8,12-Diacetoxy-6-(acetoxymethyl)-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,7-diyl dinicotinate"	C40 H42 N2 O14	774.26439	1.103	Full match	No results	No results	630624.8227	673323.4167	712762.6009	664256.4615	645680.0945	659039.425	633781.7445	615248.3293	639238.7656	595479.1727	714699.6923	687555.4843	1.025651969	0.036541269	0.440684395	0.638888889	0.074458955
Com_618_neg	"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"	C8 H12 N2 O5	216.0737	1.014	Full match	Invalid mass	No results	319400.914	332980.0655	501156.5978	419445.6629	311492.436	289853.632	411056.6674	187127.1063	286837.5824	328720.3643	339987.1243	419346.4069	1.102000193	0.140124477	0.471469902	0.416666667	0.320318945
Com_620_neg	Malonic acid	C3 H4 O4	104.01074	0.978	Full match	No results	No results	639494.0682	599744.6453	430973.454	484274.9344	76297.98306	444067.667	700119.9125	440129.177	437601.0951	454761.3748	399738.6967	353916.6243	0.960013117	-0.058873977	0.587493066	0.583333333	0.580449694
Com_623_neg	4-(2-Amino-2-carboxyethoxy)-4-oxobutanoic acid	C7 H11 N O6	205.05792	0.973	Full match	No results	No results	460846.5253	508260.1581	476158.3581	528664.9277	488605.274	429732.3307	467174.3038	438205.3688	476392.2041	477096.6715	417591.3848	457964.3053	1.057724523	0.080963937	0.169125603	0.722222222	0.154222476
Com_625_neg	all-trans-heptaprenyl diphosphate	C35 H60 O7 P2	654.38259	14.245	Full match	Invalid mass	No results	473351.2199	582318.3168	484070.1265	553501.2512	623120.108	568056.8815	596624.7818	610157.6165	606873.2451	604608.9268	551931.0226	597793.3693	0.920523561	-0.119473447	0.109618403	0.75	0.245725043
Com_626_neg	Valienamine	C7 H13 N O4	175.08399	1.079	Full match	No results	No results	538366.9386	472523.3414	340592.079	394091.443	623947.9266	507597.776	532497.5082	528079.0248	574237.6982	520610.3919	513644.5608	593130.9809	0.881956765	-0.18122016	0.173611815	0.722222222	0.4050111
Com_62_neg	Stearic acid	C18 H36 O2	284.27074	15.357	Partial match	Full match	No results	18154384.49	15548389.75	17042653.54	15988182.45	14484394.48	14331241.57	16229505.19	14616651.06	17316276.66	16779894.01	13278262.29	16328041	1.010583084	0.015187936	0.846471309	0.527777778	0.036026832
Com_633_neg	"(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol"	C12 H20 O10	324.10469	1.087	Full match	No results	No results	550881.3355	404182.5161	471610.772	486239.2318	521670.1919	386818.2163	398689.134	400736.9773	515886.6013	448296.5237	475852.2533	479710.0131	1.03759629	0.053245227	0.649791821	0.611111111	0.093946872
Com_635_neg	DL-Phenylalanine	C9 H11 N O2	165.07871	4.691	Full match	No results	No results	469572.9531	563438.9436	711292.7018	581591.7045	612650.0448	626529.8055	541552.4504	685747.1973	603138.4014	584263.968	549555.0578	564427.4729	1.01031308	0.01480243	0.933159097	0.583333333	0.029970712
Com_636_neg	1-linoleoyl-sn-glycero-3-phosphoethanolamine	C23 H44 N O7 P	477.28439	13.877	Full match	Invalid mass	No results	561209.518	535859.2032	536338.2323	578431.2452	618582.1667	590042.6335	492654.9772	508394.2517	534005.4586	535566.849	448935.4715	497334.3039	1.133770708	0.181128901	0.005094182	1	0.354363439
Com_637_neg	Salicylic acid	C7 H6 O3	138.03136	1.208	Full match	No results	No results	582880.2241	515354.36	529993.0693	655112.2882	519048.5814	569426.9746	471910.0128	406399.7161	519801.7886	534842.599	295215.0565	637197.4539	1.176748366	0.23480585	0.154090792	0.722222222	0.527561962
Com_639_neg	Vanillin	C8 H8 O3	152.04701	7.826	Full match	Full match	No results	512962.3053	542875.4742	552993.897	581603.0306	500637.2512	508814.5883	486311.5962	467749.6411	572771.7246	550766.81	533433.3654	504423.028	1.027100488	0.038577336	0.49814226	0.638888889	0.079762634
Com_63_neg	Isostearic acid	C18 H36 O2	284.27073	15.545	Full match	No results	No results	17555085.31	15537882.08	17031502.07	1279020.948	14473629.86	14318263.95	922794.2549	14605793.4	17302856.11	1906000.95	13265228.48	1800309.639	1.610252633	0.687287051	0.270076431	0.694444444	2.232722667
Com_640_neg	"[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl (5xi)-6-O-alpha-L-arabinopyranosyl-beta-D-ribo-hexopyranoside"	C21 H34 O10	446.21415	8.064	Full match	Invalid mass	No results	536901.3948	546264.3584	565646.4276	600802.7067	565146.5487	651311.8308	520438.394	551300.0781	595419.5661	600609.4909	633424.0492	501456.8925	1.018639832	0.026644038	0.684354281	0.416666667	0.067134825
Com_641_neg	"9-Hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one"	C12 H8 O5	232.03825	0.972	Full match	No results	No results	23256.19628	23528.6713	21312.98254	27019.18611	23732.322	23645.20487	24274.60915	22229.38572	24656.56583	23816.23481	25363.98488	22649.26318	0.99653486	-0.005007821	0.89955503	0.611111111	0.014677171
Com_645_neg	4-Oxocyclohexanecarboxylic acid	C7 H10 O3	142.06279	0.621	Full match	Invalid mass	No results	347628.1452	376948.2734	399849.5376	208105.1825	225410.9482	579707.9219	265242.3779	392767.1228	440181.707	368806.4123	229216.9562	225020.1507	1.112643853	0.153991873	0.686651615	0.527777778	0.246115004
Com_64_neg	Sulfuric acid	H2 O4 S	97.96724	0.925	Full match	No results	No results	19411998.74	18765446.81	18571107.24	20082467.22	20321721.53	18583534.71	19645515.8	19209426.98	18649013.79	19314085.61	17441502.39	18503168.64	1.026370091	0.037551035	0.29895728	0.666666667	0.07347348
Com_650_neg	Allyl 1-acetyl-3-methyl-2-oxo-3-piperidinecarboxylate	C12 H17 N O4	239.11505	8.722	Full match	Invalid mass	No results	501025.5098	500212.5317	509805.1088	561776.8786	548258.7624	573412.8512	585127.773	626227.4797	594327.2827	643017.6563	593047.3294	612124.5627	0.874275719	-0.193839763	0.001547879	1	0.379982049
Com_654_neg	(+/-)12(13)-DiHOME	C18 H34 O4	314.24483	12.434	Partial match	Full match	No results	552326.177	554070.4513	524049.3408	636924.0931	613855.9055	587236.2429	551965.7414	550423.2238	568236.2959	613080.1749	474831.842	531724.7154	1.054159887	0.0760937	0.268084722	0.722222222	0.152182771
Com_658_neg	"2,3-dihydroxy-2,3-dihydrobenzoic acid"	C7 H8 O4	156.0418	1.196	Full match	No results	No results	310640.6931	325325.6993	272543.3394	364940.754	318157.7807	349575.9252	318027.2573	374111.6908	221874.8354	337504.7153	338476.2874	317063.895	1.017894316	0.02558778	0.765782454	0.5	0.073098089
Com_65_neg	Hexose	C6 H12 O6	180.06297	1.172	Full match	No results	No results	10136066.08	13322399.75	17522545.33	17075514.07	14784567.52	10381775.22	11408253.18	13770794.57	17011555.69	10700602.62	14997473.39	10489589.12	1.061810493	0.086526303	0.681254078	0.527777778	0.150427545
Com_668_neg	"(3aR,3bR,9aR,10aR)-6,8-Dihydroxy-10a-methyl-3a,9,9a,10a-tetrahydro-3bH-furo[3',2':4,5]furo[3,2-b]chromen-2(3H)-one"	C14 H14 O6	278.07998	1.2	Full match	No results	No results	623912.2945	631436.534	646902.938	603375.1851	290275.3216	619869.0429	627567.5997	442411.6782	568748.2757	560896.8177	442307.7113	526846.4894	1.077945725	0.10828454	0.738689899	0.75	0.144679787
Com_669_neg	Pyrophosphoric Acid	H4 O7 P2	177.94283	0.973	Full match	No results	No results	275240.3225	233885.281	214081.6902	344142.98	217338.7072	219798.0057	237570.3161	207125.2191	216561.2315	251347.5587	219372.898	258282.1327	1.082162821	0.113917582	0.454825503	0.416666667	0.187219965
Com_670_neg	Decanoic acid	C10 H20 O2	172.14599	12.161	Partial match	Full match	No results	503867.7897	554890.668	554896.0354	600446.5838	526496.5431	534296.6578	474603.3573	451201.4692	502953.9529	464050.7796	473324.3787	484177.4835	1.148960164	0.200328779	0.001177967	1	0.38653186
Com_674_neg	Flucloronide	C24 H29 Cl2 F O5	486.13588	7.076	Full match	Invalid mass	No results	392185.1887	399432.5305	423020.1783	490049.3421	466527.9651	509396.9975	532077.0866	538271.3376	544100.7475	562378.7939	528202.0209	554803.7395	0.822315623	-0.282235856	0.005783477	1	0.562505864
Com_675_neg	"(1S,4S,5R,8S,9S,10S,13S,14S)-8-(beta-L-glycero-Hexopyranosyloxy)-14-(hydroxymethyl)-5-methyltetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic acid"	C25 H40 O9	484.26939	14.203	Full match	No results	No results	568776.5158	616694.9497	553449.6746	659497.8733	552231.6066	510441.5455	529773.1678	577330.2155	576658.5651	523448.1927	503819.689	549767.3601	1.061425156	0.086002646	0.220198225	0.694444444	0.160867843
Com_677_neg	risarestat	C16 H21 N O4 S	323.12069	1.102	Full match	No results	No results	437740.6048	340841.7791	486500.2411	479402.8798	421215.8148	453983.1137	441184.8273	426981.6986	376991.8159	452489.7188	395758.9197	396786.6842	1.05200028	0.073135089	0.468531739	0.694444444	0.130372285
Com_681_neg	Myristoleic acid	C14 H26 O2	226.19267	13.542	Full match	No results	No results	404492.9304	375151.8079	361275.4452	309766.4876	323446.6443	305411.8194	578202.555	584431.0644	633080.2628	598160.139	495130.3104	546877.2356	0.605243543	-0.724412311	9.57E-06	1	1.414269285
Com_682_neg	trehalose 6-phosphate	C12 H23 O14 P	422.08146	0.964	Full match	No results	No results	466426.1608	423091.4259	410104.424	554025.3247	297976.2977	457897.4687	422723.2013	406361.0015	466928.0648	424725.6606	426071.7228	413639.0409	1.019165551	0.027388419	0.972309882	0.555555556	0.008801298
Com_687_neg	4-O-(beta-L-Araf)-cis-L-Hyp	C10 H17 N O7	263.09957	1.09	Full match	No results	No results	406992.0419	283605.2529	440955.7004	520052.7564	258749.0248	341721.0056	379954.0691	477505.6025	517485.5891	415827.779	187557.4419	449014.8252	0.927793741	-0.108123982	0.767748508	0.611111111	0.158937712
Com_68_neg	L-Proline	C5 H9 N O2	115.0631	1.339	Full match	No results	No results	5748202.773	5576188.587	3058504.508	3378668.173	5801471.874	5755021.272	6086681.336	6021380.641	6286679.241	6439399.954	2863042.559	6047469.763	0.86882081	-0.202869436	0.446859631	0.833333333	0.398894752
Com_690_neg	Clotiapine	C18 H18 Cl N3 S	343.09157	6.278	Full match	Invalid mass	No results	223719.0487	274991.8981	244227.0689	264388.2987	321409.264	304420.8221	382365.3167	373109.3319	430628.0324	360339.2102	302146.1528	582100.4713	0.67189045	-0.57370207	0.006164475	0.944444444	1.078358605
Com_692_neg	Sulfaphenazole	C15 H14 N4 O2 S	314.08487	12.897	Full match	Invalid mass	No results	90079.91379	75320.18581	85084.02308	66316.39519	73656.6045	71882.7312	63303.68738	85548.4927	84133.66332	155697.6214	73509.85537	59041.86631	0.887008141	-0.17298075	0.65601625	0.472222222	0.199007884
Com_694_neg	ACETYLSULFAPHENAZOLE	C17 H16 N4 O3 S	356.0945	0.969	Full match	No results	No results	426278.0833	502097.3635	546576.2796	525046.9835	511533.6075	513334.7849	467969.9163	538101.613	421662.0249	475398.8191	454914.6604	469142.9815	1.069919986	0.097502909	0.188683434	0.75	0.188404342
Com_698_neg	2-methylcitric acid	C7 H10 O7	206.04193	0.994	Full match	No results	No results	458679.8406	433914.1941	494609.5339	651972.3142	423546.118	447194.6197	531649.3734	435217.3027	480009.452	405802.1911	416870.0822	463126.9352	1.064859986	0.090663749	0.488664004	0.583333333	0.160975333
Com_704_neg	N-(1-Carboxy-2-cyanoethyl)glutamine	C9 H13 N3 O5	243.08642	1.02	Full match	No results	No results	357898.672	293313.6367	261233.6072	321045.6134	282390.293	256974.3176	315651.8498	284196.0273	391170.9933	269770.7742	272223.9971	292944.0963	0.970918496	-0.042577902	0.72498989	0.555555556	0.080306293
Com_707_neg	8-Iso-15-keto-prostaglandin-F2¦Â	C20 H32 O5	352.22164	10.827	No match	Invalid mass	No results	405723.6301	413344.8439	447706.6177	491804.7682	494616.7184	445578.8523	411987.4768	503458.1733	517957.0641	485927.4722	444730.4838	485537.7556	0.947072193	-0.078453692	0.291190389	0.638888889	0.159584107
Com_70_neg	"(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion"	C7 H9 N O3	155.05776	1.067	Full match	Invalid mass	No results	14299815.16	11241686.73	14202830.32	15538870.38	13983981.75	14427192.8	14825025.25	14137687.71	14921644.91	14622218.77	14043827.23	3212084.857	1.104694137	0.143646978	0.451730769	0.527777778	0.590434728
Com_711_neg	4-quinolone	C9 H7 N O	145.05247	8.916	Full match	No results	No results	237489.3206	354357.8126	317348.6238	367954.7115	347174.6352	372594.713	373646.553	393204.0837	420882.6571	607450.9864	416218.4138	416936.2603	0.759764951	-0.396374935	0.020302981	1	0.767988782
Com_712_neg	2-Deoxypentose	C5 H10 O4	134.05752	1.084	Full match	No results	No results	516081.0588	456053.9144	508853.1132	432479.5196	495499.0069	398792.6854	371511.6663	447237.9445	504419.6979	491346.8478	406114.9425	456105.7775	1.048948562	0.068943934	0.455358631	0.638888889	0.13941489
Com_71_neg	"2-Acetamido-2-deoxy-D-glucono-1,5-lactone"	C8 H13 N O6	219.07372	1.001	Full match	Invalid mass	No results	14453568.79	14261900.62	14263794.46	15698725	14129143.78	14540689.65	15038657.4	14701202.1	14995375	14768826.82	14169578.99	3538951.632	1.131263957	0.177935592	0.387787237	0.583333333	0.639276985
Com_727_neg	"2-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-oxo-5-oxabicyclo[8.3.1]tetradeca-1(14),10,12-trien-9-yl]-N-(8-quinolinyl)acetamide"	C32 H27 N3 O5	533.19372	1.102	Full match	No results	No results	516640.7639	393077.7623	524206.1358	610354.5188	555084.1314	499925.992	428284.4751	485205.0021	347959.188	385093.661	426314.433	399001.372	1.253829767	0.326341486	0.015733848	0.888888889	0.624567577
Com_72_neg	4-Chloro-7-methoxyquinoline	C10 H8 Cl N O	193.02994	0.934	Full match	No results	No results	16177233.06	15193310.81	16047107.93	18126573.27	17940582.66	14782647.98	15341926.4	16745828.11	14736819.64	15782676.57	14813513.36	15708079.19	1.055177454	0.077485643	0.225810617	0.694444444	0.144920085
Com_733_neg	tert-Butyl (2-oxooxetan-3-yl)carbamate	C8 H13 N O4	187.08383	1.063	Full match	No results	No results	223066.8916	313214.4411	255692.5435	359789.7716	227964.4895	316035.1193	58378.17572	194546.3802	304984.0306	373569.5247	171149.405	352315.3177	1.165518821	0.220972302	0.354976138	0.611111111	0.926673399
Com_736_neg	Lactobionic acid	C12 H22 O12	358.11008	0.995	Full match	No results	No results	226963.6297	244015.1677	289535.9726	294454.3853	235781.294	206671.6561	367861.545	256108.1246	223504.2646	236853.9486	255468.4418	228168.6057	0.955009947	-0.066412335	0.688403449	0.555555556	0.169338905
Com_737_neg	Vanillyl mandelic acid	C9 H10 O5	198.05236	1.169	Full match	No results	No results	243322.3623	262335.9586	344463.0971	350025.5597	322752.8097	332951.0767	214141.6954	264257.0741	277892.063	251979.7492	205932.4595	245995.664	1.270957752	0.345916075	0.014768504	0.833333333	0.664930821
Com_73_neg	"THREONIC ACID, L-"	C4 H8 O5	136.03679	0.985	Full match	No results	No results	6732810.881	6440483.641	16321075.74	20768176.45	14327624.92	18454959.75	12621742.11	16631231.42	10072979.15	11739418.22	16129872.08	12539509.58	1.04151739	0.058686928	0.854877312	0.583333333	0.131949602
Com_740_neg	"1-(2,2'-Bipyridin-5-ylmethyl)-3-cyclohexylurea"	C18 H22 N4 O	310.18047	13.482	Full match	No results	No results	258422.6778	243926.0309	274448.7526	248565.2354	241783.8808	243152.5997	282265.3952	244681.7372	302636.1206	253466.4921	229916.8567	269782.4664	0.954225283	-0.067598183	0.367571722	0.666666667	0.12329354
Com_741_neg	Glu-Glu	C10 H16 N2 O7	276.09468	1.01	Full match	No results	No results	185618.9469	225627.0432	349066.0196	308362.2294	206512.2629	230717.8647	248385.5054	131689.1027	185716.1197	197644.6716	227923.16	254222.956	1.208997041	0.273810714	0.211927731	0.638888889	0.52761144
Com_743_neg	myrothenone B	C7 H9 N O2	139.06309	0.624	Full match	Invalid mass	No results	291231.9498	317919.0224	345545.4369	425854.1846	328808.6037	387046.049	368203.4445	339116.8564	421767.9116	430646.3488	221232.6629	401619.6449	0.960514001	-0.058121451	0.834726447	0.638888889	0.096736481
Com_744_neg	(+)-cucurbic acid	C12 H20 O3	212.14061	10.828	Full match	No results	No results	383185.2567	92488.40879	408758.8332	390113.3416	411902.2458	404338.7469	377460.3471	404395.2706	387583.2421	405694.1716	399139.8886	298505.6879	0.919925428	-0.120411179	0.487780291	0.583333333	0.51879449
Com_745_neg	"(3S)-2-{(2R,3R)-3-Hydroxy-2-[(methoxyacetyl)amino]-4-methylpentanoyl}-N-[(2S,3S)-3-hydroxy-1-phenyl-2-pentanyl]hexahydro-3-pyridazinecarboxamide"	C25 H40 N4 O6	492.29245	10.794	Full match	No results	No results	464594.4229	482996.6756	487751.9554	528545.3997	510485.1232	496323.9076	476892.9974	462919.0336	425681.9822	463286.2799	493611.2755	480260.9051	1.059959275	0.084008836	0.061847574	0.861111111	0.163742795
Com_746_neg	(2E)-1-[(2S)-2-{3-[(2S)-1-Methyl-2-pyrrolidinyl]-2-oxopropyl}-1-pyrrolidinyl]-3-phenyl-2-propen-1-one	C21 H28 N2 O2	340.21348	14.822	Full match	No results	No results	188573.269	190198.7842	131484.2425	247724.7647	183336.9821	198893.6706	225358.1216	229097.2999	296506.5301	194491.3421	212070.8875	245834.5777	0.812487688	-0.299582144	0.063538825	0.833333333	0.605592971
Com_748_neg	Hymexazol O-glucoside	C10 H15 N O7	261.0839	1.053	Full match	No results	No results	371462.1885	225758.2482	283872.893	468943.1196	219775.7925	351468.7175	327061.4325	249159.552	422406.6788	228028.7158	202847.2283	332883.7623	1.090158153	0.124537447	0.6358564	0.583333333	0.227816451
Com_751_neg	flurofamide	C7 H9 F N3 O2 P	217.04271	0.261	Full match	No results	No results	466974.1061	474531.8905	486634.4412	542773.1898	509579.8844	496109.5199	501946.286	425696.4808	496573.2064	456286.4018	403615.5007	413011.1569	1.103619069	0.14224229	0.051757616	0.777777778	0.283017305
Com_757_neg	"2-Hydroxy-2-({[(1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl]oxy}carbonyl)butyl (2Z)-2-methyl-2-butenoate"	C30 H38 O12	590.23353	9.304	Full match	No results	No results	373462.4226	337590.8263	347417.9192	331127.0156	272622.1809	265122.3189	214925.1582	214849.2184	186601.6933	179271.9355	166386.8103	148530.425	1.735461018	0.79531896	5.08E-05	1	1.548608608
Com_758_neg	Ricinoleic Acid	C18 H34 O3	298.25012	14.091	Full match	No results	No results	355446.0072	387834.9578	372972.8983	373392.678	346594.8748	360214.0469	506401.93	456861.56	477049.1489	489326.5062	476155.3561	431592.777	0.774111973	-0.369385832	7.15E-06	1	0.716102594
Com_764_neg	Codeine-6-glucuronide	C24 H29 N O9	475.18309	8.902	Full match	Invalid mass	No results	360070.0863	388977.2505	368718.6364	397727.6979	393382.307	449575.8471	440148.9291	420196.9011	378641.1347	495006.1633	428512.0375	466647.6894	0.897038687	-0.156757889	0.053877664	0.805555556	0.302911653
Com_767_neg	"Ethyl 3-(2-ethoxy-2-oxoethyl)-8,9-dihydroxy-2,6-dioxo-2,6-dihydro-4H-pyrano[3,4,5-de]chromene-4-carboxylate"	C18 H16 O10	392.07536	0.961	Full match	No results	No results	246018.3922	203137.3655	171484.7225	241488.409	204154.4274	171281.8118	433915.6319	405704.8821	451437.1464	416404.4128	424432.6105	436083.7921	0.481921924	-1.053128659	5.04E-05	1	2.072506498
Com_76_neg	D-¦Á-Hydroxyglutaric acid	C5 H8 O5	148.0369	0.939	Full match	Full match	No results	19791457.43	18504532.88	20497505.45	21702800.22	16793998.07	20135279.72	17622688.15	19106572.99	19133921.32	19294133.46	17207886.08	18878476.41	1.055570756	0.078023288	0.250911595	0.722222222	0.145635605
Com_770_neg	Proximadiol	C15 H28 O2	240.20824	14.031	Full match	Invalid mass	No results	352359.5957	352050.3405	319582.2438	367908.5315	383764.6808	388192.4491	330385.6081	381915.4529	365569.1056	312203.1521	325822.4505	359084.9056	1.042832768	0.060507822	0.349029637	0.666666667	0.123458133
Com_776_neg	(R)-3-Hydroxy myristic acid	C14 H28 O3	244.20302	13.178	Partial match	Full match	No results	396322.0199	419963.7494	410669.672	461236.1011	366282.4272	372561.717	390235.1684	406797.3878	434877.0323	395412.5869	380870.953	449944.8858	0.9873472	-0.018370597	0.756166253	0.472222222	0.039509579
Com_783_neg	"3,14-Dihydroxycard-20(22)-enolide"	C23 H34 O4	374.24677	10.823	Full match	No results	No results	268157.331	269947.2896	295561.5703	340352.1399	283669.497	368530.7669	356833.4822	407897.2531	347963.1911	404127.2748	404009.8279	347503.3904	0.805092309	-0.312773888	0.007132723	0.916666667	0.620768264
Com_785_neg	Methyl (9E)-9-octadecenoate	C19 H36 O2	296.27064	15.23	Full match	No results	No results	375429.5676	435979.4218	371885.0364	440458.3643	341840.869	274625.8079	403743.6047	374168.3884	479622.0851	394953.038	432154.081	463030.8924	0.879320018	-0.185539783	0.132076425	0.75	0.384645266
Com_786_neg	methyl farnesoate	C16 H26 O2	250.19246	13.444	Full match	No results	No results	443933.4239	440482.6382	396165.7861	450934.964	450900.5499	452455.3294	431627.1854	462299.294	455364.5474	440452.5565	355317.9775	433471.6232	1.021849441	0.031182645	0.599479957	0.583333333	0.071033098
Com_789_neg	2-[(beta-D-Mannopyranosyloxy)methyl]acrylonitrile	C10 H15 N O6	245.08891	1.103	Full match	No results	No results	305835.5196	318278.8669	385390.5298	306585.0134	332599.767	310108.5615	326994.2462	344338.2166	313957.3354	342941.2981	349059.5313	272165.3773	1.004792236	0.006897222	0.927357365	0.611111111	0.033681217
Com_78_neg	Scopoletin ¶«Ý¹ÝÐÄÚõ¥	C10 H8 O4	192.04182	8.431	Full match	Invalid mass	Full match	18232529	18313073.57	18307805.56	20089123.04	19337250.09	19555501.93	19274497.8	18870302.04	18172259.23	19513715.55	17415390.13	18541473.02	1.01831728	0.026187136	0.467381499	0.638888889	0.051267332
Com_791_neg	10-Undecenoic acid	C11 H20 O2	184.14555	10.823	Full match	No results	No results	342828.7547	335970.4756	359744.3233	397993.7768	337798.2806	337954.7834	407286.2677	341943.0419	376245.6694	334771.1479	360926.6177	343798.8641	0.975666556	-0.035539918	0.562932238	0.638888889	0.076065465
Com_792_neg	Methyl anthranilate	C8 H9 N O2	151.06301	0.618	Full match	No results	No results	242813.6831	239593.2005	270341.4911	318919.2381	276117.5611	309947.2772	300491.9766	291262.6215	314033.633	328036.4457	188463.9749	305234.723	0.959600591	-0.059494049	0.752090028	0.638888889	0.100284497
Com_805_neg	32 861 RP	C10 H10 N2 O4	222.06352	5.244	Full match	Invalid mass	No results	287183.1701	306753.6842	286053.5853	339106.3481	340114.8096	329896.1434	371392.1251	400478.6142	379028.4096	434195.5411	342984.9307	373715.0469	0.820710799	-0.285054158	0.001575175	1	0.554256965
Com_808_neg	P-DMEA	C4 H12 N O4 P	169.04987	1.011	Full match	No results	No results	308671.9513	315687.754	292761.4709	316915.9815	288471.5718	284455.5275	384821.8759	334738.4815	296060.0386	406574.6643	258592.4662	315675.4365	0.905082784	-0.143878339	0.258836281	0.694444444	0.252131881
Com_80_neg	"(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-Ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxo-10,16-icosadienoic acid"	C40 H70 O8	678.50519	10.301	Full match	No results	No results	12005816.99	13099226.62	13490083.16	14460557.62	13549692.45	15433888.33	16370112.05	18157573.82	17695145.77	18597307.25	15243938.89	17749056.44	0.790259015	-0.339602507	0.000498357	0.972222222	0.662785391
Com_81_neg	Corchorifatty acid F	C18 H32 O5	328.22422	10.421	Partial match	Full match	No results	16688675.11	17788029.23	17909494.76	18892259.47	17691273.65	17752262.03	18968207.01	17154405.27	17310110.71	17878801.93	16429837.46	17094684	1.017989498	0.025722679	0.495104811	0.638888889	0.05209232
Com_825_neg	hydroprene	C17 H30 O2	266.22359	14.126	Full match	No results	No results	339570.7753	312434.9638	310512.7644	350720.9862	332449.034	351618.2548	345112.8525	313711.7198	346796.079	347204.6421	318154.5721	322381.3826	1.001979335	0.002852755	0.955960337	0.5	0.012113132
Com_828_neg	1-Caffeoyl-beta-D-glucose	C15 H18 O9	342.09448	1.451	Full match	Invalid mass	No results	205137.9677	217077.8304	205148.8375	280008.9977	269792.5617	297124.7913	268366.5118	177196.8268	264111.1298	339126.6687	277671.3908	288968.5732	0.912624413	-0.131906848	0.464500987	0.583333333	0.25320495
Com_829_neg	4-(Trifluoromethoxy)aniline	C7 H6 F3 N O	177.03946	1.053	Full match	No results	No results	270420.7713	257703.1055	265091.362	325256.8508	220132.4613	352337.299	264373.8799	281363.3144	296451.7627	315888.163	220734.4262	231714.0869	1.049931659	0.070295425	0.629643284	0.444444444	0.133253793
Com_82_neg	.beta.-Alanine	C3 H7 N O2	89.04754	1.033	Full match	No results	No results	6958736.157	7089590.867	7701502.002	7515315.623	7771161.547	7429031.476	7724301.912	8367810.039	8287453.36	8549027.294	8339171.728	7752171.041	0.907086828	-0.140687441	0.003085421	0.944444444	0.273554469
Com_830_neg	D-Xylonic acid	C5 H10 O6	166.04773	9.586	Full match	No results	No results	227478.1379	231460.7538	158343.8058	174653.5325	150402.0298	132467.1371	149001.6403	160118.0275	135487.8345	253431.3591	153064.5939	142413.8916	1.081818451	0.113458408	0.551455835	0.611111111	0.228910793
Com_836_neg	D-Xylulosonic acid	C5 H8 O6	164.03154	1.145	Full match	No results	No results	211981.4207	371586.3771	218159.4004	224442.8426	149932.9711	243451.6605	186199.7881	194823.4164	198902.5565	214497.1188	204610.1674	220814.8689	1.163714471	0.218737122	0.379098107	0.75	0.327759133
Com_841_neg	Oosporein	C14 H10 O8	306.03868	0.96	Full match	No results	No results	309837.1787	339058.6303	296285.9325	319778.9674	316498.7874	252955.9431	293100.6178	310437.4306	297250.7707	296622.8806	390651.3618	332744.3226	0.955023109	-0.066392452	0.479854402	0.472222222	0.127086243
Com_846_neg	10-HDA	C10 H18 O3	186.1251	13.249	Full match	Full match	No results	341729.9723	314696.9793	322722.8015	392930.6257	373567.0816	393940.2462	234602.997	234897.1594	240882.6577	237459.7381	215588.2031	237310.0497	1.527468679	0.611142797	3.97E-05	1	1.177988749
Com_849_neg	Ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate	C14 H16 N2 O4	276.11009	5.875	Full match	Invalid mass	No results	224734.6853	275826.5254	192092.8913	270807.1104	314014.401	331214.6056	263318.0534	294012.6592	264296.2795	272159.1268	297557.6333	280803.4055	0.962050625	-0.055815281	0.553163465	0.527777778	0.170541448
Com_850_neg	noradrenaline	C8 H11 N O3	169.07343	1.075	Full match	No results	No results	344081.0527	233224.5974	301682.9731	330702.5607	221687.9432	276471.8789	224638.0298	217453.3789	199117.5032	300336.655	297754.4966	391579.6044	1.047196209	0.06653178	0.646505989	0.638888889	0.171729469
Com_851_neg	Tyrosol	C8 H10 O2	138.06777	9.547	Full match	No results	No results	295344.6564	256712.1554	345880.1427	454275.4612	400894.2322	355270.4239	15202.66003	14317.39918	12993.72523	16208.34993	10974.08622	11953.79074	25.82212834	4.690536012	1.36E-10	1	9.084386592
Com_853_neg	"(3Z)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl 6-O-D-glucopyranosyl-D-allopyranoside"	C25 H40 O13	548.24552	7.581	Full match	Invalid mass	No results	270572.4706	276891.541	276074.4975	352511.4284	286588.7884	334409.3243	356204.0374	301950.504	368165.3294	371057.8152	327332.3629	357280.7858	0.86313927	-0.212334733	0.026246258	0.888888889	0.421477046
Com_856_neg	Succinyl proline	C9 H13 N O5	215.07847	1.078	Full match	No results	No results	309104.3795	167691.2616	217031.5559	295295.7237	160418.3893	213617.5895	229957.1518	139390.9174	231404.059	180209.8749	203222.1885	185147.6301	1.165758833	0.221269361	0.343483333	0.611111111	0.385017253
Com_857_neg	Tricine	C6 H13 N O5	179.07872	1.014	Full match	No results	No results	234621.7783	240489.3647	219470.9672	240662.7838	219692.2518	215327.6519	316789.4105	267841.3728	224793.6616	321750.5921	195128.6444	240630.6494	0.874487699	-0.193490004	0.204181217	0.722222222	0.337608271
Com_85_neg	Aminocaproic acid	C6 H13 N O2	131.09436	1.538	Full match	No results	No results	3008553.283	834925.8648	2476715.836	1351731.901	2148251.711	2470587.637	3072057.078	733360.7409	2250172.599	3017812.071	2798381.914	1310289.801	0.932384847	-0.101002537	0.903647108	0.583333333	0.127996804
Com_861_neg	Ethyl 1H-pyrazole-3-carboxylate	C6 H8 N2 O2	140.05804	1.017	Full match	No results	No results	232813.4313	237048.1647	205791.8995	255731.9375	160750.7672	160407.1922	175582.5255	252014.672	170316.0743	99333.89455	207073.3878	198239.045	1.136032368	0.184003941	0.3588331	0.611111111	0.425835788
Com_864_neg	Estradiol valerate	C23 H32 O3	356.23615	10.825	Full match	No results	No results	210898.6358	219586.8652	247147.5493	270633.5596	223860.5644	310993.6933	295417.685	345632.5601	307887.2067	322770.481	321770.8516	312461.8303	0.778156914	-0.361866993	0.006245695	0.944444444	0.72667585
Com_866_neg	1-(2-Chlorobenzyl)-4-(2-chlorophenyl)piperazine	C17 H18 Cl2 N2	320.08462	0.895	Full match	No results	No results	349229.2112	339257.5655	328807.5806	387296.6784	338473.5033	359543.9308	350729.9678	364371.1364	332989.1049	319408.2826	286688.331	328805.8356	1.060320854	0.084500892	0.181659436	0.722222222	0.16800156
Com_867_neg	Retinyl propionate	C23 H34 O2	342.25693	13.249	Full match	No results	No results	313618.3513	283201.5578	302214.5591	340000.1578	349323.3864	381947.8898	235688.0368	240749.7789	252056.2165	245774.3238	214187.5624	265582.5236	1.355057642	0.438354223	0.000346259	1	0.845810889
Com_871_neg	[4-(Methoxycarbonyl)-1-pyridiniumyl][(4-methylphenyl)sulfonyl]azanide	C14 H14 N2 O4 S	306.06893	0.901	Full match	No results	No results	341285.4013	228815.8749	294656.2609	397554.7532	341704.7926	322178.2665	330923.4724	312412.0262	341755.9759	290466.613	287089.766	320622.0446	1.022793043	0.032514252	0.899787843	0.611111111	0.030218481
Com_873_neg	Benzyl formate	C8 H8 O2	136.05212	9.105	Full match	No results	No results	83487.63095	100297.2387	92601.1041	97916.61652	76154.81984	83916.31493	362114.5058	344056.0333	346802.8215	397167.2377	274180.7346	382043.2658	0.25369479	-1.978834202	3.77E-09	1	3.83645296
Com_875_neg	"2-Amino-9,10-epoxy-8-oxodecanoic acid"	C10 H17 N O4	215.11517	1.828	Full match	No results	No results	311123.9505	322757.5373	351750.9986	378188.1378	373679.1215	329154.3244	342226.1709	333588.9955	357847.0986	372328.5977	292827.8858	339465.4506	1.013918506	0.0199417	0.773651954	0.472222222	0.042268901
Com_876_neg	14(Z)-Eicosenoic acid	C20 H38 O2	310.2862	15.476	Partial match	Full match	No results	212312.2645	230048.3779	202313.9154	232889.1	180084.5955	148498.5956	170754.2839	195086.7165	183032.9676	196463.0399	165804.6479	180647.9663	1.104742914	0.143710678	0.27274823	0.722222222	0.253677212
Com_878_neg	"(2S)-5,6,7,8-Tetrahydroxy-2-(2,3,5-trihydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one"	C16 H14 O10	366.05966	0.959	Full match	No results	No results	287969.4474	283343.4941	270282.3162	294378.026	258752.4238	226755.7565	264256.864	288625.7109	244249.3782	243709.0526	366365.746	309364.696	0.944604704	-0.082217375	0.523438409	0.416666667	0.145937132
Com_881_neg	4-O-(4-Deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranuronic acid	C12 H16 O12	352.06393	1.003	Full match	No results	No results	335303.2718	380475.1334	322532.2813	273128.0291	347472.7425	311017.8205	297060.3387	276907.2113	199008.144	293526.4677	235983.2692	301532.6967	1.228121581	0.296453391	0.02993525	0.888888889	0.592452472
Com_882_neg	4-benzoxazol-2-ylphenylamine	C13 H10 N2 O	210.07872	10.442	Full match	Invalid mass	No results	303402.5976	298072.8697	309884.4762	321105.4157	317081.218	340377.0847	318765.1381	329761.8411	311811.1843	334642.3072	303612.5427	329812.8764	0.980044539	-0.029080779	0.42705454	0.666666667	0.060477949
Com_884_neg	Dibutyl sebacate	C18 H34 O4	314.24484	12.306	Full match	No results	No results	305326.9074	270599.1511	318261.3292	349619.9639	341501.2233	366661.8313	191585.3496	360049.4777	187884.7951	351146.5622	169273.1385	182620.1968	1.353129891	0.436300335	0.056347163	0.722222222	0.983352523
Com_894_neg	"1-(4-{5-[(6,7-Dimethoxy-2-methyl-1-isoquinoliniumyl)methyl]-2-methoxyphenoxy}benzyl)-6,7-dimethoxy-2-methylisoquinolinium"	C39 H40 N2 O6	632.28909	8.232	Full match	No results	No results	217672.1829	321404.7886	302254.2163	241455.6365	253019.9183	231517.2395	334587.7602	368559.7451	223350.8159	271312.8554	309061.6287	323846.0785	0.856124879	-0.224106844	0.143429541	0.777777778	0.434476372
Com_897_neg	2-O-ETHYL ASCORBIC ACID	C8 H12 O6	204.06256	0.966	Full match	No results	No results	84817.32531	126104.4811	147589.3587	172161.6879	164604.2848	120642.3883	91912.77498	134596.199	79036.80448	136250.7951	347731.4176	136603.683	0.880997324	-0.182790459	0.913383582	0.555555556	0.082539663
Com_898_neg	Chlorogenic acid	C16 H18 O9	354.09417	5.333	Full match	No results	No results	260779.4274	257052.8411	240091.9406	302788.9897	266091.3472	260732.1196	270108.4922	324382.6808	250490.4646	256100.713	253670.421	300659.7898	0.958997595	-0.060400897	0.475374108	0.527777778	0.110840338
Com_899_neg	4-Nitrophenyl hexanoate	C12 H15 N O4	237.09936	7.105	Full match	No results	No results	245490.9282	234768.8233	247375.4426	274992.2158	262484.6027	312856.8437	304482.0385	329860.149	322876.9545	346469.9106	338683.888	354954.3585	0.790040199	-0.340002033	0.001217459	0.972222222	0.671215898
Com_900_neg	Dinoterb	C10 H12 N2 O5	240.0739	11.025	Full match	Full match	No results	264270.9547	272919.386	265123.6506	292924.3554	271925.0442	261684.4625	258662.8729	263953.651	304615.3341	289377.6417	259430.9887	280889.7296	0.983051571	-0.024660993	0.631573443	0.472222222	0.051861147
Com_906_neg	hexamidine	C20 H26 N4 O2	354.20673	13.638	Full match	No results	No results	202155.2891	194365.7771	217500.7976	206695.5684	219161.2566	198818.6953	230009.8759	211645.8853	215113.6815	204119.5967	186120.2911	213199.1491	0.982930526	-0.024838645	0.652896176	0.583333333	0.049450777
Com_90_neg	D-(-)-Lyxose	C5 H10 O5	150.05233	1.007	Not the top hit	Full match	No results	9692065.662	10969846.86	12643167.95	11632980.35	10270550	10179994.08	6683311.48	10913519.37	6868058.315	8414227.894	9984912.747	7603215.345	1.295664241	0.373691906	0.01930104	0.888888889	0.761459952
Com_912_neg	"1-Hydroxyhexane-1,2,6-tricarboxylate"	C9 H14 O7	234.07306	1.174	Full match	No results	No results	203842.2539	240479.6522	315050.6095	260231.9006	215498.1643	236149.1613	264883.3704	312020.5062	192200.0452	247693.0179	313218.0949	236381.1529	0.939259016	-0.090405035	0.561707881	0.611111111	0.177427207
Com_915_neg	N-Acetyl-L-aspartic acid	C6 H9 N O5	175.04751	0.948	Full match	No results	No results	267271.7463	258423.4901	284769.2344	391769.7918	289859.9355	240844.3184	175315.1472	225126.0531	249732.0925	270340.5429	256462.8229	254944.1644	1.21021951	0.275268748	0.075307256	0.833333333	0.530817131
Com_91_neg	D-Gluconic acid	C6 H12 O7	196.05777	1.003	Full match	No results	No results	9549785.417	10014792.63	8247309.222	9287949.402	10136318.91	8367254.189	4676904.737	8642494.886	6440726.259	2376600.877	7939525.31	5680657.364	1.55503959	0.63695131	0.041932183	0.944444444	1.448682689
Com_926_neg	"(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(3E)-2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"	C19 H22 N8 O6 S2	522.11255	7.075	Full match	No results	No results	149756.9645	160241.8483	171103.7594	209827.2809	227168.137	249591.7087	271406.9135	297117.9412	298831.7365	286959.1325	290469.0733	309870.8817	0.665480819	-0.58753101	0.003424907	1	1.190522973
Com_92_neg	DL-¦Â-Leucine	C6 H13 N O2	131.09438	1.795	Not the top hit	Full match	No results	11850643.57	10661515.99	10065720.2	11469984.25	11509216.9	11013773.3	10722734.8	10618060.77	10005528.12	11988807.53	11019493.8	10859253.2	1.020808086	0.029711662	0.561764761	0.611111111	0.058036388
Com_933_neg	4-Methylbenzaldehyde	C8 H8 O	120.05724	0.602	Full match	Invalid mass	No results	175523.7873	161739.7314	198146.3996	224750.8354	181651.7925	286643.7635	199954.5172	178038.1324	195470.5771	216180.7518	172597.7905	179261.1777	1.076174453	0.105911965	0.548931034	0.555555556	0.172613063
Com_935_neg	Formylkynurenine	C11 H12 N2 O4	236.07896	6.177	Full match	No results	No results	222017.3709	211854.7368	244921.2212	259099.1281	225740.8011	261711.8571	267287.0504	264507.9383	268030.4198	272003.4786	245775.3433	285320.1905	0.889215422	-0.169395125	0.019318674	0.944444444	0.335610801
Com_93_neg	"(6R)-5-Amino-3,5-dideoxy-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid"	C9 H17 N O8	267.09444	1.018	Full match	Invalid mass	No results	7032519.487	7054943.207	7363972.049	8129609.712	7533416.102	7131294.056	7415249.899	7680026.84	7683955.531	7636935.09	7544584.687	7316146.404	0.977225829	-0.033236099	0.351761784	0.75	0.067745037
Com_942_neg	fenalamide	C19 H30 N2 O3	334.22658	13.253	Full match	No results	No results	254976.6373	246862.2639	197246.5111	306908.8933	318801.4507	317938.2723	182574.6659	147255.7355	161720.9131	162011.9818	184460.4668	163378.8347	1.640433161	0.714076813	0.000774691	1	1.355338869
Com_944_neg	L-(-)-methionine	C5 H11 N O2 S	149.05075	1.227	Full match	No results	No results	300463.0799	203011.8388	243323.2323	251724.3749	218388.5254	213939.6156	236960.4058	206010.4035	214144.241	239392.9367	242999.9696	236622.2914	1.039763982	0.056256086	0.633006775	0.416666667	0.098570524
Com_951_neg	3-phosphoglyceric acid	C3 H7 O7 P	185.99255	0.912	Full match	No results	No results	255953.5704	210132.374	278728.0381	327053.7509	267233.7718	313795.388	150178.7276	176281.395	147532.4178	187463.7616	147654.5274	157216.9435	1.710493002	0.774412202	9.14E-05	1	1.488388375
Com_952_neg	Acetylcarnitine	C9 H17 N O4	203.11528	6.457	Full match	No results	No results	203033.9635	218210.7348	215305.968	249236.3127	234769.0063	258383.3796	278024.3415	286348.4494	292669.0418	333824.0712	300909.5917	308454.2948	0.765979639	-0.384622051	0.000261049	1	0.753299935
Com_95_neg	Phenylacetaldehyde	C8 H8 O	120.05726	10.307	Not the top hit	Full match	No results	32643.87175	23941.07372	29476.54584	30223.54067	22752.06742	24209.66433	1989549.741	12733905.63	11402829.66	11747667.68	10736682.1	11669812.7	0.002708121	-8.528491926	3.42E-06	1	16.17246164
Com_960_neg	"Methyl (2E,4R,5S,6E)-7-(2-acetyl-1,3-thiazol-4-yl)-3,5-dimethoxy-4-methyl-2,6-heptadienoate"	C16 H21 N O5 S	339.11564	1.045	Full match	No results	No results	221037.5114	158099.3204	153381.3149	188253.3136	169772.9651	189995.1929	184691.1308	199913.0227	183623.2595	139717.8848	156194.5858	161598.7152	1.053425911	0.075088851	0.521871156	0.611111111	0.145934773
Com_963_neg	"(3beta,8xi,9xi,14xi,16xi,17xi,25S)-26-(L-Allopyranosyloxy)-22-hydroxyfurostan-3-yl (4xi)-6-deoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-[(4xi)-beta-D-ribo-hexopyranosyl-(1->2)]-D-allopyranoside"	C51 H86 O23	1066.55287	11.49	Full match	No results	No results	104360.3188	218066.4694	249493.8597	235820.1266	251343.6073	293515.2924	266737.4567	227679.2541	268350.6365	259509.117	239482.3478	238512.9857	0.901569753	-0.14948898	0.370614752	0.638888889	0.425399471
Com_971_neg	Methyl undecenate	C12 H22 O2	198.16151	12.712	Full match	No results	No results	153914.371	161440.1721	169582.3686	201061.6519	179569.1484	177305.29	304705.1784	287534.6365	301364.8055	323629.0775	262419.7139	260875.3062	0.599170236	-0.738962137	1.84E-06	1	1.436318721
Com_972_neg	sultiame	C10 H14 N2 O4 S2	290.03911	0.938	Full match	No results	No results	115133.2859	135894.3046	116297.5351	94858.27965	101726.747	85862.51591	131854.9189	125502.2257	124557.7597	134388.9685	124691.3061	96631.89445	0.880895905	-0.182956549	0.144220414	0.75	0.378930275
Com_973_neg	2-METHYLTHIOETHANOL	C3 H8 O S	92.02924	12.891	Full match	No results	No results	47650.76996	44954.99371	37548.41422	37780.49383	34435.23613	34292.31627	37500.94075	33672.77313	36856.74492	74634.71711	33324.81634	32585.04619	0.952075581	-0.070851988	0.954764488	0.722222222	0.023473722
Com_977_neg	N-[1-(Dihydroxyboryl)-3-(methylsulfanyl)propyl]-N~2~-(3-pyridinylcarbonyl)lysinamide	C16 H27 B N4 O4 S	382.18304	8.504	Full match	No results	No results	208325.4643	236586.0195	262645.2783	282801.4163	239254.9525	266416.1108	287714.415	274110.5775	212290.7652	234677.9905	232637.7532	232911.8574	1.014708842	0.021065823	0.817970917	0.583333333	0.054534395
Com_97_neg	N-glycoloyl-D-mannosaminolactone	C8 H13 N O7	235.06833	0.971	Full match	No results	No results	8567832.871	8828703.254	8972055.154	9324098.367	8098005.922	8380673.184	8666791.917	8336024.271	8692580.406	8321480.754	8009874.223	8393585.778	1.034728673	0.049252513	0.200024857	0.722222222	0.09433617
Com_984_neg	Abietic acid	C20 H30 O2	302.22366	14.591	Partial match	Full match	No results	228510.1796	171558.9678	199251.877	213682.9705	139269.3418	135935.7244	216112.0655	189497.5291	217829.1619	198256.1414	181726.4483	196653.378	0.906784419	-0.141168494	0.267418784	0.611111111	0.334316144
Com_987_neg	2-METHYL-2-THIOPSEUDOUREA	C2 H6 N2 S	90.02519	1.034	Full match	No results	No results	74829.52342	70080.80535	81066.35406	73541.66004	67555.9854	51238.26523	34032.48781	80406.54671	69507.51011	76588.10417	40878.58642	74213.90901	1.113637819	0.15528011	0.393750203	0.444444444	0.430305129
Com_989_neg	Syringaldehyde	C9 H10 O4	182.05752	0.597	Full match	No results	No results	171244.867	169404.421	197873.7825	205966.7433	182455.4328	150559.8847	175381.3908	176439.1466	241770.8212	189665.3231	190673.7301	205151.2447	0.913851153	-0.129968895	0.214701885	0.694444444	0.250602268
Com_991_neg	trimethobenzamide	C21 H28 N2 O5	388.19827	10.823	Full match	No results	No results	181669.0093	167543.0775	180751.4165	219496.268	259084.6604	203478.9403	197337.01	255891.8456	259386.654	262119.8061	180090.8328	231627.2558	0.874189762	-0.193981612	0.171821072	0.722222222	0.38620481
Com_992_neg	"2,5-di-tert-Butylhydroquinone"	C14 H22 O2	222.1614	11.308	Partial match	Full match	No results	250046.476	253984.8143	262866.8333	257895.7566	227211.7716	234801.4066	231104.7196	240542.9846	253394.9139	237031.5236	256358.1054	232499.3024	1.024725845	0.035237983	0.435365473	0.638888889	0.067378977
Com_994_neg	"5-(1,2-Dihydroxyethyl)-2-(hydroxymethyl)-4H-pyran-4-one"	C8 H10 O5	186.05254	0.643	Full match	No results	No results	207108.6316	235540.5272	219836.0219	257273.3649	273347.6632	230206.4259	270962.1013	261307.9634	280625.1761	289923.2779	226310.6209	224401.1007	0.916179549	-0.126297736	0.184545092	0.722222222	0.243883893
Com_999_neg	D-Ribulose 5-phosphate	C5 H11 O8 P	230.01819	0.963	Full match	No results	No results	96022.76505	157871.693	91572.20043	93340.72664	127420.8886	94248.03432	139860.2364	124921.533	119468.4212	148054.9834	128853.4588	122923.7172	0.842355791	-0.247498373	0.095908266	0.75	0.535272275
Com_99_neg	D-(-)-Glutamine	C5 H10 N2 O3	146.06885	1.029	Full match	Full match	No results	916015.2855	718068.0102	594737.2877	825479.3453	700466.6706	784440.534	683234.684	823780.4164	844368.3852	608934.9453	647256.2623	873403.1619	1.01299477	0.018626726	0.880282602	0.472222222	0.050868887