Compound_ID	Name	Other_name(Kegg_name)	Formula	Molecular Weight	RT [min]	Kegg_ID	KEGG_pathway	HMDB_ID	Lipidmaps_ID	SuperClass(HMDB)	Class(HMDB)	SubClass(HMDB)	CATEGORY(Lipidmaps)	MAIN_CLASS(Lipidmaps)	SUB_CLASS(Lipidmaps)	mzCloud_Results	mzVault_Results	MassList_Results	m/z	neg_NI1	neg_NI2	neg_NI3	neg_NI4	neg_NI5	neg_NI6	neg_NC1	neg_NC2	neg_NC3	neg_NC4	neg_NC5	neg_NC6	FC	log2FC	Pvalue	ROC	VIP	Up.Down
Com_277_neg	Monobutyl phthalate	--	C12 H14 O4	222.08941	10.242	--	--	HMDB0013247	--	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	--	--	--	Full match	No results	Full match	221.08212	53220742.9434	46630865.5107	175640170.313	69545816.483	52216049.4418	162456431.19	4242634.55241	3640381.27251	3230445.19064	2725898.76337	3462343.60045	5149784.43516	24.9297543443611	4.63979676159	1.44705191749666e-05	1	3.27593064584687	up
Com_4448_neg	5-Phenylvaleric Acid	--	C11 H14 O2	178.09965	10.24	--	--	HMDB0002043	--	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	--	--	--	No results	No results	Full match	177.09239	1543708.47107	1217874.92588	3031276.65119	2172390.28689	1463773.92051	3396208.28533	895442.060854	322712.419772	507242.265279	471802.498639	493429.797997	550889.37571	3.95655087710099	1.98424330889	0.000123962111793213	1	3.00199972870035	up
Com_6870_neg	SM (d14:2/27:0)	--	C46 H91 N2 O6 P	858.69396	15.886	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	857.68652	62451.678782	55472.163961	32300.5598226	59397.7188832	44055.7065025	65705.2709036	72441.9006311	662522.65921	602029.408835	420716.636423	525705.496275	290888.022657	0.12406579932552	-3.01082262602	0.00163315046711852	1	2.58092969305757	down
Com_28_neg	2,4-Dinitrophenol	2,4-Dinitrophenol	C6 H4 N2 O5	184.01215	9.762	cpd:C02496	--	--	--	--	--	--	--	--	--	Full match	No results	No results	183.00485	536844840.986	461310467.029	96665591.3587	302172938.875	359591486.367	1083052651.12	21232816.5855	8752789.92575	117845118.418	28120231.3828	10835837.7265	296124168.31	5.88025163464013	2.55587789388	0.00686713604402408	0.944444444444444	1.51391408393916	up
Com_214_neg	Cytidine	Cytidine	C9 H13 N3 O5	243.08751	1.322	cpd:C00475	map00240  Pyrimidine metabolism;map01100  Metabolic pathways	HMDB0000089	--	"Nucleosides, nucleotides, and analogues"	Pyrimidine nucleosides	_	--	--	--	Invalid mass	No results	No results	242.08025	60379746.4314	74070471.1027	83628731.0486	59741228.0454	41345179.2803	208613275.458	331816556.706	196691491.007	136518465.693	95449925.4005	199030898.431	285346590.641	0.423968322344332	-1.23797161997	0.0108292792779521	0.888888888888889	2.41781425490009	down
Com_4661_neg	Leucine-enkephalin	--	C28 H37 N5 O7	555.27173	11.526	--	--	--	--	--	--	--	--	--	--	No results	No results	Full match	276.62866	331804.534874	258382.0546	329412.535837	336383.688246	220769.526012	595728.500563	517729.332214	1361550.38976	1214402.99987	309584.203915	1954689.40742	1217799.17241	0.315169996568533	-1.66579789468	0.012462101901792	0.861111111111111	2.07939391624586	down
Com_876_neg	PC (16:0e/22:6)	--	C46 H82 N O7 P	851.60631	15.642	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	850.59875	27268741.4188	31294534.6089	40212627.1263	45414826.2854	40242937.16	58655627.0135	43829760.7083	23924132.7836	16284820.3816	23213440.1189	16966188.7169	19735001.2637	1.68866722303091	0.755885051653	0.0143384010966929	0.888888888888889	1.66032403965663	up
Com_1494_neg	Gluconic acid	--	C6 H12 O7	196.05857	1.396	--	--	HMDB0000625	--	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	--	--	--	Full match	Full match	Full match	195.05139	7325816.6568	9167373.72573	19291118.9841	10463592.2278	7179668.34717	4301134.24095	17324658.3788	13839195.0448	18739006.0056	20740747.8414	18836373.0225	18321622.1951	0.535508775844673	-0.901017877029	0.0147319964057322	0.861111111111111	2.36455321337427	down
Com_6567_neg	ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate	--	C16 H14 N2 O2 S	596.16494	13.215	--	--	--	--	--	--	--	--	--	--	Invalid mass	No results	No results	297.0752	136873.845589	116585.9581	95256.1333828	181685.810248	122103.46026	208509.24662	196488.40116	681561.513398	1042195.8325	136675.835013	1291890.4997	786724.08861	0.208198990101077	-2.26396502423	0.0158587749860261	0.888888888888889	2.43813813687931	down
Com_1148_neg	PC (18:3/22:6)	--	C48 H78 N O8 P	887.56985	15.344	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	886.56268	23051761.4526	28452071.1507	16961928.7791	42238411.0366	28908431.1347	54153763.5117	28393063.6966	7495719.58467	14404226.4509	15689864.4412	17741669.0207	7584508.77525	2.12209373426093	1.08548838244	0.0161246124339915	0.916666666666667	1.85588049648761	up
Com_152_neg	Ascorbic acid	Ascorbate; Ascorbic acid; L-Ascorbate; L-Ascorbic acid; Vitamin C	C6 H8 O6	176.03237	1.28	cpd:C00072	map00053  Ascorbate and aldarate metabolism;map00480  Glutathione metabolism;map01100  Metabolic pathways;map04066  HIF-1 signaling pathway;map04977  Vitamin digestion and absorption	HMDB0000044	--	Organoheterocyclic compounds	Dihydrofurans	Furanones	--	--	--	Full match	No results	Full match	175.02509	346527718.023	305640663.138	233124987.299	667986694.175	363537613.142	446698600.236	159398483.803	108484649.165	150692367.294	237141157.377	303697094.605	300543936.336	1.87586956088719	0.907559513139	0.0171476195273021	0.916666666666667	1.56812111755686	up
Com_239_neg	5¦Á-Dihydrotestosterone	--	C19 H30 O2	290.22635	14.51	--	--	--	--	--	--	--	--	--	--	Invalid mass	No results	No results	289.21918	42561292.9275	39187141.0646	70949450.0959	64365631.7645	63726327.7853	65454142.9245	51430570.3842	32458845.5284	37937633.0259	35302851.1089	46515492.8372	36910337.4975	1.439350399229	0.525417848293	0.0207094540632426	0.888888888888889	1.29913418425744	up
Com_7597_neg	N1-methyl-5-methoxy-2-({2-[(methylamino)carbonyl]phenyl}thio)benzamide	--	C17 H18 N2 O3 S	331.10927	9.542	--	--	--	--	--	--	--	--	--	--	Invalid mass	No results	No results	330.10199	573418.305669	104263.407331	318663.320539	336611.040037	209981.254412	893275.547153	75980.2813112	126913.648268	136534.206205	257355.622544	82343.8855462	94379.9879307	3.14956540177337	1.65515276958	0.0209184761093465	0.888888888888889	2.09134013073794	up
Com_307_neg	D-Galactosamine	D-Galactosamine; D-Chondrosamine; 2-Amino-2-deoxy-D-galactose	C6 H14 Cl N O5	215.05619	1.305	cpd:C02262	map00052  Galactose metabolism	--	--	--	--	--	--	--	--	No results	No results	Full match	214.04884	46945075.3708	61765445.1585	83179481.672	57403429.2845	54079477.9697	116497974.115	196046105.69	121171142.587	93208240.8093	61570230.358	129886897.198	191069455.603	0.529503482324734	-0.917287922632	0.0235520057660946	0.888888888888889	1.9579986923683	down
Com_2541_neg	2-{2-oxo-2-[(2-oxo-3-azepanyl)amino]ethoxy}acetic acid	--	C10 H16 N2 O5	244.10606	1.453	--	--	--	--	--	--	--	--	--	--	Full match	No results	No results	243.09882	2125861.90965	3082656.20545	4802802.36011	4305490.02843	10300149.971	10885085.986	2504237.31613	2075704.53278	1855321.60507	2779415.95528	2378686.00982	1573383.12789	2.69634119114471	1.43100306463	0.023934422381814	0.916666666666667	1.59493784644441	up
Com_3881_neg	¦Â-Estradiol-17¦Â-glucuronide	--	C24 H32 O8	448.21375	11.224	--	--	--	--	--	--	--	--	--	--	Invalid mass	No results	No results	447.20642	2213844.35814	364246.68425	1239602.72869	1695135.98604	478984.70046	1973439.37174	207582.217209	329104.298756	465365.896868	493629.196444	624645.176601	450782.241748	3.09798368864762	1.63132954814	0.0251096021052279	0.833333333333333	1.66297665563387	up
Com_3977_neg	11-deoxy Corticosterone	--	C21 H30 O3	376.22526	11.643	--	--	--	LMST02030087	--	--	--	Sterol Lipids [ST]	Steroids [ST02]	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]	Invalid mass	No results	No results	375.21799	1910189.54954	264009.052263	681354.877565	916137.689417	668532.757903	1487091.65513	220960.159501	371762.820267	445183.589557	403679.118693	228049.416767	444200.066017	2.80405760283057	1.48751598646	0.0251352071993863	0.888888888888889	1.65232968406015	up
Com_778_neg	Mag (18:1)	--	C21 H40 O4	356.29275	15.279	--	--	--	--	--	--	--	--	--	--	No results	No results	Full match	355.28622	4430666.63328	25526248.0198	17035562.7794	12929994.634	14275898.2444	6665720.97388	31000253.0576	26787180.8582	22921614.9677	26316531.9318	23624341.4949	26183818.3636	0.515603918757189	-0.955664866195	0.0262362324128413	0.944444444444444	1.653837982311	down
Com_767_neg	N-¦Á-Acetyl-L-asparagine	--	C6 H10 N2 O4	174.0643	1.252	--	--	--	--	--	--	--	--	--	--	Full match	No results	No results	173.05702	3801636.44248	5000643.23595	48475722.8209	6128833.86003	4527954.6301	5168687.23002	6543194.91703	1129348.07425	2005832.34526	2488405.41442	1399609.75391	1548709.47536	4.83645350114102	2.27394952853	0.0271409045761065	0.861111111111111	2.26167066075171	up
Com_1230_neg	Prostaglandin A2	Prostaglandin A2; PGA2; Medullin	C20 H30 O4	334.21234	14.303	cpd:C05953	map00590  Arachidonic acid metabolism;map01100  Metabolic pathways;map04726  Serotonergic synapse	HMDB0002752	LMFA03010035	Lipids and lipid-like molecules	Fatty Acyls	Eicosanoids	Fatty Acyls [FA]	Eicosanoids [FA03]	Prostaglandins [FA0301]	Invalid mass	Invalid mass	No results	333.20499	7451015.36635	6614170.09742	11424558.2109	10393347.1813	10188678.6456	11195622.8525	9688427.85428	6354161.10188	6747647.32205	6359211.64199	6659555.6459	6394988.1396	1.3569188609791	0.440334455198	0.029728345039532	0.888888888888889	1.43185885682744	up
Com_293_neg	D-Glucosamine	D-Glucosamine; Chitosamine; 2-Amino-2-deoxy-D-glucose	C6 H13 N O5	179.07956	1.308	cpd:C00329	map00520  Amino sugar and nucleotide sugar metabolism;map01100  Metabolic pathways	HMDB0001514	--	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	--	--	--	No results	No results	Full match	178.07243	48984768.1091	63600003.7273	87970769.9899	61772924.7392	55812097.0235	130284136.032	198251010.166	122312099.178	95494151.8476	65255526.6627	130008565.137	193650657.841	0.557068685105401	-0.844072875847	0.0309104229641335	0.861111111111111	1.87776520462208	down
Com_5421_neg	2-Hydroxymyristic acid	--	C14 H28 O3	244.20393	12.618	--	--	HMDB0002261	LMFA01050484	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acyls [FA]	Fatty Acids and Conjugates [FA01]	Hydroxy fatty acids [FA0105]	Full match	No results	No results	243.19659	1506627.8978	1800938.89269	1648280.24881	2203071.553	1750707.85541	2482478.57657	1887163.07128	1485628.11677	1546067.50874	1425351.9995	1388518.51441	1190774.47942	1.27664036682063	0.352352171026	0.0363007200911586	0.861111111111111	1.2877855468288	up
Com_1253_neg	Arachidic acid	Icosanoic acid; Eicosanoic acid; Arachidic acid	C20 H40 O2	312.30313	15.792	cpd:C06425	map01040  Biosynthesis of unsaturated fatty acids	HMDB0002212	LMFA01010020	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acyls [FA]	Fatty Acids and Conjugates [FA01]	Straight chain fatty acids [FA0101]	Full match	No results	Full match	311.29578	9917192.21258	11689236.2032	2134509.71006	5726829.55512	5881752.02489	5750089.37694	8848223.95697	12456836.3294	13294196.452	6483454.6981	28554124.4264	18962317.9219	0.463882636877452	-1.10816824775	0.0376822903589298	0.888888888888889	1.65040725317856	down
Com_3354_neg	FMOC-L-¦Á-alanine	--	C18 H17 N O4	311.12193	1.384	--	--	--	--	--	--	--	--	--	--	Invalid mass	No results	No match	310.11462	938058.669378	1914302.00003	2690027.10629	1169439.47335	672170.138103	6073311.19177	2691527.70932	3794995.75118	5514878.34554	4985245.29704	5706292.27825	3400687.09553	0.515731632429667	-0.955307558852	0.0378648307091638	0.833333333333333	1.89466775668824	down
Com_2124_neg	SM (d14:3/21:0)	--	C40 H77 N2 O6 P	772.57519	15.932	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	771.56787	9070439.12347	9281283.23224	7224163.3535	13792418.5565	9739410.55809	12163965.0567	12707386.0701	3270560.09976	5912185.63738	4375351.24495	6909801.66804	5717503.82962	1.57539950631121	0.655717728732	0.0388681478327626	0.861111111111111	1.57695322660372	up
Com_5397_neg	LPG 20:5	--	C26 H43 O9 P	530.26494	14.238	--	--	--	LMGP04050030	--	--	--	Glycerophospholipids [GP]	Glycerophosphoglycerols [GP04]	Monoacylglycerophosphoglycerols [GP0405]	No results	Full match	No results	529.25751	1071550.85257	392969.902939	2018748.76236	2538723.8439	1321423.8677	1581883.17019	765125.152581	437310.330062	682303.762063	598144.934562	695519.521735	566577.622618	2.38326966902713	1.25294220296	0.0391045058336311	0.833333333333333	2.08832451688177	up
Com_6438_neg	H-Trp-NH2.HCl	--	C11 H14 Cl N3 O	239.08319	6.183	--	--	--	--	--	--	--	--	--	--	No results	No results	Full match	238.07597	1267407.84129	593252.420835	781996.021311	1337718.95528	1053312.03042	2305706.14677	189327.678537	606667.349929	752316.834629	576442.281401	1159723.18026	351954.781354	2.01829518653029	1.01313719179	0.0419996629222225	0.861111111111111	1.91770468867514	up
Com_142_neg	L-lysine	L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid	C6 H14 N2 O2	146.10576	1.337	cpd:C00047	map00300  Lysine biosynthesis;map00310  Lysine degradation;map00780  Biotin metabolism;map00970  Aminoacyl-tRNA biosynthesis;map01100  Metabolic pathways;map01210  2-Oxocarboxylic acid metabolism;map01230  Biosynthesis of amino acids;map02010  ABC transporters;map04974  Protein digestion and absorption	HMDB0000182	--	Organic acids and derivatives	Carboxylic acids and derivatives	"Amino acids, peptides, and analogues"	--	--	--	No results	No results	Full match	145.09853	120109837.221	52053783.9398	162030774.839	220447098.698	82920632.0152	284732644.334	97867068.8416	28888552.3672	90757281.0078	73225670.9011	55095158.0754	58922580.7729	2.27864209594951	1.18817433972	0.0424649658578865	0.805555555555556	1.51378697656676	up
Com_1806_neg	PC (16:2/22:6)	--	C46 H76 N O8 P	861.55402	14.966	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	860.54773	9282476.42538	11115002.3624	6021103.7929	15626954.6699	12174494.7116	27712977.497	3962930.77087	1449891.88883	10812651.8324	10382199.2082	3877666.27586	6666950.93999	2.20532859317066	1.14099363284	0.0433545330192753	0.861111111111111	1.82606035949438	up
Com_1379_neg	PC (2:0/20:2)	--	C30 H56 N O8 P	649.39667	15.154	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	648.38922	4075935.357	1483742.05104	7159094.05963	2128480.78618	1885407.1272	4133311.96638	4365234.69248	19377625.7155	20855650.3973	2256782.95515	8161661.13211	9042877.04948	0.325726289234034	-1.61826793113	0.0436468279930175	0.888888888888889	1.90563447822585	down
Com_995_neg	PC (16:1/18:2)	--	C42 H78 N O8 P	815.56962	16.21	--	--	--	LMGP01010690	--	--	--	Glycerophospholipids [GP]	Glycerophosphocholines [GP01]	Diacylglycerophosphocholines [GP0101]	No results	Invalid mass	No results	814.56232	30745026.2707	17372150.3637	13106659.9616	23888689.0573	19110084.6665	37412858.9732	14682774.3571	7146752.18051	10935467.3398	21061928.3144	17138287.1842	13913435.286	1.66868203253007	0.738709075255	0.0446758093522249	0.833333333333333	1.34175449773045	up
Com_106_neg	PC (16:1/22:6)	--	C46 H78 N O8 P	863.56929	15.792	--	--	--	LMGP01011306	--	--	--	Glycerophospholipids [GP]	Glycerophosphocholines [GP01]	Diacylglycerophosphocholines [GP0101]	No results	Invalid mass	No results	862.56165	407814415.717	535376402.683	299973308.049	754945814.986	445450021.564	958884381.322	623546690.023	170060610.474	294828046.311	304343597.123	325074587.603	228167276.909	1.74841108047723	0.806044426281	0.0451607403332359	0.833333333333333	1.48459722332342	up
Com_1098_neg	PC (17:1/22:6)	--	C47 H80 N O8 P	877.58542	16.357	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	876.57831	21054802.2137	29577938.4591	19480055.4211	36219359.6072	29126011.525	43038544.9243	36175505.2908	9677265.32998	18604677.0865	13744730.4549	20876979.2545	9350993.46213	1.64619075694086	0.719131521754	0.0458149911002847	0.861111111111111	1.33834337868163	up
Com_2255_neg	PC (16:0e/22:5)	--	C46 H84 N O7 P	853.62262	16.271	--	--	--	--	--	--	--	--	--	--	No results	Invalid mass	No results	852.61566	6356100.92734	8680996.70237	8824496.94527	5869940.54971	10824512.9334	12551867.3177	13902137.3442	4722359.23475	2218056.48801	4222455.43703	3757917.27807	2310494.09799	1.70581695105783	0.770462841281	0.0480252363908181	0.833333333333333	1.59723130784481	up