ID	Name_des	Formula	Molecular Weight	RT [min]	mzCloud_Results	mzVault_Results	MassList_Results	pos_Lam1	pos_Lam11	pos_Lam12	pos_Lam4	pos_Lam5	pos_Lam6	pos_Lam7	pos_Lam8	pos_Con1	pos_Con11	pos_Con2	pos_Con4	pos_Con5	pos_Con6	pos_Con7	pos_Con9	FC	log2FC	Pvalue	ROC	VIP	Up.Down
Com_743_pos	Isophorone	C9 H14 O	138.1048	11.994	Full match	No results	Full match	39806576.55	29051943.25	30084412.56	56489999.91	50359765.42	34481776.74	34973562.36	24999237.51	334808132.2	324606623.5	320307685.4	253092049.5	273844241.3	210251034.3	317615107.1	201608368.7	0.134270744	-2.896783101	4.65E-10	1	1.61823628	down
Com_3598_pos	"3,5-di(2-furylmethylidene)tetrahydro-2H-pyran-4-one"	C15 H12 O4	256.07402	9.85	Full match	No results	Full match	819728.8019	808166.5874	805004.7981	485790.5565	877126.1901	304817.828	232068.8191	637557.511	9193532.399	19518454.08	9470958.937	10636898.85	22796600.21	9294835.544	13417658.15	4024671.986	0.050534608	-4.306584464	1.85E-08	1	2.369811938	down
Com_1384_pos	D-(+)-Camphor	C10 H16 O	152.12046	12.617	Full match	No results	No results	15786699.7	11685484.4	14133959.82	21402136.18	14302912.5	16792537.39	16679987.74	12661066.27	128977064.6	78037857.81	95429509.98	99213916.01	109494938.7	96509572	129066167	44346693.63	0.15804458	-2.661596536	5.35E-08	1	1.450960824	down
Com_1170_pos	"10E,12Z-Octadecadienoic acid"	C18 H32 O2	280.24068	14.668	No results	No results	Full match	116085214.8	131540341.4	132363597.5	186202832.7	134399406.4	144061473.2	104904415.5	185642043.5	10609343.76	18085868.96	14151980.08	19743147.5	26354324.89	36965689.8	23999752.59	22576473.48	6.581377624	2.718389603	1.03E-07	1	1.541064421	up
Com_763_pos	4-Ethylbenzaldehyde	C9 H10 O	134.07345	11.228	Full match	No results	No results	29334927.85	18167661.53	23531835.21	26670256.28	34617037.52	17057261.6	14482160.76	12134986.24	136616314.6	133456590.2	112709754.7	274418088.6	235045436.2	230537345.1	255581153.6	76877716.19	0.120939389	-3.047643897	1.48E-07	1	1.664634655	down
Com_799_pos	Asparagine	C4 H8 N2 O3	132.05379	2.621	No results	No results	Full match	222999308.6	63120730.85	74100539.57	188303638.6	240542865.9	122581279.4	201775995.7	62664475.9	8669055.016	6304019.204	8332896.494	8110229.29	16995296.26	9448505.45	10950352.52	15127183.8	14.01147642	3.808537078	3.15E-07	1	2.049270764	up
Com_2945_pos	"(3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide"	C29 H44 O9	518.28618	13.649	Invalid mass	No results	No results	4900073.886	2090678.095	3000824.008	3518846.827	3262007.365	2059735.034	1279850.842	1039075.354	17673120.68	18500358.66	17756365.35	19421138.73	27276064.56	27458294.05	37128188.46	8706502.367	0.121613888	-3.039620104	5.08E-07	1	1.713972988	down
Com_4141_pos	"4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one"	C11 H12 O6	240.06808	11.987	Invalid mass	No results	No results	2506733.187	767275.4999	784780.7922	1453025.595	2421912.82	2715883.936	965118.0608	1227448.024	18975062.81	11781360.96	13348551.78	15292026.6	17027936.7	9839988.286	18097880.11	10077329.71	0.112217429	-3.155631333	5.48E-07	1	1.819476727	down
Com_608_pos	"2,6-Di-tert-butyl-1,4-benzoquinone"	C14 H20 O2	220.14687	12.176	Full match	No results	No results	114567212.9	124282568.1	132178927	108046860.3	122117901.2	76608617.91	61174250.73	55421793.62	511888475.5	556671110.2	436572508.3	308234228.2	279802977.2	299563626.1	356782884.1	329373290.9	0.258014532	-1.954475768	5.82E-07	1	1.097222215	down
Com_1413_pos	ÎÛ-Nonanolactone	C9 H16 O2	156.1154	10.887	No results	No results	Full match	13640482.27	2953978.059	10710961.32	10038149.75	15539032.72	5957307.073	5288838.629	4452192.688	46483807.92	60201743.76	58576761.4	102355106.5	86081103.95	91131460.89	125364090.2	42018014.31	0.112021542	-3.158151897	8.99E-07	1	1.80886355	down
Com_360_pos	"3,5-Dimethoxybenzoic acid"	C9 H10 O4	160.07403	9.055	Invalid mass	No results	No match	64278206.1	51551355.34	72230458.56	59989730.22	52137621.47	35246596.21	35430198.12	44125788.44	585503350.2	455906911.5	491452915.6	579592850.8	694921993.9	294271285.4	610145559.7	138856354.5	0.107771369	-3.213954136	9.86E-07	1	1.726760237	down
Com_585_pos	Dihydrothymine	C5 H8 N2 O2	128.05892	3.657	Full match	No results	No results	342551140.1	80092103.75	93064209.12	99279884.04	352331534.3	96249470.95	130238104.6	103518837.7	9141996.49	7094915.322	6971064.075	6667500.289	9871242.475	7357122.334	7261375.163	8611120.389	20.60020249	4.364586613	1.27E-06	1	2.298301613	up
Com_581_pos	Isohomovanillic acid	C9 H10 O4	160.07403	8.792	Invalid mass	No results	No match	46688393.89	66294243.98	68344372.5	45124048.48	48026661.26	26948667.53	23063233.65	38189777.86	238755622.7	294182517.2	242835925.2	399471593.6	376638998.2	173224947.9	382311028.6	98939431.26	0.164379063	-2.604901544	1.34E-06	1	1.423916621	down
Com_815_pos	"N3,N4-Dimethyl-L-arginine"	C8 H18 N4 O2	202.14344	2.401	Full match	Full match	Full match	223148007.6	85927535.21	96344078.49	48515034.57	206929059.8	78374003.82	119562257.1	78406895.88	2971148.489	1508204.627	2581727.567	4291809.89	7469243.39	10726674.7	4475300.756	19578937.74	17.48420887	4.127980613	1.56E-06	1	2.435829166	up
Com_2350_pos	Hydrocortisone 17-valerate	C26 H38 O6	446.26641	13.438	No results	No results	Full match	17142363.88	14805721.89	10875003.45	23453467.93	18290661.36	15317615.95	11138844.98	7825018.897	67109075.9	67423388.2	61897260.29	47293839.08	49622708.57	43750496.94	50413966.08	48243557.43	0.272742461	-1.874388773	1.71E-06	1	1.06903581	down
Com_2980_pos	"2,6-Dimethyl-ÎÛ-pyrone"	C7 H8 O2	124.0528	8.765	Full match	No results	No results	5277807.877	8474983.67	8564240.372	6601805.985	6055357.73	5355641.924	5665090.912	5424545.449	23725124.23	30304716.32	25654366.49	30378430.28	32865316.06	15175982.88	35227313.86	13080171.38	0.249111573	-2.005136048	1.91E-06	1	1.082807123	down
Com_1221_pos	"1-(4-methyl-2-morpholino-1,3-thiazol-5-yl)ethan-1-one"	C10 H14 N2 O2 S	226.08232	9.777	Invalid mass	No results	No results	680264.6246	545740.59	631881.6497	497777.1849	375047.6133	466773.9374	3857868.811	1909609.722	12583905.65	9377690.032	14612247.71	16190704.29	138474850.3	11627927.93	15513392.17	15060353.5	0.038403543	-4.702616789	2.70E-06	1	2.5156891	down
Com_1873_pos	"trans,trans-2,4-Heptadienal"	C7 H10 O	110.07343	9.076	Full match	No results	No results	7796272.669	9195587.77	10439051.63	9866778.442	8674862.937	7409614.961	9229016.999	7830377.597	38125355.63	46606150.03	38487463.61	62192738.1	73498282.33	35463824.45	59068726.83	21221143.1	0.188012786	-2.411097319	2.91E-06	1	1.289920802	down
Com_813_pos	Phenylpropiolic acid	C9 H6 O2	146.03719	9.686	No results	No results	Full match	15329477.8	9763329.418	8781384.078	23171813.73	23200833.94	17197409.69	8529833.741	5160889.879	144852361.3	36874365.52	70517641.5	142735080.6	258466662	93233102.63	109434550.5	74949702.15	0.119363477	-3.066566633	3.02E-06	1	1.678353202	down
Com_589_pos	(S)-(-)-2-Hydroxyisocaproic Acid	C6 H12 O3	132.07893	7.709	No results	No results	Full match	91831449.85	30559943.83	33739937.4	65662437.96	91194009.45	39436009.3	31923810.62	34803689.42	392599077.4	95450714.79	301692664.5	373358977.1	212414361.4	329915647.8	432538034.3	305431641.2	0.171544199	-2.543347754	3.21E-06	1	1.425060235	down
Com_932_pos	Glycine anhydride	C4 H6 N2 O2	114.04323	2.772	Full match	Full match	Full match	75113814.01	49590430.77	53176832.98	121446579.8	72295942.4	73843042.21	433330858.7	57099740.79	4535696.148	3811994.458	3668646.383	4264911.207	6205753.664	4762652.571	4201109.239	5452528.993	25.36080588	4.664528685	3.55E-06	1	2.356790665	up
Com_593_pos	trans-3-Hexenoic acid	C6 H10 O2	114.06835	7.695	Full match	No results	Full match	89506726.73	29846671.76	32495091.22	65582152.82	88550840.74	38277699.6	28684682.4	33782531.24	387154827.5	92013976.33	298557294.5	369082242.9	208790641.3	326159768.1	428220759.4	301551800.5	0.168658974	-2.567819012	3.65E-06	1	1.441022734	down
Com_119_pos	Creatine	C4 H9 N3 O2	131.06979	2.428	Full match	Full match	Full match	620904272.7	1030323502	1095014977	598421596.6	446851356	1941061379	3214060710	3970886787	35459382.87	48493736.83	16985138.58	23047480.92	98965321.96	46756993.36	97251314.12	263349800.9	20.49394996	4.357126168	4.03E-06	1	2.483368802	up
Com_4695_pos	2-Aminooctanoic acid	C8 H17 N O2	159.12636	7.165	No results	No results	Full match	1521143.057	1845679.086	2147627.384	3029880.427	1619502.011	1346047.984	657344.7997	589733.2891	9287558.256	7937327.318	7573028.978	12672173.36	13271778.97	5398018.06	14529027.99	5769981.924	0.166890927	-2.583022568	4.54E-06	1	1.482380514	down
Com_3318_pos	"5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one"	C6 H8 O4	144.04016	2.396	Invalid mass	No results	No results	6029793.491	6817430.431	7671218.981	2561194.192	8713698.169	7832590.95	40086800.92	40210045.98	231210.4069	218534.1019	235377.0243	254312.1007	319020.708	284452.6296	222474.3495	562956.6191	51.50574195	5.68666137	4.80E-06	1	2.855196719	up
Com_1491_pos	Methyl dihydrojasmonate	C13 H22 O3	226.15745	12.808	Full match	No results	No results	15874641.08	6009137.064	6800867.696	10090893.41	18331622.07	14622314.88	17485783.55	3562413.327	68011859.71	29917702.34	67191258.21	98106908.87	103697590.7	88992919.93	116878259.1	49722001.6	0.149036009	-2.746267145	5.14E-06	1	1.569537525	down
Com_1102_pos	"6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2H-pyran-2-one"	C15 H14 O5	274.08466	9.842	Full match	No results	No results	23162264.45	6920707.23	11726614.68	9830858.383	19348035.16	2899332.073	4088426.494	9670888.204	259250659.3	209820324	210948339	71990576.39	124921787.3	25893793.01	106856868.6	92625847.77	0.079512361	-3.652677039	6.70E-06	1	2.035873503	down
Com_3274_pos	3-methyl-5-oxo-5-(4-toluidino)pentanoic acid	C13 H17 N O3	235.12146	7.818	Full match	No results	No results	22239397.99	25912936.73	29473044.99	34597823.44	25010244.78	16171323.36	6057609.088	6091868.874	2283966.107	2743713.407	1569160.574	1043335.149	2133064.272	1567629.81	1395344.998	3331217.512	10.30371568	3.365092784	6.76E-06	1	1.798749819	up
Com_5350_pos	Resiniferatoxin	C37 H40 O9	666.22999	10.789	Invalid mass	No results	No results	2773394.724	1000337.737	2062436.683	1198675.33	2211022.083	596346.7629	601190.5137	1034978.558	12915765.44	8703787.759	10788996.06	9959681.979	9139685.272	5116801.368	5316420.156	5325109.526	0.170641039	-2.550963437	6.86E-06	1	1.488311895	down
Com_5797_pos	5-Methyl-dl-tryptophan	C12 H14 N2 O2	218.10593	9.454	No results	No results	Full match	2433333.604	1272703.531	1504940.312	2538207.468	2415303.04	1733736.479	1808767.834	1520139.629	12135780.95	7977126.924	9012905.526	8295266.076	3078647.163	5865506.429	8148067.184	5247250.983	0.2548024	-1.972549227	7.11E-06	1	1.062051432	down
Com_8249_pos	Hydrocortisone 21-acetate	C23 H32 O6	404.21819	13.503	No results	No results	Full match	868606.5276	435549.175	459596.595	983181.5687	769859.1661	542672.4246	345725.8741	190112.4843	3589372.127	4066136.013	2637654.289	2872264.413	3333973.5	2457672.469	3678370.384	1788910.744	0.188144334	-2.410088249	7.90E-06	1	1.406486634	down
Com_3834_pos	3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide	C18 H27 N O4	321.19458	9.035	Full match	No results	No results	2180005.337	4750988.66	2358181.216	1380365.155	1472685.636	977556.4564	645856.7494	1207380.164	10550710.47	7044432.944	9910625.727	19909563.03	16759842.01	5376103.954	18807904.19	7580276.52	0.156067374	-2.679759125	8.35E-06	1	1.540078202	down
Com_1444_pos	Ï«-Estradiol	C18 H24 O2	272.17406	8.958	Invalid mass	No results	No results	19709599.55	16249174.61	23911331.16	24485211.58	20073438.63	11314012.77	5237469.047	8752205.331	183322426.6	120857341.5	98937144.86	47267734.5	54976628.98	58186128.55	67256254.88	69883752.64	0.18515024	-2.433231674	1.11E-05	1	1.362197017	down
Com_382_pos	Caprolactam	C6 H11 N O	113.08439	2.478	Full match	No results	No results	365163678.5	302915407.5	335019219.8	936984702.1	418076732.3	454700879.5	54809176.42	121715540.9	11691299.77	10229832.38	10696059.84	16330281.1	9774010.979	14599832.67	16525904.13	13189131.53	29.01291891	4.858623544	1.14E-05	1	2.51411379	up
Com_244_pos	"(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid"	C11 H20 O4	216.13643	10.911	Full match	No results	No results	101520698.6	16071201.72	68714765.77	55279869.82	83441410.39	27018000.91	8208683.733	13076828.15	368562897	488606334.6	421859294.9	768020109.5	739458486.7	796349622.7	1266427944	322498443.3	0.072186217	-3.792132791	1.47E-05	1	2.293858563	down
Com_4458_pos	N1-(2-amino-2-oxoethyl)-2-(isopropylthio)acetamide	C7 H14 N2 O2 S	212.05658	10.125	Invalid mass	No results	No results	1275760.995	307165.044	361753.3343	301889.73	1181478.707	311765.0119	323277.8744	827598.2412	8171549.431	11710958.56	8766360.368	13416491.96	12000462.2	1093344.177	16243717.45	3083113.111	0.065659172	-3.928859623	1.69E-05	0.96875	2.130468323	down
Com_151_pos	Histamine	C5 H9 N3	111.07988	2.169	Full match	Full match	Full match	1741044314	827516807.9	801580908.2	1324048151	1829345671	718968069.5	14533625.34	880270593.5	3985274.833	3266822.69	2028153.126	6973006.34	7042046.763	23523652.18	8962339.898	6860787.584	129.9016204	7.021275617	1.92E-05	0.984375	3.730833391	up
Com_1300_pos	Biotin	C10 H16 N2 O3 S	244.08873	9.037	Full match	Full match	Full match	14818119.96	10845366.78	16351188.65	4248863.335	14717898.65	2173538.235	2012522.305	3742163.576	86383149	91459298.71	63443455.38	51105175.4	125823646.2	45408675.62	141365232.8	102656108	0.097378893	-3.36024709	2.48E-05	1	2.046289456	down
Com_1723_pos	"N1-(1H-1,2,4-triazol-3-yl)-2-hydroxybenzamide"	C9 H8 N4 O2	204.06151	2.375	Invalid mass	No results	No results	31135812.55	42788678.93	41093715.42	13870361.32	39215398.31	54244916.8	174724917.6	97320911.94	8293039.339	9696254.299	6466638.009	4267840.75	2052963.355	1302641.105	607064.4061	1719226.474	14.3695718	3.844945166	2.58E-05	1	2.224816359	up
Com_4973_pos	"(1E)-5-hydroxy-1,7-diphenylhept-1-en-3-one"	C19 H20 O2	318.09802	13.154	Invalid mass	No results	No results	1355146.755	1572588.543	1626174.158	1941162.282	1927842.339	1935938.116	2039802.535	1517053.231	7421411.425	2793467.142	6396708.547	11246082.29	11760720.99	8420348.48	11530485.76	5252998.779	0.214674956	-2.219774199	3.54E-05	1	1.168414486	down
Com_1569_pos	Sedanolide	C12 H18 O2	194.13119	13.16	Full match	No results	No results	13889400.45	8118195.655	9241491.736	13259337.99	16943212.95	18858333.4	29993534.87	6078763.275	48928380.16	27914425.98	39059519.36	74480479.72	96494101.47	77296968.24	108090047.4	37854866.39	0.22814739	-2.131961944	3.61E-05	0.984375	1.196207563	down
Com_266_pos	2-Oxindole	C8 H7 N O	133.05306	9.743	Full match	No results	Full match	9856655.277	1934923.507	2553892.461	116610146.3	10752673.53	64150056.14	4354531.816	3529771.104	1068389597	689628692.4	861189629.2	969350301.8	982059427.7	468319512.8	1098915889	1032464654	0.02980937	-5.068090327	4.53E-05	1	3.617141706	down
Com_91_pos	Tiglic acid	C5 H8 O2	100.05264	2.48	No results	No results	Full match	2962349748	3692628096	4218015398	2951478178	3308210410	1657755908	731301812.7	694025071.3	324933626	263567484.2	214970279	265044980	340991244.7	222036352.4	353601395.8	500145901.3	8.134163154	3.023993928	5.39E-05	1	1.572306765	up
Com_4687_pos	5-Methylcytosine	C5 H7 N3 O	125.05924	2.476	Full match	No results	Full match	8922410.207	14899852.14	17587435.37	10731409.39	9742616.51	7887489.279	3734120.51	18004451.62	2115885.363	1180245.37	1431651.705	4801606.397	4578204.927	2052797.451	3001715.783	2794627.428	4.167732016	2.059262516	6.27E-05	0.96875	1.147246566	up
Com_294_pos	Isoamylamine	C5 H13 N	87.10501	4.728	Full match	No results	No results	96726278.9	35272632.64	34900133.85	8315663.861	91962331.51	7548633.363	10562262.46	8706879.73	258426961.8	281654183.8	251700243.5	873598473.6	264637445	207819485	781181179.4	257716607.9	0.092546232	-3.433681933	6.96E-05	1	2.173053824	down
Com_641_pos	"2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one"	C19 H18 O6	324.09988	10.252	Invalid mass	No results	No results	85429520.73	70158779.9	105241663.3	46320637.36	69583084.84	25429350.54	11251292.07	32714316.77	572676975.8	425691728.7	454431307.4	187223367.7	293338391.8	111251970.5	231325934.2	283587768	0.174301177	-2.520345785	8.39E-05	1	1.472781695	down
Com_1333_pos	11-Oxoetiocholanolone	C19 H28 O3	286.18855	15.918	Invalid mass	No results	No results	33717861.46	14226537.06	12958246.29	21641817.11	46194003.35	19136595.73	6188751.167	10878784.26	117474600.4	51550820.71	60326214.87	68492594.24	123884431.8	86405337.52	64461400.68	125262318.7	0.236355624	-2.080968903	8.58E-05	1	1.249108763	down
Com_1655_pos	ÉÇ-Estradiol	C18 H24 O2	272.17336	15.73	Invalid mass	No results	No results	28983349.68	10764211.16	12894004.45	18368857.02	31557755.89	10435450.66	7147080.19	10881828.46	66025702.93	70013015.34	47472399.13	36077137.21	79140911	39461408.7	29220071.36	106072604.5	0.276741653	-1.853388289	9.26E-05	0.984375	1.060032211	down
Com_2348_pos	"ethyl 2-[4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl]acetate"	C12 H14 N2 O3 S	266.07055	9.041	Invalid mass	No results	No results	7722072.03	5879222.044	8096142.179	2193730.151	6889126.316	944575.1088	714793.2473	1340880.757	40774803.54	42209884.03	28413869.28	46755672.98	49502474.1	23007239.63	54895208.53	43221194.29	0.102745016	-3.282859687	9.88E-05	1	2.090957645	down
Com_4166_pos	"3,3-dimethyl-5-oxo-5-[(3-phenyl-1H-pyrazol-5-yl)amino]pentanoic acid"	C16 H19 N3 O3	323.12224	2.496	Invalid mass	No results	No results	3582604.712	3871197.065	7285820.909	4713780.283	3092448.801	3212274.417	1825868.547	1730876.262	25165427.07	24649903.64	17988828.94	5318718.319	8079256.222	8870355.556	14545708.62	19200017.35	0.236757337	-2.078518962	0.000106299	0.984375	1.12802394	down
Com_43_pos	Stercobilin	C33 H46 N4 O6	594.34252	10.736	Full match	No results	No results	1184063519	251171079.7	342560361.3	225080365.3	1418455731	138446486.3	108336788.5	40429163.4	11272998714	12676318915	7905231862	2603133339	1752601123	2480506395	3018467160	3462591589	0.082098554	-3.606499377	0.000107065	1	2.274102921	down
Com_3406_pos	(R)-Equol	C15 H14 O3	242.09473	11.697	Full match	Full match	Full match	1150021.588	558435.905	640465.7587	688131.5356	1528234.107	597832.0324	793653.5769	561739.6087	3532645.281	4695281.692	3748872.799	19805830.66	21692550.26	4992966.318	28103605.13	2759307.023	0.072970299	-3.776546821	0.000123006	1	1.829246768	down
Com_142_pos	5-Aminovaleric acid	C5 H11 N O2	117.0792	2.373	Full match	Full match	Full match	1413302591	2290500744	1985369773	3111760159	1732647027	1691663735	289254407.8	680082016.4	243161891.1	388454716.5	107854884.5	264041474.1	258315494.5	185175894.9	214637935.3	321194659.3	6.654395083	2.734307524	0.000147584	0.96875	1.421728981	up
Com_4664_pos	"1,3-dimethyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-ol"	C9 H8 F3 N3 O	253.04144	9.703	Invalid mass	No results	No results	5219609.043	1522309.975	4791194.004	6513506.762	5252950.961	3625562.139	1514054.958	1755270.38	20625896.86	17267879.9	17332843.8	8612098.479	12266949.18	7879070.442	11617834.17	13921837.52	0.275687019	-1.858896755	0.000166296	1	1.117093748	down
Com_1267_pos	"(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol"	C14 H20 O6	266.11366	10.568	Invalid mass	Invalid mass	No results	27263617.97	28084316.66	33073966.44	25395899.13	26187165.86	12588249.8	4501662.568	6425184.065	67845619.05	88766890.49	63340950.72	128768539.1	113899036.3	118810233.1	145789338.2	49053865.29	0.210647224	-2.247099193	0.00019505	1	1.355837633	down
Com_6772_pos	AL 8810 Methyl ester	C25 H33 F O4	438.22403	12.054	Invalid mass	No results	No results	1350320.16	2191557.895	2499684.05	1572377.844	1169293.454	855512.1253	473830.9001	460624.2801	5688300.506	6107108.621	5104728.657	4430600.085	4884315.531	4471871.202	6312419.636	4131672.267	0.257061498	-1.959814553	0.000204645	1	1.2073758	down
Com_114_pos	2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid	C10 H18 O4	202.12093	11.998	Full match	No results	No results	672679310.4	76169915.34	88207572.26	562190072.6	537128286.6	226096244	38108352.18	37000290.55	4441000276	3408746873	2971692927	2643105554	2799373964	1882033755	2914993616	2114382080	0.096550087	-3.372578625	0.000223504	1	2.297353307	down
Com_1563_pos	3-oxoindane-1-carboxylic acid	C10 H8 O3	176.04785	9.916	Full match	No results	No results	15073075.3	7309524.335	8165631.607	11665776.9	17851083.14	13263952.21	12119776.58	14539841.04	70587508.7	23646526.95	42508226.91	35799761.15	86471375.56	30624767.42	22415450.36	115447912.1	0.233890768	-2.096093176	0.000245402	1	1.0628277	down
Com_85_pos	Valine	C5 H11 N O2	117.0792	2.475	Full match	Full match	Full match	3324542413	4208211598	4770941847	3450192176	3666942242	1838582980	505018867.9	603106150.6	317851355.3	237313465.4	211105404.7	280511810.3	364723918.7	236446195.4	363285525.3	528859116.2	8.80578187	3.138451107	0.000272509	0.984375	1.585462844	up
Com_2172_pos	L-Dopa	C9 H11 N O4	197.06935	2.585	Full match	No results	Full match	17838176.56	12353989.21	17460645.21	3843156.557	17686212.82	5141710.21	3995957.297	4676669.963	63483552.85	83542546.69	47514805.4	20133817.16	34804448.16	28239105.18	22337516.57	40712102.56	0.243557328	-2.037666705	0.000309063	1	1.210709133	down
Com_9494_pos	6ÉÇ-Oxycodol N-oxide	C18 H23 N O5	333.16158	10.931	Invalid mass	No results	No results	100635.8456	104703.6757	118890.3531	213342.3174	98990.49661	130929.0319	106398.3669	74042.38947	418346.3373	419977.7606	334216.3305	1309663.529	1752033.761	1198848.391	2344915.772	225017.9049	0.118446849	-3.077688275	0.000327635	1	1.495785712	down
Com_788_pos	Glucose 1-phosphate	C6 H13 O9 P	260.03022	2.515	Full match	Full match	Full match	29770471.71	7828927.225	10432576.08	8536523.891	34531371.31	11286721.51	6722467.496	21055949.6	52081044.58	53604838.77	35883031.12	46550134.74	76502117.77	75158898.39	36369073.92	313751623.4	0.188672076	-2.406047182	0.000356433	1	1.261139475	down
Com_280_pos	N-Methylhydantoin	C4 H6 N2 O2	114.04317	3.035	Full match	No results	Full match	127051570	64163347.29	63814041.36	497577536.5	154783362.6	575486601.6	1908711235	81512250.03	14288241.83	10608383.97	11154694.08	14241951.19	14068329.57	17588116.16	17228812.04	12463443.28	31.10926722	4.959272507	0.000392517	1	2.173614776	up
Com_3377_pos	3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol	C15 H16 O3	244.10649	2.429	Invalid mass	No results	No results	6116028.014	1558098.239	1986146.907	2372173.666	7051424.736	2347174.487	6459496.143	1651347.305	16056621.25	11015877.42	6303336.873	9099320.893	25829431.13	10405385.16	9653896.586	10983753.86	0.297358795	-1.749723349	0.000401069	0.96875	1.049352527	down
Com_5676_pos	Carbadox	C11 H10 N4 O4	262.06688	2.38	Invalid mass	No results	No results	2556679.535	10326194.48	11021088.67	2718605.343	3135374.13	5853176.37	15491941.23	4567581.106	2499686.334	1543012.366	2104656.533	778745.2479	732625.0325	1088146.841	250063.5228	1496495.88	5.305284501	2.407430119	0.000403671	1	1.319168752	up
Com_2011_pos	"3-benzyl-4-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one"	C17 H14 O4	282.08978	10.261	Full match	No results	No results	17957654.73	23766363.8	27814708.65	9665471.952	16484676.38	5374569.613	3398216.309	5974335.043	92703674.76	96059413.2	81357318.55	32845613.64	41891741.97	24659184.65	41846005.72	54688671.75	0.236960866	-2.077279277	0.000416581	0.984375	1.257531699	down
Com_532_pos	4-oxododecanedioic acid	C12 H20 O5	244.13172	10.85	Full match	No results	No results	82084183.86	90238902.06	101423414.1	175995399.2	117933999.8	84758156.48	26860626.86	31108258.17	225194739.9	209397912.5	168132532.1	421823950.4	391548348.4	400208135.3	491132785.4	163456463	0.287508364	-1.798324169	0.000423069	0.96875	1.054330188	down
Com_2882_pos	Phosphoethanolamine	C2 H8 N O4 P	141.01971	2.329	No results	No results	Full match	13587154.19	32128616.38	45529335.96	11826147.76	15770808.09	6574498.426	4946637.605	8313458.197	1912222.038	1475164.873	2003846.357	4233262.702	2786316.371	4777710.698	7007820.703	2515007.331	5.191675113	2.376200105	0.000528734	0.96875	1.212050007	up
Com_1239_pos	Rosmarinic Acid	C18 H16 O8	360.08518	6.601	No results	No results	Full match	14525451.45	9088950.639	9908154.717	8978406.12	14084146.34	4354843.186	3052447.109	10154776.47	174973463.6	148497131.1	176168294.5	31375702.08	41722870.45	10758429.95	31639813.54	71168979.14	0.108038278	-3.210385549	0.000538468	0.96875	1.580873721	down
Com_381_pos	N-Acetyl-D-galactosamine	C8 H15 N O6	221.09038	2.495	Full match	Full match	Full match	72439471.41	70161268.8	84103461.64	37383336.99	84616506.76	45831258.6	41121258.7	30673064.02	143335682.2	128348410.7	189541021.4	218033776.3	579327908.7	92502146.37	214436481.4	771827848.2	0.199511829	-2.325453809	0.000563682	1	1.140028778	down
Com_393_pos	Indole-3-lactic acid	C11 H11 N O3	205.07439	9.702	Full match	Full match	Full match	154754498.8	752799643.6	788486040.9	32716598.7	180142689.5	20211092.31	57832619.53	488949595.2	12363277.86	23075458.63	10628433.72	8139291.038	6568766.242	4046134.081	10343551.02	11657206.04	28.51684361	4.833742401	0.000618731	0.984375	2.216706481	up
Com_1988_pos	"7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one"	C19 H22 O3	298.15867	13.366	Invalid mass	No results	No results	9743305.662	768044.2325	811052.7924	9786356.26	7712905.989	5713527.071	1205898.305	810249.9734	19225861.3	20393677.22	17878678.07	32994852.48	66797289.64	37832426.38	36304587.51	11441025.78	0.150498544	-2.732178567	0.000640168	1	1.83795219	down
Com_1442_pos	N-[1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-methylbutyl]acetamide	C13 H19 N O4	270.15848	7.75	Invalid mass	No results	No results	5106681.224	6677178.889	7213217.089	3589870.468	5197023.379	2927911.442	1433062.133	2383639.963	11764416.77	8129934.986	12709223.29	61192049.74	109937026.2	14628643.16	78999272.89	19216855.44	0.109068374	-3.196695269	0.000649851	1	1.5180019	down
Com_6091_pos	AKB48 N-(4-fluorobenzyl) analog	C25 H26 F N3 O	403.20745	2.547	Full match	No results	No results	6084249.055	2976777.94	4157653.679	1279428.306	6830977.159	697547.1428	676786.3134	2963144.428	357288.6351	533692.3696	273536.5145	290100.9584	616342.9604	316189.2837	324650.7123	1063493.671	6.79855834	2.76522885	0.000735984	0.96875	1.380822822	up
Com_1353_pos	"4-methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one"	C17 H16 O4	284.10539	11.808	Full match	No results	No results	20980920.85	13023421.51	20106429.71	17516476.37	20927770.67	12341635.74	6690338.997	3338237.639	201906806.7	143383156.5	141577331.9	42954562.13	32672502.51	18464884.3	64824513.87	39858146.67	0.167616989	-2.576759713	0.000776983	0.953125	1.337625745	down
Com_4344_pos	Isobutyryl carnitine	C11 H21 N O4	231.14759	8.695	No results	No results	Full match	3640750.298	3555115.617	4122603.773	4071922.456	2927103.742	2107195.134	1235662.657	1064134.049	22815007.72	22567792.69	16658190.04	5004558.014	5230503.913	4368599.123	6697017.742	14840996.49	0.231451118	-2.111220565	0.000788929	1	1.099429529	down
Com_5272_pos	N-Acetyl-D-phenylalanine	C11 H13 N O3	207.08985	8.532	No results	No results	Full match	5750990.114	12242817.3	12919340.6	875266.2473	5619242.262	1544499.918	3994085.038	2434614.384	708069.4614	899553.3432	553756.4373	405024.3828	1336019.506	435654.6887	477174.3736	1435185.623	7.260428341	2.860054665	0.000843564	0.953125	1.397773631	up
Com_2649_pos	"(3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one"	C15 H12 O4	256.07405	10.407	Full match	No results	Full match	3592892.924	4061474.993	4182999.472	2845000.896	3935298.522	1917203.474	1844735.776	2883861.104	65293408.22	49166631.05	51017916.57	7615264.59	17962199.76	5474906.542	10010785.68	10160459.41	0.116581836	-3.100585065	0.000884884	1	1.450620453	down
Com_7885_pos	"2,3-Dinor-TXB2"	C18 H30 O6	342.20525	13.133	No results	No results	Full match	240595.6204	183801.5494	159491.5724	253337.6088	186127.6992	229659.161	269540.0598	171096.4636	661320.0756	487652.5472	468430.2732	1145550.966	1180390.105	877091.6839	4191369.661	367261.7785	0.180577633	-2.469308889	0.001090782	1	1.126644245	down
Com_358_pos	"1,5-Diaminopentane"	C5 H14 N2	102.11594	2.068	No results	No results	Full match	543441374.8	185860728.3	181996140.6	997208874.3	493204353.6	457025134.2	2305140.674	42654235.04	4626006.197	723495.4986	1806718.752	4771775.369	1451991.836	9501022.275	4804596.871	77982598.31	27.47937261	4.780277161	0.001129581	0.90625	2.873741994	up
Com_4957_pos	"3-(4-nitrophenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine"	C15 H10 N6 O2	306.08568	6.882	Full match	No results	No results	1454458.921	1060683.694	1437813.064	1132208.055	1688538.645	974351.1843	572545.4333	2322849.288	12612808.32	15225724.02	8976575.681	2815597.288	2231930.611	2064521.885	3187476.119	13904747.45	0.174427338	-2.51930192	0.00128269	0.96875	1.209057644	down
Com_345_pos	ÎÛ-Aminobutyric Acid	C4 H9 N O2	103.06359	2.599	No results	No results	Full match	636109705.2	407646838.4	537665605.3	57499111.78	580404683.9	32279558.46	19187195.36	39249195.36	3962135.894	2586383.676	3315436.57	14449075.71	9610396.471	18585063.44	22192384.74	38289580.14	20.44457525	4.353646185	0.001301389	0.953125	2.117492149	up
Com_770_pos	Acetylcarnitine	C9 H17 N O4	203.11628	10.209	No results	No results	Full match	40661096.24	322284117	340992206.4	4169248.225	77976906.17	4711552.863	30327759.39	24013240.73	3920617.811	2921040.216	2500896.714	1599767.087	1548011.494	1409330.453	2950580.049	2118847.008	44.55332807	5.477461298	0.001663925	1	2.288560656	up
Com_4555_pos	Biliverdin	C33 H34 N4 O6	582.24883	12.541	No results	Full match	No results	4826260.617	1997240.426	2682855.127	18143297.24	5639384.301	21085459.06	10491663.78	13736408.18	1769387.469	2175290.626	3288178.75	800447.8627	710772.0299	730630.9325	989873.9498	5694218.385	4.864381558	2.282256397	0.00209879	0.890625	1.250715872	up
Com_1609_pos	D-Pantothenic acid	C9 H17 N O5	219.11113	2.545	No results	No results	Full match	17791013.3	54991754.83	47934089.67	9884820.783	16296039.9	6002761.383	5335745.166	9924788.118	57573785.49	86192154.1	65122077.07	36631917.02	43647571.67	99110321.74	41849853.28	63121553.7	0.340925037	-1.552473544	0.002496725	0.90625	1.093511035	down
Com_1764_pos	Dl-4-Hydroxy-3-methoxymandelie acid	C9 H10 O5	198.05334	3.87	No results	No results	Full match	786622.9186	3186430.784	3681869.201	1156767.208	842832.533	840064.2728	824805.2059	436996.0405	21370055.46	2409542.438	22288208.96	2392381.51	82890494.54	20558591.48	3731191.211	3082628.848	0.074068542	-3.754995254	0.002609692	0.90625	1.678184376	down
Com_9291_pos	T-2 Triol	C20 H30 O7	404.18193	10.462	Invalid mass	No results	No results	836598.1921	1049438.361	1600509.241	1035746.681	760068.4852	218653.5382	237927.5377	167981.9178	3815221.257	3097765.361	2261821.679	1621658.172	1107219.789	1889995.021	1833172.867	2608753.281	0.323922522	-1.626279313	0.002629382	0.984375	1.076640423	down
Com_391_pos	"2,4-dihydroxyheptadec-16-en-1-yl acetate"	C19 H36 O4	328.26199	15.73	Full match	No results	No results	102753825.7	32449772.18	24363486.94	24437023.7	80385153.97	952862323.2	299762286.9	174396892.2	17181150.3	9762589.169	16872769.59	13715495.11	11690771.45	14052423.99	11954326.78	9538811.701	16.14429317	4.012952373	0.002989689	1	1.61949255	up
Com_1218_pos	Taurine	C2 H7 N O3 S	125.01501	2.496	Full match	Full match	Full match	6975895.022	8036982.655	10278500.73	23847842.08	5500497.459	151747202.2	286204963.9	85251848.2	1709344.31	1745541.611	1319129.508	2690031.082	5498343.781	2380481.354	3763324.029	3334179.376	25.75018158	4.6865107	0.002997215	1	1.904172013	up
Com_140_pos	8-Hydroxyquinoline	C9 H7 N O	145.05312	9.39	Full match	Full match	No results	1564370976	702023442.2	683516246.5	1265680133	1690699752	816352719.9	207363424.2	94703974.88	21966329.08	66787165.74	16983567.77	15377583.65	27462921.29	64941703.58	21222622.73	2591376254	2.485639419	1.313617026	0.003616181	0.875	2.031948334	up
Com_459_pos	N-(5-acetamidopentyl)acetamide	C9 H18 N2 O2	186.13737	7.439	Full match	No results	No results	39022840.66	319775623.5	336357195.9	751811157.4	42680375.9	282800358.4	13605708.31	8388484.79	1472895.241	1327155.469	2605336.218	26611293.43	1987319.593	6268150.419	32103350.72	31476376.43	17.27885704	4.110935884	0.00369498	0.90625	2.164505621	up
Com_1324_pos	4-(trifluoromethyl)nicotinic acid	C7 H4 F3 N O2	191.01752	2.369	Invalid mass	No results	No results	88902565.03	4661129.419	5513470.398	53054866.8	102671069.1	101033066.2	256584908.7	45665878.46	12171306.21	6780127.881	10381209.22	13480368	4001436.015	2684120.253	1814267.208	4369712.399	11.81854975	3.562981108	0.004343269	0.875	1.667641579	up
Com_219_pos	N-Acetylhistamine	C7 H11 N3 O	153.09056	2.511	Full match	Full match	Full match	397866173.8	62769724.17	85090616.14	1874768429	406536119.5	1057382903	34239821.78	68956742.35	50002426.97	37405546.81	28086613.92	10528572.72	45949593.17	13157174.57	15734012.5	43084431.43	16.34612478	4.030876748	0.004488561	0.9375	1.723695259	up
Com_558_pos	3-Methylcrotonylglycine	C7 H11 N O3	157.07434	6.132	Full match	No results	No results	4360904.299	7469470.526	7439177.389	6892902.477	4326159.685	5942153.734	7729212.727	5972372.13	31177426.18	27988052.91	46083509.35	316792474	414652390.9	14122392.18	375611062.8	6707744.795	0.04065439	-4.620445054	0.004610548	0.9375	1.834852217	down
Com_4303_pos	Thr-Leu	C10 H20 N2 O4	232.14275	2.623	No results	No results	Full match	3004308.13	4660184.056	2193451.035	880634.866	2852496.435	428412.6089	1226510.597	1427433.081	2482239.436	1906189.261	3434049.697	10168065.1	6267772.107	14814561.42	17280903.59	17212879.16	0.226643847	-2.141501097	0.004629341	0.875	1.151224002	down
Com_1063_pos	3-Methylhistamine	C6 H11 N3	125.0956	2.189	Full match	No results	No results	20848529.36	13485386.55	16690008.55	249163314.5	24885343.22	117939808	7899958.742	7490947.512	4902848.765	3311624.121	2750811.223	5484133.534	5582556.764	3407287.529	5305776	4857536.492	12.87556599	3.686563947	0.004647344	1	1.456120596	up
Com_1094_pos	Octyl hydrogen phthalate	C16 H22 O4	278.15032	13.55	Invalid mass	No results	No results	48335847.21	770529.4427	881056.8482	73209758.44	46633663.54	1004793.128	1140227.983	825787.8775	279199749.2	50083078.53	176603064.9	40236235.98	67848723.42	49368638.12	47806067.23	165718338.8	0.197067829	-2.343235816	0.004793714	0.875	2.42918562	down
Com_328_pos	Acetyl-ÉÇ-methylcholine	C8 H17 N O2	159.1263	2.503	Full match	No results	Full match	167609762.6	653662524.1	706139730.7	1095939028	164456409	515950379.9	43281201.98	55836227.54	16820074.43	10484041.52	19593281.29	123165072.4	69351727.67	75352419.83	113204860.9	28848318.84	7.449053844	2.89705719	0.004896253	0.875	1.473497791	up
Com_795_pos	2-Thio-acetyl MAGE	C21 H42 O3 S	396.26485	15.353	Invalid mass	No results	No results	75135548.52	28010326.98	35250530.18	74283147.91	73402102.39	56648758.72	28126939.68	10549975.52	353802816.2	58423443.48	178870977.8	211967012.3	264672205.8	33043474.79	125717914.9	155092208	0.276064039	-1.856925126	0.005000257	0.875	1.006125428	down
Com_315_pos	Coumarin	C9 H6 O2	146.03714	11.552	Full match	No results	Full match	236428858.6	14054590.39	24464001.45	299301956.4	344656552.9	159562537.3	23756366.5	6716955.568	667669451.5	417800449.4	417876883.8	567342079.7	668386798.4	406405721.2	885548645.3	604476493.3	0.239227755	-2.063543315	0.005004196	1	1.773030515	down
Com_2413_pos	Deoxycorticosterone 21-glucoside	C27 H40 O8	492.27487	8.625	Invalid mass	No results	No results	8617001.501	9963519.68	9649540.156	16341782.81	10702880.73	22935505.11	68632486.54	70940079.35	9579159.05	9374239.736	7573451.021	1498113.093	832333.153	624399.3579	1236541.249	13057446.55	4.974971946	2.31468839	0.00553507	0.90625	1.444161266	up
Com_4306_pos	Sitagliptin	C16 H15 F6 N5 O	429.10585	6.734	Invalid mass	No results	No results	293987.9869	815178.6718	1050166.06	548572.2262	308379.9028	461647.7382	536693.9666	397753.7607	836944.9103	484153.4329	876029.4409	15496908.32	5661257.721	5263852.077	2508980.83	4707740.392	0.123127488	-3.021775213	0.005609908	0.90625	1.355066985	down
Com_236_pos	Pantothenic acid	C9 H17 N O5	219.11115	6.748	Full match	Full match	Full match	149651336.6	873365332.6	994947528.6	1711119244	145338816.5	859811974.2	424839566.4	131509936.3	19077455.73	34177109.11	31968996.05	190522704.1	107686320.9	291662241.3	191684732.9	125294903.1	5.33284943	2.414906595	0.005801762	0.859375	1.322766373	up
Com_3102_pos	(2E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	C16 H22 N2 O4	328.14055	11.509	Invalid mass	No results	No results	7431540.252	3086783.769	2382658.69	5207224.806	6282605.969	4151006.829	2580728.059	1874650.551	50775579.03	42568526.03	34652561.86	5926483.988	10256261.1	4407461.726	5944730.72	12261306.22	0.197833342	-2.337642503	0.006044394	0.890625	1.086762915	down
Com_9405_pos	Trimethyllysine	C9 H21 N2 O2	189.16095	14.085	No results	No results	Full match	382988.0107	112667.4901	122261.678	1237213.09	104497.9843	525420.2785	158370.4177	119870.1895	984887.3068	716765.0246	532096.6424	550990.7813	561652.2238	856974.7724	610821.9909	2577763.277	0.373824009	-1.419568865	0.006186059	0.890625	1.005962695	down
Com_2293_pos	"4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid"	C14 H15 N O3	227.09101	2.513	Invalid mass	No results	No match	5084465.365	56757881.75	69100960.3	1304946.717	10414292.09	2147168.415	14355068.31	9998654.746	2396771.974	1000391.84	3149865.336	1314854.965	1352596.705	1629074.089	1312519.28	884913.804	12.97167345	3.697292706	0.006510255	0.875	1.499967174	up
Com_2414_pos	"Methyl N-cyano-N'-[2-(2,2-dichlorocyclopropyl)ethyl]carbamimidothioate"	C8 H11 Cl2 N3 S	251.00797	2.343	Invalid mass	No results	No results	5395087.288	2673653.198	3816298.375	16073724.46	5160830.954	5666554.03	4034889.825	5253402.931	7712930.239	4549647.975	7195840.285	25804597.37	45391921.7	30240696.74	24290055.03	55407287.03	0.239661637	-2.060929103	0.006880034	0.890625	1.022928543	down
Com_1284_pos	"(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid"	C11 H12 O4	208.07411	11.57	Full match	Full match	No results	24540821.87	6409805.441	7714475.884	26667790.79	41409674.16	19397788.6	4305258.922	2671031.232	45457048.09	22126912.33	27925080.01	50603198.96	48693972.18	25427811.25	44999605.89	151819862.3	0.319183629	-1.647541436	0.007308359	0.90625	1.06035248	down
Com_2078_pos	ACar 15:0	C22 H44 N O4	385.31995	14	No results	Invalid mass	No results	13747926.65	8362341.686	6827679.583	3705283.369	10523639.43	4222255.704	4402899.864	2257743.671	60928096.05	48078483.56	79593171.38	11618879.88	13830895.98	4767133.027	10837200.56	23965536.12	0.213113708	-2.230304703	0.007671738	0.90625	1.073211612	down
Com_3124_pos	"3-{[(4-amino-1,3,5-triazin-2-yl)thio]methyl}benzonitrile"	C11 H9 N5 S	243.05478	8.548	Invalid mass	No results	No results	3111756.708	34634010.42	39528848	676889.7229	3416827.762	480466.5747	3923798.144	1414775.088	547587.5975	695672.2199	428249.1671	313226.796	315452.608	336914.833	369024.2032	1109905.017	21.18238222	4.404792942	0.009214209	0.921875	1.627508123	up
Com_182_pos	Ðà-Aminobutyric acid (GABA)	C4 H9 N O2	103.06371	2.392	Full match	Full match	Full match	749441758.8	1977940143	2142658062	373989533.4	687114275.1	214933723.7	118345716.3	261557389.4	114376707.3	118922207.3	106722393.3	169627859.9	157040146.4	190267866.7	208085371.1	122507188.6	5.495332431	2.458206757	0.009705991	0.90625	1.038741796	up
Com_6372_pos	"3-amino-2,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-d]pyrimidin-4-one"	C17 H13 N5 O	303.11474	2.632	Invalid mass	No results	No results	575689.2795	1330355.278	1911143.642	553907.0146	759720.74	291585.2704	396919.691	638181.4505	11195460.28	6801071.119	5312291.878	979452.8683	1144163.169	697551.1929	1304213.774	5169619.922	0.198059661	-2.335993021	0.009796858	0.859375	1.079422444	down
Com_2497_pos	1-(4-hydroxyphenyl)-2-phenylethan-1-one	C14 H12 O2	212.08413	11.103	Full match	No results	No results	3499861.614	5728503.968	9553799.869	1984905.26	4661406.465	1585262.394	1451222.507	4332129.594	58048926.79	59148418.84	56293697.7	6356778.267	8488301.572	2645107.544	5726360.022	18027486.46	0.15273281	-2.710918084	0.011419067	0.859375	1.213633669	down
Com_5438_pos	Berberine	C20 H17 N O4	335.122	2.571	Invalid mass	No results	No results	2436022.949	5531204.9	7365075.549	282738.1682	1826267.725	804523.3045	795147.4299	632841.3935	3974931.136	5288043.764	3589563.138	4735349.996	2840131.8	8307592.301	8098473.584	11420988.73	0.407704716	-1.29440345	0.012992499	0.84375	1.066930922	down
Com_6488_pos	R-1 Methanandamide phosphate	C23 H40 N O5 P	441.2636	10.588	Full match	No results	No results	250814.8475	230028.4277	252346.5601	360395.3423	258351.3297	376311.0766	237854.6092	143478.2282	6237915.171	9413932.641	5515224.474	259083.6195	289192.9661	626155.7461	466859.7717	1863556.853	0.085505316	-3.547842073	0.013479963	0.9375	1.358736819	down
Com_1427_pos	Choline	C5 H13 N O	103.0999	15.496	Full match	Full match	No results	3721354.307	18048334.84	11420285.07	3383905.049	3117069.195	166706012.4	148340144.4	61477028.2	3320802.478	2988159.998	4445303.698	1896502.736	2120099.081	2082861.448	2150688.343	3845799.338	18.21488747	4.187046177	0.014384902	0.890625	1.550192013	up
Com_962_pos	Cholest-4-en-3-one	C27 H44 O	384.33578	11.926	Invalid mass	No results	No results	686718.6983	493216.3337	517584.7793	850436.0371	429496.0598	552839.8149	657739.4836	426846.3749	178384091.9	3583274.606	258815115.7	3940693.537	1258968.412	856295.3525	846417.5295	143268083.8	0.007809213	-7.000607061	0.014722829	0.984375	2.284996041	down
Com_1205_pos	L-(-)Histidinol	C6 H13 Cl2 N3 O	213.04409	7.93	No results	No results	Full match	121947387.3	92850343.93	111766337.4	7890991.899	110289637.3	5405631.094	59302810.74	7693665.229	922638.8516	445296.7872	391839.7049	6297056.902	7538062.087	17539690.17	3933998.099	77639685.56	4.508365554	2.172604499	0.0163835	0.859375	1.823776572	up
Com_1755_pos	Ala-Ile	C9 H18 N2 O3	202.13232	6.657	No results	Full match	Full match	29588862.48	3505500.444	3939668.864	4232844.571	31670411.61	2236992.746	1319090.889	19944052	7978820.762	14112053.3	15803714.28	82624844.65	32119394.01	48399124.34	64711096.29	20099288.78	0.337372695	-1.56758488	0.017709789	0.828125	1.141727869	down
Com_3449_pos	Milbemycin A3 oxime	C31 H43 N O7	563.28162	2.598	Invalid mass	No results	No results	5617603.921	28959400.22	32662655.69	1230265.342	4372920.997	992376.4234	2359662.548	420645.2904	557028.9254	939162.154	396183.6301	759147.1218	569302.5997	496141.8688	817519.8433	1456424.244	12.78862902	3.676789706	0.020335224	0.859375	1.322846019	up
Com_1450_pos	gamma-Glutamylleucine	C11 H20 N2 O5	260.13777	8.147	No results	Full match	Full match	94264997.46	64824021.56	98971082.99	15703518.18	98574266.13	82667363	171094516.7	160669227.2	6772027.703	5869485.153	8683862.479	76090907.17	71474142.97	41008669.23	48420014.94	34345615.35	2.688294578	1.426691234	0.021247098	0.890625	1.001277065	up
Com_1800_pos	PC (14:0e/4:0)	C26 H54 N O7 P	523.36518	16.245	No results	Full match	Full match	2711615.081	6744341.629	3289119.073	1254562.07	1959786.658	118601673.3	63762807.07	34830674.29	2026429.568	1570019.034	2014608.292	1736051.187	1104562.2	1455997.216	1212707.456	1159595.077	18.98657559	4.24690782	0.022773911	0.890625	1.452640431	up
Com_5788_pos	Maltotetraose	C24 H42 O21	683.24911	2.454	No results	Invalid mass	No results	2319590.529	9878250.562	10633700.56	631972.9295	3511336.1	751711.5114	732550.1794	365358.1202	398737.6471	473532.9513	323108.5668	374053.0263	432955.2099	398502.8763	381755.4911	1563413.007	6.632324129	2.729514515	0.023034471	0.84375	1.075157916	up
Com_1961_pos	N-Carbobenzoxy-ÉÇ-alanine	C11 H13 N O4	245.06696	8.594	Invalid mass	No results	No results	8353346.919	24124460.08	36007571.62	4396437.641	6976905.791	1737088.35	1655884.746	2623516.236	93560206.17	51997031.77	87944686.61	10464546.62	11737004.57	4606879.557	14618827.79	52199098.63	0.262512342	-1.929542842	0.023118992	0.84375	1.18093002	down
Com_51_pos	Indole-3-acrylic acid	C11 H9 N O2	187.06373	7.429	Full match	No results	Full match	6239019612	2812025529	3292154832	234432532.8	5201790770	220886340.6	663431641.5	690660792.5	264565302.7	73844642.95	211503402.1	302691904.7	675674636.9	216175521.8	284425993.3	1198609637	5.996733006	2.584176741	0.023762524	0.796875	1.167463065	up
Com_1161_pos	"N6,N6,N6-Trimethyl-L-lysine"	C9 H20 N2 O2	188.153	2.277	Full match	Full match	Full match	128845194.7	38612294.72	80767176.03	14952787.29	135079727.3	11971203.07	21703871.34	19436745.45	4928943.518	1868415.677	3347690.957	20215288.18	19072115.18	30610794.21	23834601.81	16813071.56	3.739875343	1.902990183	0.023994447	0.765625	1.023092399	up
Com_50_pos	DL-Tryptophan	C11 H12 N2 O2	204.09031	7.451	Full match	Full match	Full match	6267046877	2711072829	3308744728	236656024.8	5227424009	223299512.1	670619018.4	669914837	265838389.9	74330018.84	212810690.1	303951491.1	679137603.4	217928274.5	285785364.6	1202914584	5.95639411	2.574439214	0.024137041	0.78125	1.161143332	up
Com_24_pos	Ñ´-Valerolactam	C5 H9 N O	99.06854	5.914	Full match	No results	No results	795426393.6	73674361.96	78511405.47	17564086945	972797271.1	9130479139	156753873.1	97219701.43	96651551.33	67877543.96	88938544.9	44480265.03	55805645.27	48254479.43	49448732.74	83639670.89	53.95092787	5.753575867	0.024607068	0.90625	1.798478965	up
Com_500_pos	PC (16:1e/2:0)	C26 H52 N O7 P	521.34914	15.529	No results	Full match	Full match	12427091.52	123476077.9	63693160.26	5669409.208	11721088.3	702393282.3	100837152.7	278280111.3	25993635.8	10388281.45	53311868.21	4596618.741	4814708.332	4884706.896	6669094.346	9371588.93	10.81806161	3.435370114	0.024759524	0.859375	1.415712025	up
Com_70_pos	L-Phenylalanine	C9 H11 N O2	165.07928	5.39	Full match	Full match	Full match	4223439750	3698565094	3879598073	206041044	4555464395	280059450.5	1324750038	936787963.1	128554196.6	58469845.73	181567056.2	489123984.4	919635462.2	402217039.9	304287457.2	1950248771	4.308583337	2.107213589	0.026062681	0.8125	1.184778183	up
Com_2204_pos	Fumonisin B1	C34 H59 N O15	721.38953	11.991	Full match	No results	No results	11392983.35	2986703.897	5232524.375	5601360.466	11690296.24	2213222.384	1324671.667	2613958.032	17303239.7	60641967.75	20854783.17	8596583.393	4929496.373	2474773.704	11351884.92	65397120.5	0.224775538	-2.153443059	0.026272958	0.78125	1.003693883	down
Com_1667_pos	N-Acetylmethionine	C7 H13 N O3 S	191.06217	7.963	No results	Full match	No results	77099020.9	63686089.9	66310869.73	4557405.237	73279034.55	3357479.326	34496071.48	4954697.979	1011756.005	1052343.745	829020.1102	4522457.968	5953051.819	10567071.28	3097067.73	62130869.02	3.675721153	1.878027325	0.027568662	0.828125	1.422865146	up
Com_639_pos	Lysopc 18:3	C26 H48 N O7 P	517.31542	15.739	No results	No results	Full match	3090126.486	32738264.91	21509496.28	1888791.099	3831350.743	526964473.5	356330718.5	91895974.91	6382278.584	3174958.707	11077742.67	1927871.695	1944766.683	2126001.716	2132879.975	3186471.66	32.49304029	5.022058834	0.028320457	0.78125	1.724437711	up
Com_8077_pos	Oxymorphone	C17 H19 N O4	301.13143	8.88	No results	Full match	No results	114408.2681	260168.7095	188776.7037	178183.6323	155362.706	157468.8348	216459.7637	159685.1686	3830255.005	1524103.3	4592597.288	258418.0127	245957.3656	158659.148	261029.3255	350717.2506	0.127477041	-2.97169066	0.030765676	0.890625	1.048296914	down
Com_1699_pos	Glycyl-L-leucine	C8 H16 N2 O3	188.1166	6.764	Full match	Full match	Full match	8837742.955	4779451.001	5588348.777	2011614.827	9414355.155	7809818.441	7582701.898	17151982.21	6274138.46	3343672.227	8638557.278	76193139.55	86547205.34	30963715.05	26727903.24	50565828.15	0.21841005	-2.194888855	0.035241489	0.765625	1.001522627	down
Com_2138_pos	3-Hydroxylidocaine	C14 H22 N2 O2	250.16872	7.132	Full match	No results	No results	1956550.216	1639784.207	1639756.742	83123922.81	2074435.03	32564256.04	773073.6133	530165.7626	1353688.8	883133.7299	571186.318	369682.3537	522453.8792	723285.8415	438936.8674	606844.9682	22.72757524	4.506371869	0.037356317	0.890625	1.344753766	up
Com_1471_pos	Flunitrazepam-d3	C16 H9 [2]H3 F N3 O3	316.10665	7.938	Full match	No results	No results	1962420.183	5552418.489	5577318.684	6910072.542	3677760.806	4593003.097	5340349.054	4854659.916	4297096.684	5044451.143	4532807.699	28123446.98	72002045.85	36950424.56	118990055.2	4141625.491	0.140352191	-2.832876507	0.042809774	0.65625	1.00676888	down