Metabolite ID #,ESI mode,Cluster Rep (Y vs N),Metabolite Name,fold_change,log2_fold_change,NSCLC Cases,CancerFree Controls,p_value
comp_0280_n,neg,N,"3a,7a,12a-Trihydroxy-5b-cholestanoic acid",5464.2685,12.415813,0.383739,-12.032074,0.00000000
comp_2124_n,neg,N,Trihydroxycoprostanoic acid,4526.53629,12.144192,0.401215,-11.742977,0.00000000
comp_1154_n,neg,N,Gemfibrozil,6.48E-04,-10.59278,-10.605003,-0.012223,0.00000000
comp_1087_n,neg,N,E-10-Hydroxyamitriptyline,0.001537,-9.345201,-10.192142,-0.846941,0.00000000
comp_1858_n,neg,N,Pyridinoline,0.00205,-8.929823,-9.778365,-0.848542,0.00000000
comp_1949_n,neg,N,Stanozolol,358.065754,8.484081,0.003026,-8.481055,0.00000000
comp_0360_n,neg,N,"5,10-Methylene-THF",0.002807,-8.476879,-9.653493,-1.176614,0.00000000
comp_0484_n,neg,N,Androsterone,318.015277,8.312952,0.039309,-8.273643,0.00000000
comp_1057_n,neg,N,Dihydrotestosterone,318.015277,8.312952,0.039309,-8.273643,0.00000000
comp_1099_n,neg,N,Epiandrosterone,318.015277,8.312952,0.039309,-8.273643,0.00000000
comp_1100_n,neg,N,Epietiocholanolone,318.015277,8.312952,0.039309,-8.273643,0.00000000
comp_1128_n,neg,N,Etiocholanolone,318.015277,8.312952,0.039309,-8.273643,0.00000000
comp_0692_n,neg,N,DG(14:0/16:0/0:0),304.566435,8.250613,-0.55795,-8.808563,0.00000000
comp_0732_n,neg,N,DG(15:0/15:0/0:0),304.566435,8.250613,-0.55795,-8.808563,0.00000000
comp_0733_n,neg,N,DG(16:0/14:0/0:0),304.566435,8.250613,-0.55795,-8.808563,0.00000000
comp_0375_n,neg,N,5a-Tetrahydrocorticosterone,244.005456,7.93077,-0.200644,-8.131413,0.00000000
comp_1988_n,neg,N,Tetrahydrocorticosterone,244.005456,7.93077,-0.200644,-8.131413,0.00000000
comp_1992_n,neg,N,Tetrahydrodeoxycortisol,244.005456,7.93077,-0.200644,-8.131413,0.00000000
comp_1509_n,neg,N,"PC(16:0/18:2(9Z,12Z))",0.004459,-7.809121,-6.098938,1.710182,0.00000000
comp_0672_n,neg,N,Dehydroepiandrosterone,179.402524,7.487056,-1.120336,-8.607392,0.00000000
comp_0482_n,neg,N,Androstanedione,175.852207,7.45822,-1.145334,-8.603554,0.00000000
comp_1105_n,neg,N,Epitestosterone,175.852207,7.45822,-1.145334,-8.603554,0.00000000
comp_1980_n,neg,N,Testosterone,175.852207,7.45822,-1.145334,-8.603554,0.00000000
comp_0716_n,neg,N,DG(14:1(9Z)/16:1(9Z)/0:0),163.205711,7.350548,-1.242796,-8.593344,0.00000000
comp_0760_n,neg,N,DG(16:1(9Z)/14:1(9Z)/0:0),163.205711,7.350548,-1.242796,-8.593344,0.00000000
comp_1976_n,neg,N,Taurodeoxycholic acid,0.006455,-7.275362,-7.264827,0.010535,0.00000000
comp_1973_n,neg,N,Taurochenodesoxycholic acid,0.0065,-7.26539,-7.126738,0.138652,0.00000000
comp_0013_n,neg,N,(S)-b-aminoisobutyric acid,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_0122_n,neg,N,2-Aminoisobutyric acid,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_0210_n,neg,N,3-Aminoisobutanoic acid,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_0641_n,neg,N,D-Alpha-aminobutyric acid,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_1063_n,neg,N,Dimethylglycine,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_1147_n,neg,N,Gamma-Aminobutyric acid,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_1261_n,neg,N,L-Alpha-aminobutyric acid,0.007294,-7.099033,-8.393613,-1.294581,0.00000000
comp_1977_n,neg,N,Tauroursodeoxycholic acid,0.007366,-7.084988,-7.083629,0.001359,0.00000000
comp_0595_n,neg,N,"Cholestane-3,7,12,25-tetrol-3-glucuronide",69.995781,6.129196,-2.408703,-8.537899,0.00000000
comp_1816_n,neg,N,"PS(18:0/20:3(8Z,11Z,14Z))",66.356021,6.052155,-2.11921,-8.171365,0.00000000
comp_1842_n,neg,N,"PS(20:3(8Z,11Z,14Z)/18:0)",66.356021,6.052155,-2.11921,-8.171365,0.00000000
comp_0448_n,neg,N,Acetylisoniazid,0.017721,-5.81842,-7.10961,-1.29119,0.00000000
comp_0121_n,neg,N,"1b,3a,12a-Trihydroxy-5b-cholanoic acid",48.079863,5.587361,-0.83529,-6.422651,0.00000000
comp_0600_n,neg,N,Cholic acid,48.079863,5.587361,-0.83529,-6.422651,0.00000000
comp_2149_n,neg,N,Ursocholic acid,48.079863,5.587361,-0.83529,-6.422651,0.00000000
comp_0226_n,neg,N,3-Hydroxymethylantipyrine,0.023505,-5.410863,-7.636429,-2.225566,0.00000000
comp_0663_n,neg,N,D-Tryptophan,0.023505,-5.410863,-7.636429,-2.225566,0.00000000
comp_1357_n,neg,N,m-Cresol,39.313987,5.296971,17.513692,12.216722,0.00000000
comp_1488_n,neg,N,p-Cresol,39.313987,5.296971,17.513692,12.216722,0.00000000
comp_1612_n,neg,N,PGF2a ethanolamide,0.034856,-4.842439,11.776503,16.618942,0.00000000
comp_0281_n,neg,N,3b-Hydroxy-5-cholenoic acid,0.035358,-4.821812,-7.246909,-2.425096,0.00000000
comp_0064_n,neg,N,12S-HHT,27.135846,4.762128,-1.863341,-6.625469,0.00000000
comp_0175_n,neg,N,"2,4-Dichlorophenol",25.956058,4.697999,-2.674954,-7.372953,0.00000000
comp_1817_n,neg,N,"PS(18:0/20:4(5Z,8Z,11Z,14Z))",0.045082,-4.471309,11.856281,16.32759,0.00000000
comp_1818_n,neg,N,"PS(18:0/20:4(8Z,11Z,14Z,17Z))",0.045082,-4.471309,11.856281,16.32759,0.00000000
comp_1828_n,neg,N,"PS(18:1(9Z)/20:3(8Z,11Z,14Z))",0.045082,-4.471309,11.856281,16.32759,0.00000000
comp_1843_n,neg,N,"PS(20:3(8Z,11Z,14Z)/18:1(9Z))",0.045082,-4.471309,11.856281,16.32759,0.00000000
comp_1849_n,neg,N,"PS(20:4(5Z,8Z,11Z,14Z)/18:0)",0.045082,-4.471309,11.856281,16.32759,0.00000000
comp_1382_n,neg,N,Mevalonic acid,21.178655,4.404539,0.165819,-4.23872,0.00000000
comp_2115_n,neg,N,Trifluoroacetic acid,0.047733,-4.388856,-4.700541,-0.311685,0.00000000
comp_1820_n,neg,N,"PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.052307,-4.25684,11.858519,16.115359,0.00000000
comp_1846_n,neg,N,"PS(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))",0.052307,-4.25684,11.858519,16.115359,0.00000000
comp_1854_n,neg,N,"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)",0.052307,-4.25684,11.858519,16.115359,0.00000000
comp_2133_n,neg,N,Tyramine glucuronide,0.067748,-3.883668,-7.893325,-4.009657,0.00000000
comp_1078_n,neg,N,Donepezil metabolite M4,0.07308,-3.774386,-4.189453,-0.415068,0.00000000
comp_0497_n,neg,N,Atropine,0.07461,-3.744483,-4.159551,-0.415068,0.00000000
comp_2142_n,neg,N,Uric acid,0.079414,-3.654458,-6.026288,-2.37183,0.00000000
comp_1175_n,neg,N,Glycocholic acid,0.081075,-3.624607,-7.667893,-4.043286,0.00000000
comp_0247_n,neg,Y,3-Methyl-2-oxovaleric acid,0.084663,-3.56212,-7.381548,-3.819427,0.00000000
comp_1250_n,neg,N,Ketoleucine,0.084663,-3.56212,-7.381548,-3.819427,0.00000000
comp_1318_n,neg,N,Lithocholyltaurine,0.101627,-3.298651,11.665526,14.964177,0.00000000
comp_1861_n,neg,N,Pyridoxamine,0.10203,-3.292933,-5.850399,-2.557466,0.00000100
comp_1639_n,neg,N,"PI(16:0/22:3(10Z,13Z,16Z))",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1658_n,neg,N,"PI(18:0/20:3(5Z,8Z,11Z))",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1659_n,neg,N,"PI(18:0/20:3(8Z,11Z,14Z))",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1697_n,neg,N,"PI(18:2(9Z,12Z)/20:1(11Z))",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1717_n,neg,N,"PI(20:1(11Z)/18:2(9Z,12Z))",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1725_n,neg,N,"PI(20:3(5Z,8Z,11Z)/18:0)",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1732_n,neg,N,"PI(20:3(8Z,11Z,14Z)/18:0)",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1752_n,neg,N,"PI(22:3(10Z,13Z,16Z)/16:0)",0.105029,-3.251142,-7.649715,-4.398573,0.00000000
comp_1469_n,neg,N,Octanoylglucuronide,9.419005,3.235575,-1.028525,-4.2641,0.00000000
comp_1214_n,neg,N,Hydroxycelecoxib,8.780483,3.1343,-3.622991,-6.757291,0.00000100
comp_0627_n,neg,N,Cotinine N-oxide,8.625007,3.108526,-2.288665,-5.397191,0.00000000
comp_1215_n,neg,N,Hydroxycotinine,8.625007,3.108526,-2.288665,-5.397191,0.00000000
comp_0373_n,neg,N,5a-Dihydrotestosterone sulfate,0.119036,-3.070529,-4.485269,-1.414739,0.00000000
comp_2155_n,neg,N,Valproic acid glucuronide,8.324279,3.057325,-1.197701,-4.255026,0.00000000
comp_0486_n,neg,N,Androsterone sulfate,0.121926,-3.035926,-4.450666,-1.414739,0.00000000
comp_0438_n,neg,N,Acetaldehyde,7.595753,2.925193,15.135435,12.210242,0.00000000
comp_1679_n,neg,N,PI(18:1(9Z)/16:0),0.137919,-2.858109,12.046702,14.904811,0.00000000
comp_1629_n,neg,N,PI(16:0/18:1(11Z)),0.138842,-2.848481,12.046702,14.895183,0.00000000
comp_1630_n,neg,N,PI(16:0/18:1(9Z)),0.138842,-2.848481,12.046702,14.895183,0.00000000
comp_1645_n,neg,N,PI(16:1(9Z)/18:0),0.138842,-2.848481,12.046702,14.895183,0.00000000
comp_1651_n,neg,N,PI(18:0/16:1(9Z)),0.138842,-2.848481,12.046702,14.895183,0.00000000
comp_1667_n,neg,N,PI(18:1(11Z)/16:0),0.138842,-2.848481,12.046702,14.895183,0.00000000
comp_0249_n,neg,N,3-Methyladipic acid,6.701808,2.74455,-1.209079,-3.953629,0.00000100
comp_1865_n,neg,N,Pyrocatechol,6.352136,2.667242,14.046727,11.379485,0.00000000
comp_1508_n,neg,N,PC(16:0/16:0),6.263435,2.646954,14.720815,12.073861,0.00000000
comp_1896_n,neg,N,Retinyl ester,6.143448,2.619049,-1.486031,-4.105079,0.00000000
comp_1415_n,neg,N,N-Desmethylvenlafaxine,5.996041,2.58401,13.880353,11.296343,0.00000000
comp_1093_n,neg,N,Eicosapentaenoic acid,5.895334,2.559573,-1.540786,-4.100359,0.00000100
comp_0397_n,neg,N,7-Ketocholesterol,0.169657,-2.559309,-5.720533,-3.161225,0.00000700
comp_0401_n,neg,N,7a-Hydroxy-cholestene-3-one,0.169657,-2.559309,-5.720533,-3.161225,0.00000700
comp_0528_n,neg,N,Calcidiol,0.169657,-2.559309,-5.720533,-3.161225,0.00000700
comp_0365_n,neg,N,"5,8,11-Eicosatrienoic acid",5.863149,2.551676,-4.194766,-6.746442,0.00001800
comp_1538_n,neg,N,PG(18:0/18:1(11Z)),0.171011,-2.54784,11.544658,14.092498,0.00000000
comp_1539_n,neg,N,PG(18:0/18:1(9Z)),0.171011,-2.54784,11.544658,14.092498,0.00000000
comp_1550_n,neg,N,PG(18:1(11Z)/18:0),0.171011,-2.54784,11.544658,14.092498,0.00000000
comp_1565_n,neg,N,PG(18:1(9Z)/18:0),0.171011,-2.54784,11.544658,14.092498,0.00000000
comp_0231_n,neg,N,3-Hydroxysuberic acid,5.819432,2.540878,-1.163597,-3.704476,0.00000300
comp_1351_n,neg,N,LysoPC(P-16:0),0.173446,-2.527443,-2.822251,-0.294808,0.00000000
comp_0414_n,neg,N,"8,11,14-Eicosatrienoic acid",5.738808,2.520751,-4.214552,-6.735303,0.00002200
comp_1930_n,neg,N,SM(d18:1/18:1(11Z)),0.174678,-2.517227,12.351788,14.869015,0.00000000
comp_1931_n,neg,N,SM(d18:1/18:1(9Z)),0.175827,-2.507771,12.361244,14.869015,0.00000000
comp_0356_n,neg,N,5-Methoxytryptophol,5.539264,2.469694,15.379847,12.910152,0.00000000
comp_0442_n,neg,N,Acetic acid,0.182313,-2.455513,-2.616993,-0.16148,0.00000000
comp_1323_n,neg,N,LysoPC(15:0),0.188595,-2.406634,-1.984215,0.422418,0.00000000
comp_2130_n,neg,N,Tuftsin,0.192048,-2.380459,-4.781269,-2.40081,0.00001000
comp_0233_n,neg,N,3-Hydroxytetradecanedioic acid,4.962687,2.311122,-3.424996,-5.736118,0.00021000
comp_0649_n,neg,N,D-Lactic acid,4.610971,2.20507,-0.938406,-3.143477,0.00000300
comp_1167_n,neg,N,Glyceraldehyde,4.610971,2.20507,-0.938406,-3.143477,0.00000300
comp_1220_n,neg,N,Hydroxypropionic acid,4.610971,2.20507,-0.938406,-3.143477,0.00000300
comp_1281_n,neg,N,L-Lactic acid,4.610971,2.20507,-0.938406,-3.143477,0.00000300
comp_1978_n,neg,N,Terbutaline,4.504229,2.17128,-3.915208,-6.086488,0.00043800
comp_1239_n,neg,Y,Isodesmosine,4.192099,2.067673,-0.85087,-2.918543,0.00000000
comp_0215_n,neg,N,3-Hydroxy-cis-5-tetradecenoylcarnitine,0.239239,-2.063474,-4.096831,-2.033357,0.00003300
comp_0294_n,neg,N,4-Heptanone,3.742821,1.904126,-3.84143,-5.745556,0.00120300
comp_1191_n,neg,N,Heptanal,3.742821,1.904126,-3.84143,-5.745556,0.00120300
comp_1928_n,neg,N,SM(d18:1/16:0),3.656313,1.870389,14.86786,12.997471,0.00000000
comp_1409_n,neg,N,N-Desmethylaminopyrine,3.536343,1.822258,-1.762166,-3.584424,0.00115200
comp_0594_n,neg,N,Chloroform,3.496249,1.805808,-3.328801,-5.134609,0.00096800
comp_1394_n,neg,N,Myristic acid,3.425161,1.776172,-3.986486,-5.762658,0.00274300
comp_1504_n,neg,N,Palmitoleic acid,3.339656,1.739699,-1.689613,-3.429312,0.00155300
comp_0172_n,neg,N,"2,3-Diaminopropionic acid",3.32058,1.731435,14.572084,12.840648,0.00000000
comp_1324_n,neg,N,LysoPC(16:0),0.316251,-1.660859,-1.426879,0.23398,0.00000000
comp_1819_n,neg,N,"PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))",0.321229,-1.638325,12.024636,13.662961,0.00000000
comp_0468_n,neg,N,Alpha-Carotene,3.013318,1.591353,13.261789,11.670436,0.00000000
comp_0500_n,neg,N,B-Carotene,3.013318,1.591353,13.261789,11.670436,0.00000000
comp_1149_n,neg,N,Gamma-CEHC,0.338635,-1.562196,11.77447,13.336666,0.00000000
comp_1233_n,neg,N,Indoxyl sulfate,0.353777,-1.499088,-5.58401,-4.084922,0.01856200
comp_1076_n,neg,N,Dodecanoylcarnitine,0.357848,-1.482581,-2.163964,-0.681383,0.00037500
comp_0681_n,neg,Y,Deoxycholic acid 3-glucuronide,0.364424,-1.456309,-3.532881,-2.076572,0.00364200
comp_0012_n,neg,N,"(S)-3,4-Dihydroxybutyric acid",0.365348,-1.452656,-1.811734,-0.359078,0.00001200
comp_0177_n,neg,N,"2,4-Dihydroxybutanoic acid",0.365348,-1.452656,-1.811734,-0.359078,0.00001200
comp_0289_n,neg,N,4-Deoxyerythronic acid,0.365348,-1.452656,-1.811734,-0.359078,0.00001200
comp_0290_n,neg,N,4-Deoxythreonic acid,0.365348,-1.452656,-1.811734,-0.359078,0.00001200
comp_0436_n,neg,N,"A,b-Dihydroxyisobutyric acid",0.365348,-1.452656,-1.811734,-0.359078,0.00001200
comp_1089_n,neg,N,E-10-Hydroxynortriptyline,0.367306,-1.444947,-2.309963,-0.865016,0.00011600
comp_2118_n,neg,N,Trihexosylceramide (d18:1/16:0),0.371582,-1.428246,11.361943,12.790189,0.00000000
comp_1824_n,neg,N,PS(18:1(9Z)/18:0),0.372301,-1.42546,12.110534,13.535994,0.00000000
comp_0022_n,neg,N,1-Methylhistidine,2.685312,1.42509,13.196409,11.771319,0.00000000
comp_0253_n,neg,N,3-Methylhistidine,2.685312,1.42509,13.196409,11.771319,0.00000000
comp_0651_n,neg,N,D-Limonene,2.683157,1.423931,13.37199,11.948059,0.00000000
comp_1353_n,neg,N,LysoPC(P-18:1(9Z)),0.374432,-1.417225,-4.901938,-3.484713,0.01221500
comp_1813_n,neg,N,PS(18:0/18:1(9Z)),0.375535,-1.412981,12.110534,13.523515,0.00000000
comp_0614_n,neg,N,Cocaethylene,0.388571,-1.363752,-3.446438,-2.082686,0.00526800
comp_1927_n,neg,N,SM(d18:1/14:0),2.567491,1.360359,0.339319,-1.021041,0.00000000
comp_1941_n,neg,N,Soyasapogenol B 3-O-[a-L-rhamnosyl-(1-4)-b-D-galactosyl-(1-4)-b-D-glucuronide],2.511269,1.328417,12.807908,11.479491,0.00000000
comp_1352_n,neg,N,LysoPC(P-18:0),0.400341,-1.320698,-1.747664,-0.426966,0.00003700
comp_1146_n,neg,N,Galactosylhydroxylysine,2.339279,1.226064,12.968206,11.742142,0.00000000
comp_1330_n,neg,N,"LysoPC(18:2(9Z,12Z))",0.429258,-1.220083,-1.619373,-0.39929,0.00000000
comp_2163_n,neg,N,Vitamin D2 3-glucuronide,2.281579,1.190033,12.614326,11.424293,0.00000000
comp_1772_n,neg,N,Pregnenolone sulfate,0.441294,-1.180188,12.137715,13.317904,0.00000000
comp_0674_n,neg,N,Dehydroepiandrosterone sulfate,0.441966,-1.177993,-2.330459,-1.152466,0.00832400
comp_1982_n,neg,N,Testosterone sulfate,0.441966,-1.177993,-2.330459,-1.152466,0.00832400
comp_1866_n,neg,Y,Pyroglutamic acid,2.208844,1.143292,-1.860404,-3.003695,0.02550300
comp_1453_n,neg,N,Norethynodrel,2.096329,1.067865,-2.186787,-3.254652,0.03388100
comp_0335_n,neg,N,5-Aminopentanoic acid,0.494049,-1.017273,12.764471,13.781744,0.00000000
comp_0511_n,neg,N,Betaine,0.494049,-1.017273,12.764471,13.781744,0.00000000
comp_1070_n,neg,N,Docosahexaenoic acid,1.957095,0.968714,-0.32138,-1.290094,0.00065100
comp_0494_n,neg,N,Argininic acid,0.514314,-0.95928,12.041745,13.001025,0.00000000
comp_1276_n,neg,N,L-Hexanoylcarnitine,1.929269,0.948055,12.588449,11.640394,0.00000000
comp_1195_n,neg,N,Hexanoylcarnitine,1.919761,0.940926,12.58132,11.640394,0.00000000
comp_1457_n,neg,N,Norvaline,0.52433,-0.931453,12.850291,13.781744,0.00000000
comp_0284_n,neg,N,4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone,0.526438,-0.925664,12.488497,13.414161,0.00000000
comp_1326_n,neg,N,LysoPC(17:0),0.532548,-0.909017,-0.956343,-0.047325,0.00000000
comp_1354_n,neg,N,LysoPE(20:0/0:0),0.532548,-0.909017,-0.956343,-0.047325,0.00000000
comp_0422_n,neg,N,9-HODE,0.536872,-0.897351,11.982537,12.879888,0.00000000
comp_1423_n,neg,Y,N1-Acetylspermine,1.846232,0.884584,-2.514072,-3.398656,0.08931400
comp_0612_n,neg,N,Citrulline,0.54493,-0.875858,12.301325,13.177183,0.00000000
comp_1331_n,neg,N,"LysoPC(18:3(6Z,9Z,12Z))",0.551912,-0.85749,-1.038633,-0.181143,0.00043600
comp_1332_n,neg,N,"LysoPC(18:3(9Z,12Z,15Z))",0.551912,-0.85749,-1.038633,-0.181143,0.00043600
comp_1325_n,neg,N,LysoPC(16:1(9Z)),0.555282,-0.848708,-0.768831,0.079877,0.00000000
comp_1300_n,neg,N,Leucyl-phenylalanine,1.791498,0.841167,-5.293131,-6.134298,0.15333900
comp_1334_n,neg,N,LysoPC(20:0),0.561916,-0.831574,-2.370004,-1.53843,0.04713000
comp_0061_n,neg,N,"12,13-EpOME",0.561947,-0.831493,12.048395,12.879888,0.00000000
comp_0072_n,neg,N,13S-hydroxyoctadecadienoic acid,0.561947,-0.831493,12.048395,12.879888,0.00000000
comp_0428_n,neg,N,"9,10-Epoxyoctadecenoic acid",0.561947,-0.831493,12.048395,12.879888,0.00000000
comp_0471_n,neg,N,Alpha-dimorphecolic acid,0.561947,-0.831493,12.048395,12.879888,0.00000000
comp_1946_n,neg,N,Sphingosine 1-phosphate,1.748284,0.80594,0.451687,-0.354253,0.00000000
comp_0190_n,neg,N,"24,25-Dihydroxyvitamin D",1.744472,0.80279,12.268017,11.465227,0.00000000
comp_0195_n,neg,N,"25,26-dihydroxyvitamin D",1.744472,0.80279,12.268017,11.465227,0.00000000
comp_0529_n,neg,N,Calcitriol,1.744472,0.80279,12.268017,11.465227,0.00000000
comp_1071_n,neg,N,Docosapentaenoic acid,0.581885,-0.781195,-1.360872,-0.579677,0.01927100
comp_0062_n,neg,N,12(13)Ep-9-KODE,1.708742,0.772935,-3.616293,-4.389228,0.19137100
comp_0617_n,neg,N,Coproporphyrin I,0.591143,-0.758421,-2.813209,-2.054787,0.10013900
comp_0618_n,neg,N,Coproporphyrin III,0.591143,-0.758421,-2.813209,-2.054787,0.10013900
comp_0670_n,neg,N,Decanoylcarnitine,0.594628,-0.74994,12.185583,12.935523,0.00000000
comp_1165_n,neg,N,Glutarylcarnitine,1.681496,0.749745,-0.607666,-1.357411,0.01764400
comp_1387_n,neg,N,"MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)",1.642802,0.716159,-3.553398,-4.269557,0.22007800
comp_0590_n,neg,N,Chenodeoxycholic acid,1.633442,0.707915,0.093415,-0.614501,0.00013700
comp_0680_n,neg,N,Deoxycholic acid,1.633442,0.707915,0.093415,-0.614501,0.00013700
comp_1224_n,neg,N,Hyodeoxycholic acid,1.633442,0.707915,0.093415,-0.614501,0.00013700
comp_1243_n,neg,N,Isoursodeoxycholic acid,1.633442,0.707915,0.093415,-0.614501,0.00013700
comp_2150_n,neg,N,Ursodeoxycholic acid,1.633442,0.707915,0.093415,-0.614501,0.00013700
comp_1968_n,neg,N,Sulfolithocholylglycine,0.614031,-0.703616,-3.669275,-2.965659,0.25346000
comp_1273_n,neg,N,L-Glutamine,0.614253,-0.703095,12.596863,13.299958,0.00007000
comp_2140_n,neg,N,Ureidoisobutyric acid,0.614253,-0.703095,12.596863,13.299958,0.00007000
comp_0355_n,neg,N,5-Methoxydimethyltryptamine,0.614444,-0.702647,12.365571,13.068218,0.00002000
comp_0182_n,neg,Y,20-Carboxy-leukotriene B4,1.622924,0.698595,13.103967,12.405372,0.00001000
comp_1201_n,neg,N,Homo-L-arginine,0.619954,-0.689766,11.440244,12.13001,0.00000000
comp_0469_n,neg,N,Alpha-CEHC,0.623855,-0.680718,-1.185424,-0.504705,0.02127100
comp_1355_n,neg,N,"LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)",1.585692,0.665113,0.026044,-0.639069,0.00000400
comp_1136_n,neg,Y,Formaldehyde,1.560779,0.642266,0.106875,-0.535391,0.00556400
comp_1967_n,neg,N,Sulfolithocholic acid,1.560673,0.642168,12.790208,12.14804,0.00000500
comp_0242_n,neg,N,3-Methoxybenzenepropanoic acid,0.645079,-0.632453,12.691883,13.324336,0.00057400
comp_1137_n,neg,N,Fructosamine,0.648426,-0.624985,11.480228,12.105214,0.00000000
comp_1225_n,neg,N,Hypoxanthine,0.650054,-0.621368,11.789829,12.411197,0.00000700
comp_1158_n,neg,N,Glucosamine,0.650181,-0.621086,11.484128,12.105214,0.00000000
comp_2092_n,neg,N,Thienodihydropyridinium,0.650229,-0.62098,11.474769,12.095749,0.00000000
comp_0186_n,neg,N,20a-Dihydroprogesterone,0.656004,-0.608223,-2.691203,-2.08298,0.18781300
comp_0374_n,neg,N,"5a-Pregnane-3,20-dione",0.656004,-0.608223,-2.691203,-2.08298,0.18781300
comp_1771_n,neg,N,Pregnenolone,0.656004,-0.608223,-2.691203,-2.08298,0.18781300
comp_1450_n,neg,N,Norcotinine,1.50311,0.58795,13.207004,12.619054,0.00006700
comp_0206_n,neg,N,"3-(3,4,5-Trimethoxyphenyl)propanoic acid",0.665982,-0.586445,12.727615,13.31406,0.00169000
comp_0123_n,neg,N,2-Arachidonylglycerol,1.491341,0.57661,-3.678382,-4.254992,0.32659200
comp_0325_n,neg,N,"4,5-Di-O-caffeoylquinic acid",0.672146,-0.573153,11.546626,12.119779,0.00000000
comp_1328_n,neg,N,LysoPC(18:1(11Z)),0.673204,-0.570884,-1.22661,-0.655726,0.00099700
comp_1329_n,neg,N,LysoPC(18:1(9Z)),0.673204,-0.570884,-1.22661,-0.655726,0.00099700
comp_0266_n,neg,N,"3,4-Di-O-caffeoylquinic acid",0.674177,-0.568801,11.550978,12.119779,0.00000000
comp_0271_n,neg,N,"3,5-Di-O-caffeoylquinic acid",0.674177,-0.568801,11.550978,12.119779,0.00000000
comp_0097_n,neg,N,17-alpha-Estradiol-3-glucuronide,0.676056,-0.564786,11.991112,12.555898,0.00014900
comp_0099_n,neg,N,17-beta-Estradiol glucuronide,0.676056,-0.564786,11.991112,12.555898,0.00014900
comp_0100_n,neg,N,17-beta-Estradiol-3-glucuronide,0.676056,-0.564786,11.991112,12.555898,0.00014900
comp_0152_n,neg,N,2-Methoxyestrone 3-glucuronide,0.676056,-0.564786,11.991112,12.555898,0.00014900
comp_2094_n,neg,N,Threonic acid,0.677659,-0.561368,11.784745,12.346113,0.00004100
comp_1336_n,neg,N,"LysoPC(20:2(11Z,14Z))",0.678442,-0.559702,-1.564888,-1.005186,0.11053100
comp_1112_n,neg,N,Erythronic acid,0.68109,-0.554083,11.79203,12.346113,0.00005200
comp_0520_n,neg,N,Butanone,0.681661,-0.552874,11.59786,12.150734,0.00000000
comp_1994_n,neg,N,Tetrahydrofuran,0.681661,-0.552874,11.59786,12.150734,0.00000000
comp_1115_n,neg,N,Estradiol-17alpha 3-D-glucuronoside,0.682294,-0.551535,12.004363,12.555898,0.00022600
comp_0113_n,neg,Y,18-Hydroxycortisol,0.684516,-0.546844,11.69041,12.237254,0.00000000
comp_1321_n,neg,N,LysoPC(14:0),0.684517,-0.546842,-0.661229,-0.114387,0.00031100
comp_1179_n,neg,N,Glycyl-glycine,0.687869,-0.539794,11.905842,12.445636,0.00002900
comp_1264_n,neg,N,L-Asparagine,0.687869,-0.539794,11.905842,12.445636,0.00002900
comp_2141_n,neg,N,Ureidopropionic acid,0.687869,-0.539794,11.905842,12.445636,0.00002900
comp_1317_n,neg,Y,Lithocholic acid glycine conjugate,0.694793,-0.525344,12.22843,12.753775,0.00002900
comp_1173_n,neg,N,Glycochenodeoxycholate-3-sulfate,1.435252,0.521304,12.817621,12.296318,0.00062300
comp_0114_n,neg,N,18-Oxocortisol,1.432394,0.518429,13.034308,12.515879,0.00000000
comp_0165_n,neg,N,2-Phenylglycine,1.429857,0.515871,12.762616,12.246745,0.00218000
comp_0261_n,neg,N,3-Pyridinepropionic acid,1.429857,0.515871,12.762616,12.246745,0.00218000
comp_0286_n,neg,N,4-Acetamidophenol,1.429857,0.515871,12.762616,12.246745,0.00218000
comp_0439_n,neg,N,Acetaminophen,1.429857,0.515871,12.762616,12.246745,0.00218000
comp_1084_n,neg,N,Dopamine quinone,1.429857,0.515871,12.762616,12.246745,0.00218000
comp_1295_n,neg,N,Lactosylceramide (d18:1/12:0),0.710893,-0.492297,-2.194867,-1.702571,0.27657600
comp_0445_n,neg,N,Acetyl-N-formyl-5-methoxykynurenamine,0.711593,-0.490875,11.830587,12.321462,0.00001100
comp_0476_n,neg,N,Alpha-N-Phenylacetyl-L-glutamine,0.711593,-0.490875,11.830587,12.321462,0.00001100
comp_1955_n,neg,N,Suberylglycine,0.722175,-0.469579,11.791657,12.261236,0.00024200
comp_1490_n,neg,N,p-Cresol sulfate,1.375354,0.459803,-0.623172,-1.082975,0.12448800
comp_1404_n,neg,N,N-Acetylserotonin,0.734173,-0.445808,11.863479,12.309287,0.00001400
comp_1217_n,neg,N,Hydroxylansoprazole,1.356344,0.439723,12.201218,11.761495,0.00001300
comp_1297_n,neg,N,Lansoprazole sulfone,1.356344,0.439723,12.201218,11.761495,0.00001300
comp_1107_n,neg,N,Epsilon-(gamma-Glutamyl)-lysine,0.737708,-0.438878,-1.123739,-0.684861,0.12276700
comp_0380_n,neg,N,6-Dehydrotestosterone glucuronide,0.741246,-0.431976,12.201938,12.633915,0.00303500
comp_0106_n,neg,N,17-Hydroxyprogesterone,1.333184,0.414876,12.055885,11.641008,0.00000500
comp_0683_n,neg,N,Deoxycorticosterone,1.333184,0.414876,12.055885,11.641008,0.00000500
comp_0071_n,neg,N,"13,14-Dihydro-15-keto-PGE2",0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_0084_n,neg,N,15-Keto-prostaglandin F2a,0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_0184_n,neg,N,20-Hydroxy-leukotriene B4,0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_1314_n,neg,N,Lipoxin A4,0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_1785_n,neg,N,Prostaglandin D2,0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_1788_n,neg,N,Prostaglandin E2,0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_2095_n,neg,N,Thromboxane A2,0.757496,-0.400689,11.733143,12.133833,0.00005300
comp_0455_n,neg,N,Adrenic acid,1.313069,0.392943,-0.221227,-0.614169,0.08282200
comp_1503_n,neg,N,Palmitic acid,1.311564,0.391289,0.057955,-0.333333,0.00011700
comp_0444_n,neg,N,Acetone,1.303162,0.382017,12.117985,11.735969,0.00088800
comp_1800_n,neg,N,PS(16:0/18:1(9Z)),1.29432,0.372195,12.461843,12.089648,0.00153300
comp_1806_n,neg,N,PS(16:1(9Z)/18:0),1.29432,0.372195,12.461843,12.089648,0.00153300
comp_1811_n,neg,N,PS(18:0/16:1(9Z)),1.29432,0.372195,12.461843,12.089648,0.00153300
comp_1511_n,neg,N,PE(P-16:0e/0:0),0.772875,-0.371692,-0.873182,-0.50149,0.15107800
comp_0283_n,neg,N,4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol,0.773677,-0.370197,11.931831,12.302029,0.00438000
comp_1822_n,neg,N,PS(18:1(9Z)/16:0),1.282509,0.358969,12.461843,12.102874,0.00238600
comp_1881_n,neg,N,Quinine,0.786379,-0.346704,13.941667,14.288371,0.06818900
comp_1061_n,neg,N,Dimethyl sulfone,1.271235,0.34623,-0.252358,-0.598589,0.06904000
comp_1198_n,neg,N,Hippuric acid,1.258982,0.332258,-4.059069,-4.391327,0.58071300
comp_1410_n,neg,N,N-Desmethylcitalopram,1.258548,0.33176,-0.203638,-0.535399,0.02434000
comp_1880_n,neg,N,Quinidine,0.798172,-0.325228,13.951801,14.277029,0.08335700
comp_0039_n,neg,Y,11-beta-Hydroxyandrosterone-3-glucuronide,1.240615,0.311056,12.405844,12.094788,0.01066900
comp_0105_n,neg,Y,17-Hydroxypregnenolone sulfate,0.812921,-0.298812,11.609857,11.908669,0.00007300
comp_2110_n,neg,N,trans-trans-Muconic acid,0.823525,-0.280115,12.153578,12.433693,0.10426800
comp_0668_n,neg,N,Debrisoquine,0.82647,-0.274965,12.003636,12.278602,0.02074500
comp_1969_n,neg,N,Sumiki's acid,0.8309,-0.267253,12.16644,12.433693,0.12395000
comp_0592_n,neg,N,Chenodeoxycholic acid glycine conjugate,1.199257,0.262141,-0.078714,-0.340855,0.09906400
comp_0682_n,neg,N,Deoxycholic acid glycine conjugate,1.199257,0.262141,-0.078714,-0.340855,0.09906400
comp_1178_n,neg,N,Glycoursodeoxycholic acid,1.199257,0.262141,-0.078714,-0.340855,0.09906400
comp_1950_n,neg,N,Stearic acid,0.834028,-0.261832,-0.718929,-0.457097,0.21447800
comp_1812_n,neg,N,PS(18:0/18:0),0.844983,-0.243006,12.770763,13.013769,0.11905100
comp_1339_n,neg,N,"LysoPC(20:4(5Z,8Z,11Z,14Z))",0.845316,-0.242438,-0.321903,-0.079465,0.06552700
comp_1340_n,neg,N,"LysoPC(20:4(8Z,11Z,14Z,17Z))",0.845316,-0.242438,-0.321903,-0.079465,0.06552700
comp_0478_n,neg,N,Aminoacetone,0.861943,-0.214336,12.08807,12.302406,0.15140100
comp_1337_n,neg,N,"LysoPC(20:3(5Z,8Z,11Z))",0.862044,-0.214167,-0.401662,-0.187496,0.16340700
comp_1338_n,neg,N,"LysoPC(20:3(8Z,11Z,14Z))",0.862044,-0.214167,-0.401662,-0.187496,0.16340700
comp_1335_n,neg,N,LysoPC(20:1(11Z)),0.86726,-0.205463,-1.122267,-0.916804,0.52557600
comp_0015_n,neg,N,1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid,1.150998,0.202885,12.574126,12.37124,0.13821700
comp_1122_n,neg,N,Estrone,0.875969,-0.191048,-0.659268,-0.46822,0.35702100
comp_1095_n,neg,N,Elaidic acid,1.137148,0.185419,-0.033863,-0.219283,0.39678900
comp_1472_n,neg,N,Oleic acid,1.137148,0.185419,-0.033863,-0.219283,0.39678900
comp_2152_n,neg,N,Vaccenic acid,1.137148,0.185419,-0.033863,-0.219283,0.39678900
comp_1113_n,neg,N,Escitalopram,0.881111,-0.182604,-4.110083,-3.927479,0.75094600
comp_1327_n,neg,N,LysoPC(18:0),0.88266,-0.180071,-0.839296,-0.659225,0.23193000
comp_0048_n,neg,N,"11,12-EpETrE",0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0050_n,neg,N,11(R)-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0056_n,neg,N,12-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0076_n,neg,N,"14,15-Epoxy-5,8,11-eicosatrienoic acid",0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0077_n,neg,N,"14R,15S-EpETrE",0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0087_n,neg,N,15(S)-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0093_n,neg,N,16(R)-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0103_n,neg,N,17-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0111_n,neg,N,18-Hydroxyarachidonic acid,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0185_n,neg,N,20-Hydroxyeicosatetraenoic acid,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0338_n,neg,N,5-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0406_n,neg,N,8-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_0420_n,neg,N,9-HETE,0.88306,-0.179417,12.251775,12.431192,0.19218600
comp_1991_n,neg,N,Tetrahydrodeoxycorticosterone,1.12146,0.165378,12.585293,12.419916,0.13111600
comp_0364_n,neg,N,"5,6-Epoxy-8,11,14-eicosatrienoic acid",0.895055,-0.159951,12.271241,12.431192,0.24589400
comp_0417_n,neg,N,"8,9-Epoxyeicosatrienoic acid",0.895055,-0.159951,12.271241,12.431192,0.24589400
comp_0348_n,neg,N,5-Hydroxymethyluracil,1.114327,0.156172,12.805671,12.649499,0.48039700
comp_1345_n,neg,N,"LysoPC(22:4(7Z,10Z,13Z,16Z))",1.091439,0.126231,-1.665311,-1.791542,0.75537800
comp_0288_n,neg,N,4-Aminophenol,0.921912,-0.117299,12.060804,12.178102,0.30244600
comp_0512_n,neg,N,Bilirubin,0.927233,-0.108996,-4.557804,-4.448808,0.86127100
comp_1346_n,neg,N,"LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))",0.928417,-0.107155,-1.090612,-0.983457,0.72231400
comp_1347_n,neg,N,"LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))",0.928417,-0.107155,-1.090612,-0.983457,0.72231400
comp_1421_n,neg,Y,N(6)-Methyllysine,1.076417,0.106237,12.080275,11.974038,0.29377400
comp_1944_n,neg,N,Sphinganine 1-phosphate,0.947798,-0.077349,-5.204322,-5.126974,0.90150300
comp_0493_n,neg,N,Arachidonic acid,1.051609,0.072599,-0.910132,-0.982731,0.80863300
comp_0608_n,neg,N,"Cis-8,11,14,17-Eicosatetraenoic acid",1.051609,0.072599,-0.910132,-0.982731,0.80863300
comp_1315_n,neg,N,Lithocholate 3-O-glucuronide,0.952873,-0.069644,-0.287302,-0.217658,0.68587100
comp_0434_n,neg,N,"9E,11E-Octadecadienoic acid",0.956489,-0.06418,-0.060342,0.003837,0.76636500
comp_0518_n,neg,N,Bovinic acid,0.956489,-0.06418,-0.060342,0.003837,0.76636500
comp_1309_n,neg,N,Linoelaidic acid,0.956489,-0.06418,-0.060342,0.003837,0.76636500
comp_1310_n,neg,N,Linoleic acid,0.956489,-0.06418,-0.060342,0.003837,0.76636500
comp_0158_n,neg,N,2-Nonenal,0.956774,-0.06375,-0.024987,0.038764,0.74279100
comp_1341_n,neg,N,"LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))",1.042806,0.060471,-0.578813,-0.639284,0.78551900
comp_1348_n,neg,N,"LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.967131,-0.048217,-0.653105,-0.604888,0.78762800
comp_0104_n,neg,N,17-Hydroxyandrostane-3-glucuronide,1.028629,0.040723,12.639408,12.598685,0.82036000
comp_0207_n,neg,N,3-alpha-Androstanediol glucuronide,1.028629,0.040723,12.639408,12.598685,0.82036000
comp_0265_n,neg,N,"3,17-Androstanediol glucuronide",1.028629,0.040723,12.639408,12.598685,0.82036000
comp_1485_n,neg,N,Oxytetracycline,0.97682,-0.033835,11.805212,11.839047,0.65721000
comp_1302_n,neg,N,Leukotriene B5,0.97847,-0.031401,11.811272,11.842673,0.70342700
comp_0082_n,neg,N,"15-Keto-13,14-dihydroprostaglandin A2",0.982566,-0.025374,11.817298,11.842673,0.75853900
comp_0677_n,neg,N,Delta-12-Prostaglandin J2,0.982566,-0.025374,11.817298,11.842673,0.75853900
comp_1782_n,neg,N,Prostaglandin A2,0.982566,-0.025374,11.817298,11.842673,0.75853900
comp_1783_n,neg,N,Prostaglandin B2,0.982566,-0.025374,11.817298,11.842673,0.75853900
comp_1792_n,neg,N,Prostaglandin J2,0.982566,-0.025374,11.817298,11.842673,0.75853900
comp_0044_n,neg,N,11-Ketoetiocholanolone,0.99381,-0.008959,11.823005,11.831964,0.90926300
comp_0094_n,neg,N,16a-Hydroxydehydroisoandrosterone,0.99381,-0.008959,11.823005,11.831964,0.90926300
comp_0394_n,neg,N,6beta-Hydroxytestosterone,0.997427,-0.003716,11.828248,11.831964,0.96231200
comp_1405_p,pos,N,N-Arachidonoyl glycine,15709.53839,13.939353,0.964582,-12.974772,0.00000000
comp_0482_p,pos,N,Androstanedione,8919.035994,13.122672,1.010862,-12.11181,0.00000000
comp_0672_p,pos,N,Dehydroepiandrosterone,8919.035994,13.122672,1.010862,-12.11181,0.00000000
comp_1105_p,pos,N,Epitestosterone,8919.035994,13.122672,1.010862,-12.11181,0.00000000
comp_1980_p,pos,N,Testosterone,8919.035994,13.122672,1.010862,-12.11181,0.00000000
comp_0031_p,pos,N,"1,2,3-Trihydroxybenzene",8837.515294,13.109425,1.732766,-11.376659,0.00000000
comp_1211_p,pos,N,Hydrocinnamic acid,3304.496896,11.690215,0.212524,-11.477691,0.00000000
comp_0166_p,pos,N,2-Phenylpropionate,3282.014901,11.680366,0.261639,-11.418727,0.00000000
comp_1361_p,pos,N,Malondialdehyde,2513.765181,11.295634,0.206285,-11.089349,0.00000000
comp_1868_p,pos,N,Pyruvaldehyde,2513.765181,11.295634,0.206285,-11.089349,0.00000000
comp_1473_p,pos,N,Oleoyl glycine,2250.48438,11.13602,1.822187,-9.313833,0.00000000
comp_1441_p,pos,N,Nicotine imine,2092.114129,11.030746,-0.025773,-11.056518,0.00000000
comp_1074_p,pos,N,Dodecanedioylcarnitine,1167.216056,10.188856,1.599479,-8.589377,0.00000000
comp_1777_p,pos,N,Promazine 5-sulfoxide,1155.802264,10.174679,-1.181875,-11.356554,0.00000000
comp_1107_p,pos,N,Epsilon-(gamma-Glutamyl)-lysine,1021.913144,9.997057,0.747481,-9.249575,0.00000000
comp_1295_p,pos,N,Lactosylceramide (d18:1/12:0),860.585656,9.749175,-0.360331,-10.109505,0.00000000
comp_1353_p,pos,N,LysoPC(P-18:1(9Z)),0.001263,-9.62898,-5.789261,3.839719,0.00000000
comp_1508_p,pos,N,PC(16:0/16:0),444.115945,8.794793,-0.225215,-9.020008,0.00000000
comp_0123_p,pos,N,2-Arachidonylglycerol,359.126352,8.488348,-0.196372,-8.68472,0.00000000
comp_0670_p,pos,N,Decanoylcarnitine,310.474,8.278329,-0.107004,-8.385333,0.00000000
comp_1387_p,pos,N,"MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)",289.650501,8.178169,-0.196372,-8.374541,0.00000000
comp_1802_p,pos,N,"PS(16:0/20:3(8Z,11Z,14Z))",252.690889,7.98123,0.828491,-7.152739,0.00000000
comp_1815_p,pos,N,"PS(18:0/18:3(9Z,12Z,15Z))",252.690889,7.98123,0.828491,-7.152739,0.00000000
comp_1826_p,pos,N,"PS(18:1(9Z)/18:2(9Z,12Z))",252.690889,7.98123,0.828491,-7.152739,0.00000000
comp_1833_p,pos,N,"PS(18:2(9Z,12Z)/18:1(9Z))",252.690889,7.98123,0.828491,-7.152739,0.00000000
comp_1837_p,pos,N,"PS(18:3(9Z,12Z,15Z)/18:0)",252.690889,7.98123,0.828491,-7.152739,0.00000000
comp_1840_p,pos,N,"PS(20:3(8Z,11Z,14Z)/16:0)",252.690889,7.98123,0.828491,-7.152739,0.00000000
comp_0299_p,pos,N,4-Hydroxybenzaldehyde,179.008278,7.483882,0.165013,-7.318869,0.00000000
comp_1266_p,pos,N,L-Carnitine,161.669487,7.336904,0.23457,-7.102334,0.00000000
comp_2107_p,pos,N,trans-4-Hydroxycyclohexylacetic acid,147.307914,7.202691,-1.374541,-8.577233,0.00000000
comp_1510_p,pos,N,"PC(o-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.00682,-7.196025,-8.039115,-0.84309,0.00000000
comp_0469_p,pos,N,Alpha-CEHC,140.525856,7.134692,0.442829,-6.691863,0.00000000
comp_0421_p,pos,N,9-Hexadecenoylcarnitine,105.884827,6.726352,-1.272021,-7.998373,0.00000000
comp_2109_p,pos,N,trans-Hexadec-2-enoyl carnitine,105.555924,6.721864,-1.27651,-7.998373,0.00000000
comp_0419_p,pos,N,9-Decenoylcarnitine,104.999451,6.714238,-0.497681,-7.211918,0.00000000
comp_0158_p,pos,N,2-Nonenal,73.616797,6.201963,-1.505189,-7.707152,0.00000000
comp_1258_p,pos,N,L-Acetylcarnitine,57.381101,5.842504,-0.43189,-6.274394,0.00000000
comp_0629_p,pos,N,Creatinine,53.881058,5.751706,-0.293625,-6.045331,0.00000000
comp_0461_p,pos,N,"all-trans-5,6-Epoxyretinoic acid",50.621953,5.661691,-1.846464,-7.508155,0.00000000
comp_0078_p,pos,N,"15-Deoxy-d-12,14-PGJ2",49.537483,5.630449,-1.857734,-7.488183,0.00000000
comp_0314_p,pos,N,4-Hydroxyretinoic acid,49.537483,5.630449,-1.857734,-7.488183,0.00000000
comp_0303_p,pos,N,4-Hydroxycyclohexylcarboxylic acid,42.822738,5.420305,0.173328,-5.246977,0.00000000
comp_1418_p,pos,N,N-Oleoylethanolamine,40.691179,5.346644,-0.628812,-5.975456,0.00000000
comp_2111_p,pos,N,Traumatic acid,39.360616,5.298681,-2.234567,-7.533248,0.00000000
comp_1384_p,pos,N,"MG(0:0/18:2(9Z,12Z)/0:0)",38.263501,5.257897,-2.049809,-7.307706,0.00000000
comp_1386_p,pos,N,"MG(18:2(9Z,12Z)/0:0/0:0)",38.263501,5.257897,-2.049809,-7.307706,0.00000000
comp_1776_p,pos,N,Proline betaine,37.271861,5.220015,-0.265414,-5.485429,0.00000000
comp_0649_p,pos,N,D-Lactic acid,33.487496,5.065551,-0.268497,-5.334047,0.00000000
comp_0149_p,pos,N,2-Methoxybenzoic acid,31.863444,4.99383,-1.323206,-6.317036,0.00000000
comp_0243_p,pos,N,3-Methoxybenzoic acid,31.863444,4.99383,-1.323206,-6.317036,0.00000000
comp_0296_p,pos,N,4-Hydroxy-3-methylbenzoic acid,31.863444,4.99383,-1.323206,-6.317036,0.00000000
comp_1478_p,pos,N,Ortho-Hydroxyphenylacetic acid,31.863444,4.99383,-1.323206,-6.317036,0.00000000
comp_2157_p,pos,N,Vanillin,31.863444,4.99383,-1.323206,-6.317036,0.00000000
comp_1167_p,pos,N,Glyceraldehyde,31.794809,4.990719,-0.272916,-5.263635,0.00000000
comp_1220_p,pos,N,Hydroxypropionic acid,31.794809,4.990719,-0.272916,-5.263635,0.00000000
comp_1281_p,pos,N,L-Lactic acid,31.794809,4.990719,-0.272916,-5.263635,0.00000000
comp_1132_p,pos,N,Farnesol,30.310504,4.921746,-2.397809,-7.319555,0.00000000
comp_0493_p,pos,N,Arachidonic acid,26.539895,4.730091,-1.748967,-6.479058,0.00000000
comp_0608_p,pos,N,"Cis-8,11,14,17-Eicosatetraenoic acid",26.539895,4.730091,-1.748967,-6.479058,0.00000000
comp_1076_p,pos,N,Dodecanoylcarnitine,25.719843,4.68481,-0.464091,-5.148901,0.00000000
comp_0365_p,pos,N,"5,8,11-Eicosatrienoic acid",25.092237,4.649169,-2.876051,-7.52522,0.00000000
comp_0414_p,pos,N,"8,11,14-Eicosatrienoic acid",25.092237,4.649169,-2.876051,-7.52522,0.00000000
comp_1080_p,pos,N,Dopamine,24.463193,4.612541,-1.014649,-5.62719,0.00000000
comp_1492_p,pos,N,p-Octopamine,24.463193,4.612541,-1.014649,-5.62719,0.00000000
comp_0442_p,pos,N,Acetic acid,22.886282,4.516411,-0.595996,-5.112407,0.00000000
comp_1333_p,pos,N,"LysoPC(18:4(6Z,9Z,12Z,15Z))",21.429146,4.421502,-2.69058,-7.112082,0.00000000
comp_1509_p,pos,N,"PC(16:0/18:2(9Z,12Z))",0.046763,-4.418501,-1.861294,2.557208,0.00000000
comp_1812_p,pos,N,PS(18:0/18:0),0.050187,-4.316544,-7.700643,-3.384099,0.00000000
comp_0436_p,pos,N,"A,b-Dihydroxyisobutyric acid",19.21886,4.264451,-0.717462,-4.981913,0.00000000
comp_0012_p,pos,N,"(S)-3,4-Dihydroxybutyric acid",17.446151,4.124837,-0.762204,-4.887041,0.00000000
comp_0177_p,pos,N,"2,4-Dihydroxybutanoic acid",17.446151,4.124837,-0.762204,-4.887041,0.00000000
comp_0289_p,pos,N,4-Deoxyerythronic acid,17.446151,4.124837,-0.762204,-4.887041,0.00000000
comp_0290_p,pos,N,4-Deoxythreonic acid,17.446151,4.124837,-0.762204,-4.887041,0.00000000
comp_1372_p,pos,N,Metanephrine,15.391566,3.944068,-2.836224,-6.780292,0.00000000
comp_1095_p,pos,N,Elaidic acid,15.294547,3.934945,-0.934571,-4.869516,0.00000000
comp_1472_p,pos,N,Oleic acid,15.294547,3.934945,-0.934571,-4.869516,0.00000000
comp_2152_p,pos,N,Vaccenic acid,15.294547,3.934945,-0.934571,-4.869516,0.00000000
comp_1824_p,pos,N,PS(18:1(9Z)/18:0),0.065736,-3.927176,12.813605,16.740781,0.00000000
comp_1813_p,pos,N,PS(18:0/18:1(9Z)),0.068656,-3.864473,12.845418,16.709891,0.00000000
comp_0543_p,pos,N,CE(18:1(11Z)),14.004231,3.807791,-1.47156,-5.279351,0.00000000
comp_0544_p,pos,N,CE(18:1(9Z)),13.755434,3.78193,-1.46848,-5.25041,0.00000000
comp_1503_p,pos,N,Palmitic acid,13.708466,3.776995,-0.252264,-4.029259,0.00000000
comp_1457_p,pos,N,Norvaline,13.661126,3.772004,-1.451958,-5.223962,0.00000000
comp_0190_p,pos,N,"24,25-Dihydroxyvitamin D",13.186003,3.720935,-3.185482,-6.906417,0.00000000
comp_0195_p,pos,N,"25,26-dihydroxyvitamin D",13.186003,3.720935,-3.185482,-6.906417,0.00000000
comp_0529_p,pos,N,Calcitriol,13.186003,3.720935,-3.185482,-6.906417,0.00000000
comp_1091_p,pos,N,Ecgonine methyl ester,12.963265,3.696357,-1.225492,-4.921849,0.00000000
comp_1865_p,pos,N,Pyrocatechol,0.079134,-3.659564,12.172474,15.832038,0.00000000
comp_1069_p,pos,N,DL-O-Phosphoserine,0.083739,-3.577956,11.356453,14.934409,0.00000000
comp_0069_p,pos,N,"13,14-Dihydro PGE1",11.91156,3.57429,-2.123399,-5.69769,0.00000000
comp_1790_p,pos,N,Prostaglandin F1a,11.91156,3.57429,-2.123399,-5.69769,0.00000000
comp_1623_p,pos,N,Phosphoserine,0.085774,-3.543309,11.356453,14.899762,0.00000000
comp_1505_p,pos,N,Palmitoyl glucuronide,11.509955,3.52481,15.379983,11.855173,0.00000000
comp_1241_p,pos,N,Isonicotinylglycine,0.088056,-3.505441,11.550008,15.05545,0.00000000
comp_1444_p,pos,N,Nicotinuric acid,0.088056,-3.505441,11.550008,15.05545,0.00000000
comp_0479_p,pos,N,Aminoadipic acid,0.097172,-3.363314,11.381273,14.744587,0.00000000
comp_0644_p,pos,N,D-Fructose,10.212556,3.352272,-0.382918,-3.73519,0.00000000
comp_0645_p,pos,N,D-Galactose,10.212556,3.352272,-0.382918,-3.73519,0.00000000
comp_0653_p,pos,N,D-Mannose,10.212556,3.352272,-0.382918,-3.73519,0.00000000
comp_1393_p,pos,N,Myoinositol,10.212556,3.352272,-0.382918,-3.73519,0.00000000
comp_0646_p,pos,N,D-Glucose,9.973157,3.31805,-0.382918,-3.700968,0.00000000
comp_0335_p,pos,N,5-Aminopentanoic acid,9.948592,3.314492,-1.516985,-4.831477,0.00000000
comp_0511_p,pos,N,Betaine,9.746754,3.284922,-1.516985,-4.801907,0.00000000
comp_1328_p,pos,N,LysoPC(18:1(11Z)),0.107075,-3.223311,-1.66674,1.55657,0.00000000
comp_1329_p,pos,N,LysoPC(18:1(9Z)),0.107075,-3.223311,-1.66674,1.55657,0.00000000
comp_1909_p,pos,N,Salbuterol,0.114605,-3.125253,-1.118816,2.006437,0.00000000
comp_1327_p,pos,N,LysoPC(18:0),0.117057,-3.094721,-2.022884,1.071837,0.00000000
comp_1330_p,pos,N,"LysoPC(18:2(9Z,12Z))",0.119006,-3.070894,-1.856639,1.214255,0.00000000
comp_1380_p,pos,N,Methylmalonylcarnitine,7.787076,2.961082,-1.291577,-4.252658,0.00000000
comp_0331_p,pos,N,5-Acetylamino-6-formylamino-3-methyluracil,0.128682,-2.958118,-2.160041,0.798077,0.00000000
comp_0357_p,pos,N,5-Methylcytidine,7.758738,2.955822,-3.351597,-6.307419,0.00000000
comp_1184_p,pos,N,Guanidoacetic acid,0.133079,-2.909647,11.462502,14.372149,0.00000000
comp_1471_p,pos,N,Oleanolic acid,7.280837,2.864104,-1.060807,-3.924911,0.00000000
comp_1968_p,pos,N,Sulfolithocholylglycine,7.040354,2.815648,-1.673154,-4.488802,0.00000000
comp_0434_p,pos,N,"9E,11E-Octadecadienoic acid",6.967028,2.800543,-1.910653,-4.711196,0.00000000
comp_0518_p,pos,N,Bovinic acid,6.967028,2.800543,-1.910653,-4.711196,0.00000000
comp_1309_p,pos,N,Linoelaidic acid,6.967028,2.800543,-1.910653,-4.711196,0.00000000
comp_1310_p,pos,N,Linoleic acid,6.967028,2.800543,-1.910653,-4.711196,0.00000000
comp_1171_p,pos,N,Glycerophosphocholine,6.957929,2.798658,-3.275593,-6.074251,0.00000000
comp_0508_p,pos,N,Beta-Cortol,6.562466,2.714238,14.772337,12.058099,0.00000000
comp_1402_p,pos,N,N-Acetylornithine,6.53954,2.709189,14.292076,11.582887,0.00000000
comp_1602_p,pos,N,"PG(18:3(9Z,12Z,15Z)/18:0)",6.465744,2.692816,-3.770306,-6.463123,0.00000400
comp_0072_p,pos,N,13S-hydroxyoctadecadienoic acid,6.210058,2.634607,14.179278,11.544671,0.00000000
comp_0428_p,pos,N,"9,10-Epoxyoctadecenoic acid",6.210058,2.634607,14.179278,11.544671,0.00000000
comp_0471_p,pos,N,Alpha-dimorphecolic acid,6.210058,2.634607,14.179278,11.544671,0.00000000
comp_0061_p,pos,N,"12,13-EpOME",6.176765,2.626851,14.171522,11.544671,0.00000000
comp_1194_p,pos,N,Hexanal,0.162016,-2.625796,11.659338,14.285134,0.00000000
comp_2129_p,pos,N,Tryptophanamide,0.162251,-2.623705,11.580494,14.204199,0.00000000
comp_1521_p,pos,N,"PG(16:0/20:3(5Z,8Z,11Z))",6.150793,2.620772,-3.765362,-6.386134,0.00000700
comp_1522_p,pos,N,"PG(16:0/20:3(8Z,11Z,14Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1541_p,pos,N,"PG(18:0/18:3(6Z,9Z,12Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1542_p,pos,N,"PG(18:0/18:3(9Z,12Z,15Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1553_p,pos,N,"PG(18:1(11Z)/18:2(9Z,12Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1568_p,pos,N,"PG(18:1(9Z)/18:2(9Z,12Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1580_p,pos,N,"PG(18:2(9Z,12Z)/18:1(11Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1581_p,pos,N,"PG(18:2(9Z,12Z)/18:1(9Z))",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_1592_p,pos,N,"PG(18:3(6Z,9Z,12Z)/18:0)",6.060596,2.59946,-3.825052,-6.424511,0.00000900
comp_0422_p,pos,N,9-HODE,5.969051,2.577502,14.171522,11.594021,0.00000000
comp_0183_p,pos,N,20-HETE ethanolamide,5.956055,2.574357,14.627006,12.052649,0.00000000
comp_1334_p,pos,N,LysoPC(20:0),5.863843,2.551847,-2.229941,-4.781787,0.00000600
comp_1070_p,pos,N,Docosahexaenoic acid,5.784021,2.532073,-2.685082,-5.217155,0.00000900
comp_0527_p,pos,N,Caffeine,5.750656,2.523726,-3.666093,-6.18982,0.00026500
comp_1231_p,pos,N,Indole,0.179226,-2.480147,11.422065,13.902212,0.00000000
comp_1952_p,pos,N,Stearoylcarnitine,5.497206,2.458699,-1.584437,-4.043136,0.00000100
comp_0157_p,pos,N,2-Naphthol,0.195253,-2.356585,12.284814,14.641399,0.00000000
comp_1978_p,pos,N,Terbutaline,0.202536,-2.303749,-1.582466,0.721283,0.00000000
comp_1810_p,pos,N,PS(18:0/16:0),0.205677,-2.281547,12.222036,14.503583,0.00000000
comp_0026_p,pos,N,1-Naphthol,0.20931,-2.256284,12.339435,14.595718,0.00000000
comp_0512_p,pos,N,Bilirubin,4.77022,2.254056,-3.820825,-6.074881,0.00066000
comp_1351_p,pos,N,LysoPC(P-16:0),0.210871,-2.24557,-1.711887,0.533683,0.00000000
comp_1799_p,pos,N,PS(16:0/18:0),0.213605,-2.226985,12.248606,14.475592,0.00000000
comp_1979_p,pos,N,Terephthalic acid,4.681045,2.226831,0.126023,-2.100807,0.00000000
comp_1072_p,pos,N,Docosatrienoic acid,4.647964,2.216599,-1.992666,-4.209265,0.00002900
comp_1331_p,pos,N,"LysoPC(18:3(6Z,9Z,12Z))",0.21573,-2.212698,-1.320784,0.891914,0.00000000
comp_1332_p,pos,N,"LysoPC(18:3(9Z,12Z,15Z))",0.21573,-2.212698,-1.320784,0.891914,0.00000000
comp_1237_p,pos,N,Isobutyryl-L-carnitine,0.218493,-2.194338,11.535537,13.729875,0.00000000
comp_0524_p,pos,N,Butyrylcarnitine,0.21918,-2.189809,11.535537,13.725345,0.00000000
comp_1415_p,pos,N,N-Desmethylvenlafaxine,0.220016,-2.184319,11.473036,13.657355,0.00000000
comp_1321_p,pos,N,LysoPC(14:0),0.221763,-2.172911,-1.544124,0.628787,0.00000000
comp_0682_p,pos,N,Deoxycholic acid glycine conjugate,4.296715,2.103234,-2.215005,-4.318239,0.00023500
comp_1197_p,pos,N,HexTPHF,0.234479,-2.092472,-2.587264,-0.494792,0.00000100
comp_1183_p,pos,N,Guanidinosuccinic acid,4.256215,2.089571,-3.359198,-5.448769,0.00067400
comp_0606_p,pos,N,cis-5-Tetradecenoylcarnitine,4.121239,2.043078,-1.930712,-3.97379,0.00008500
comp_1065_p,pos,N,Dimethyltryptamine,4.106069,2.037758,-2.623053,-4.660811,0.00043300
comp_1511_p,pos,N,PE(P-16:0e/0:0),4.031281,2.011238,-4.416929,-6.428167,0.00143100
comp_0592_p,pos,N,Chenodeoxycholic acid glycine conjugate,4.007979,2.002875,-2.240213,-4.243088,0.00043100
comp_1178_p,pos,N,Glycoursodeoxycholic acid,4.007979,2.002875,-2.240213,-4.243088,0.00043100
comp_0244_p,pos,N,3-Methoxymorphinan,3.898173,1.962798,14.146643,12.183845,0.00000000
comp_0159_p,pos,N,2-Octenal,3.864988,1.950464,13.411467,11.461003,0.00000000
comp_1239_p,pos,N,Isodesmosine,3.83451,1.939042,-2.814375,-4.753418,0.00224300
comp_0145_p,pos,N,2-Hydroxyphenethylamine,0.266534,-1.907608,11.353853,13.261461,0.00000000
comp_2132_p,pos,N,Tyramine,0.266534,-1.907608,11.353853,13.261461,0.00000000
comp_1358_p,pos,N,m-Tyramine,0.267237,-1.903806,11.353853,13.257659,0.00000000
comp_0590_p,pos,N,Chenodeoxycholic acid,3.702986,1.888689,-1.116777,-3.005467,0.00010100
comp_0680_p,pos,N,Deoxycholic acid,3.702986,1.888689,-1.116777,-3.005467,0.00010100
comp_1224_p,pos,N,Hyodeoxycholic acid,3.702986,1.888689,-1.116777,-3.005467,0.00010100
comp_1243_p,pos,N,Isoursodeoxycholic acid,3.702986,1.888689,-1.116777,-3.005467,0.00010100
comp_2150_p,pos,N,Ursodeoxycholic acid,3.702986,1.888689,-1.116777,-3.005467,0.00010100
comp_1201_p,pos,N,Homo-L-arginine,3.581424,1.840533,-1.68211,-3.522643,0.00076900
comp_0323_p,pos,N,4-Pyridoxic acid,0.281639,-1.828082,14.223361,16.051443,0.00000000
comp_1173_p,pos,N,Glycochenodeoxycholate-3-sulfate,0.287843,-1.796646,12.346632,14.143278,0.00000000
comp_0213_p,pos,N,3-Hydroxy-11Z-octadecenoylcarnitine,3.457397,1.789686,-0.687953,-2.477639,0.00000500
comp_1324_p,pos,N,LysoPC(16:0),0.2947,-1.762683,-1.01285,0.749832,0.00000000
comp_1628_p,pos,N,PI(16:0/18:0),3.383694,1.758599,13.197051,11.438451,0.00000000
comp_1650_p,pos,N,PI(18:0/16:0),3.383694,1.758599,13.197051,11.438451,0.00000000
comp_1352_p,pos,N,LysoPC(P-18:0),0.304038,-1.717675,-2.985407,-1.267731,0.00035700
comp_1094_p,pos,N,Eicosenoic acid,0.320939,-1.639627,12.117029,13.756655,0.00000000
comp_1629_p,pos,N,PI(16:0/18:1(11Z)),3.086408,1.625929,13.183823,11.557894,0.00000000
comp_1630_p,pos,N,PI(16:0/18:1(9Z)),3.086408,1.625929,13.183823,11.557894,0.00000000
comp_1645_p,pos,N,PI(16:1(9Z)/18:0),3.086408,1.625929,13.183823,11.557894,0.00000000
comp_1651_p,pos,N,PI(18:0/16:1(9Z)),3.086408,1.625929,13.183823,11.557894,0.00000000
comp_1667_p,pos,N,PI(18:1(11Z)/16:0),3.086408,1.625929,13.183823,11.557894,0.00000000
comp_1679_p,pos,N,PI(18:1(9Z)/16:0),3.086408,1.625929,13.183823,11.557894,0.00000000
comp_1323_p,pos,N,LysoPC(15:0),0.324042,-1.625748,-1.102117,0.52363,0.00000000
comp_1891_p,pos,N,Resolvin D1,3.078653,1.6223,13.145203,11.522904,0.00000000
comp_1814_p,pos,N,"PS(18:0/18:2(9Z,12Z))",0.330888,-1.595583,12.461613,14.057196,0.00000000
comp_1825_p,pos,N,PS(18:1(9Z)/18:1(9Z)),0.330888,-1.595583,12.461613,14.057196,0.00000000
comp_1191_p,pos,N,Heptanal,3.003878,1.586826,13.380677,11.793851,0.00000000
comp_0294_p,pos,N,4-Heptanone,2.985794,1.578115,13.380677,11.802563,0.00000000
comp_1447_p,pos,N,Nonadeca-10(Z)-enoic acid,0.335691,-1.574796,12.773495,14.348291,0.00000000
comp_1862_p,pos,Y,Pyridoxamine 5'-phosphate,0.348759,-1.519698,-2.102557,-0.582859,0.00011700
comp_1832_p,pos,N,"PS(18:2(9Z,12Z)/18:0)",0.350325,-1.513234,12.542121,14.055355,0.00000000
comp_1154_p,pos,N,Gemfibrozil,2.852443,1.512198,-2.986365,-4.498563,0.00559900
comp_1326_p,pos,N,LysoPC(17:0),0.353265,-1.501177,-1.359122,0.142055,0.00000000
comp_1354_p,pos,N,LysoPE(20:0/0:0),0.353265,-1.501177,-1.359122,0.142055,0.00000000
comp_1394_p,pos,N,Myristic acid,2.812506,1.491856,13.380243,11.888387,0.00000000
comp_0570_p,pos,N,Cer(d18:0/24:0),2.80179,1.486349,-4.084055,-5.570404,0.01310300
comp_0628_p,pos,N,Creatine,2.780663,1.475429,12.972031,11.496602,0.00000000
comp_1453_p,pos,N,Norethynodrel,2.652882,1.407561,13.293011,11.885451,0.00000000
comp_1928_p,pos,N,SM(d18:1/16:0),2.53783,1.343595,13.97771,12.634114,0.00000000
comp_1895_p,pos,N,Retinyl beta-glucuronide,2.470749,1.304948,12.868135,11.563186,0.00000000
comp_1149_p,pos,Y,Gamma-CEHC,0.413451,-1.274211,11.57739,12.851601,0.00000000
comp_0143_p,pos,N,2-Hydroxyhexadecanoylcarnitine,0.418546,-1.256543,-1.079458,0.177084,0.00000000
comp_1341_p,pos,N,"LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))",0.421931,-1.244921,-1.025794,0.219128,0.00000000
comp_2119_p,pos,N,Trihexosylceramide (d18:1/18:0),0.434903,-1.201235,-3.565894,-2.364659,0.03284700
comp_0313_p,pos,N,4-Hydroxypropofol,2.29457,1.198224,12.658873,11.460649,0.00000000
comp_1927_p,pos,N,SM(d18:1/14:0),0.436322,-1.196536,-0.879807,0.31673,0.00000000
comp_1075_p,pos,N,Dodecanoic acid,0.437132,-1.193858,11.693907,12.887764,0.00000000
comp_1285_p,pos,N,L-Octanoylcarnitine,0.43773,-1.191888,-1.317986,-0.126099,0.00001200
comp_1950_p,pos,N,Stearic acid,2.277893,1.1877,12.611694,11.423994,0.00000000
comp_1337_p,pos,N,"LysoPC(20:3(5Z,8Z,11Z))",0.450385,-1.150768,-0.862479,0.288289,0.00000000
comp_1338_p,pos,N,"LysoPC(20:3(8Z,11Z,14Z))",0.450385,-1.150768,-0.862479,0.288289,0.00000000
comp_1336_p,pos,N,"LysoPC(20:2(11Z,14Z))",0.459432,-1.122075,-1.816083,-0.694008,0.00172000
comp_1339_p,pos,N,"LysoPC(20:4(5Z,8Z,11Z,14Z))",0.46107,-1.116943,-0.736899,0.380044,0.00000000
comp_1340_p,pos,N,"LysoPC(20:4(8Z,11Z,14Z,17Z))",0.46107,-1.116943,-0.736899,0.380044,0.00000000
comp_1346_p,pos,N,"LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))",2.161885,1.11229,-1.23306,-2.34535,0.01240200
comp_1347_p,pos,N,"LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))",2.161885,1.11229,-1.23306,-2.34535,0.01240200
comp_0215_p,pos,N,3-Hydroxy-cis-5-tetradecenoylcarnitine,2.160962,1.111674,13.463174,12.3515,0.00000000
comp_1911_p,pos,N,Sapropterin,2.158707,1.110167,12.791033,11.680865,0.00000000
comp_1987_p,pos,N,Tetrahydrobiopterin,2.158707,1.110167,12.791033,11.680865,0.00000000
comp_1429_p,pos,N,N6-Acetyl-L-lysine,2.116584,1.081737,12.678044,11.596307,0.00000000
comp_0106_p,pos,N,17-Hydroxyprogesterone,2.108605,1.076289,12.908211,11.831922,0.00000000
comp_2135_p,pos,N,Ubiquinol 8,2.105593,1.074226,13.428906,12.35468,0.00000000
comp_0160_p,pos,N,2-Octenoylcarnitine,0.477565,-1.066232,-2.178502,-1.11227,0.01153400
comp_1775_p,pos,N,Progesterone,2.076819,1.054375,12.656683,11.602307,0.00000000
comp_0683_p,pos,N,Deoxycorticosterone,2.070891,1.050252,12.882174,11.831922,0.00000000
comp_1504_p,pos,N,Palmitoleic acid,2.062934,1.044698,12.890669,11.845971,0.00000000
comp_1335_p,pos,N,LysoPC(20:1(11Z)),0.48955,-1.030473,-2.198891,-1.168417,0.01397900
comp_0477_p,pos,N,Alpha-Tocotrienol,2.008011,1.005767,13.332167,12.3264,0.00000000
comp_0062_p,pos,N,12(13)Ep-9-KODE,2.004862,1.003503,12.452753,11.44925,0.00000000
comp_0054_p,pos,N,11Z-Octadecenylcarnitine,0.512153,-0.965354,-1.294944,-0.32959,0.00094600
comp_0623_p,pos,N,Cortisol,1.947405,0.961553,12.883368,11.921815,0.00000000
comp_0112_p,pos,N,18-Hydroxycorticosterone,1.925358,0.945127,12.883368,11.938241,0.00000000
comp_1088_p,pos,N,E-10-Hydroxydesmethylnortriptyline,1.902343,0.927777,12.397562,11.469784,0.00000000
comp_1944_p,pos,Y,Sphinganine 1-phosphate,0.550459,-0.861294,13.253008,14.114302,0.00013400
comp_0242_p,pos,Y,3-Methoxybenzenepropanoic acid,1.771182,0.824712,12.628904,11.804192,0.00000000
comp_0343_p,pos,N,5-Hydroxyhexanoic acid,0.567327,-0.817748,12.411295,13.229042,0.00000100
comp_1613_p,pos,N,Phenethylamine glucuronide,1.753566,0.810291,12.123564,11.313272,0.00000000
comp_1148_p,pos,N,Gamma-Butyrolactone,0.573435,-0.802297,11.895742,12.698039,0.00000000
comp_1448_p,pos,N,Nonanoylcarnitine,1.72043,0.782769,12.290031,11.507262,0.00000000
comp_1896_p,pos,N,Retinyl ester,1.708497,0.772727,12.229625,11.456897,0.00000000
comp_1345_p,pos,N,"LysoPC(22:4(7Z,10Z,13Z,16Z))",1.708221,0.772495,-2.583201,-3.355695,0.16202900
comp_1093_p,pos,N,Eicosapentaenoic acid,1.697742,0.763617,12.225701,11.462084,0.00000000
comp_1604_p,pos,N,"PG(18:3(9Z,12Z,15Z)/18:1(9Z))",1.69257,0.759215,12.338912,11.579697,0.00000000
comp_1946_p,pos,Y,Sphingosine 1-phosphate,1.680683,0.749047,-1.125258,-1.874306,0.06847400
comp_1949_p,pos,N,Stanozolol,0.595457,-0.747932,12.374224,13.122155,0.00000500
comp_1930_p,pos,N,SM(d18:1/18:1(11Z)),1.648162,0.720858,13.011454,12.290597,0.00000600
comp_1931_p,pos,N,SM(d18:1/18:1(9Z)),1.633528,0.707991,13.011454,12.303463,0.00001000
comp_1325_p,pos,N,LysoPC(16:1(9Z)),0.620426,-0.688668,-0.692508,-0.00384,0.00340200
comp_1817_p,pos,N,"PS(18:0/20:4(5Z,8Z,11Z,14Z))",0.621681,-0.685754,12.372988,13.058741,0.00004200
comp_1818_p,pos,N,"PS(18:0/20:4(8Z,11Z,14Z,17Z))",0.621681,-0.685754,12.372988,13.058741,0.00004200
comp_1828_p,pos,N,"PS(18:1(9Z)/20:3(8Z,11Z,14Z))",0.621681,-0.685754,12.372988,13.058741,0.00004200
comp_1843_p,pos,N,"PS(20:3(8Z,11Z,14Z)/18:1(9Z))",0.621681,-0.685754,12.372988,13.058741,0.00004200
comp_1849_p,pos,N,"PS(20:4(5Z,8Z,11Z,14Z)/18:0)",0.621681,-0.685754,12.372988,13.058741,0.00004200
comp_0209_p,pos,N,"3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide",0.626478,-0.674665,-3.280158,-2.605493,0.18694200
comp_0291_p,pos,N,4-ene-Valproic acid,1.595706,0.674195,12.404786,11.730592,0.00000000
comp_0004_p,pos,N,(3Z)-2-Propylpent-3-enoic acid,1.588688,0.667836,12.404786,11.73695,0.00000000
comp_0127_p,pos,N,2-ene-Valproic acid,1.588688,0.667836,12.404786,11.73695,0.00000000
comp_1770_p,pos,N,Pregnanediol-3-glucuronide,0.640879,-0.641876,-3.277686,-2.63581,0.20930700
comp_0003_p,pos,N,(3E)-2-Propylpent-3-enoic acid,1.551352,0.633526,12.404786,11.77126,0.00000000
comp_1122_p,pos,N,Estrone,1.54595,0.628493,-2.965142,-3.593635,0.25279800
comp_0528_p,pos,Y,Calcidiol,1.524153,0.608008,12.550152,11.942144,0.00000000
comp_0397_p,pos,N,7-Ketocholesterol,1.518295,0.602452,12.561163,11.958711,0.00000000
comp_1348_p,pos,N,"LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z))",0.65976,-0.599987,-0.889279,-0.289292,0.02671800
comp_0401_p,pos,N,7a-Hydroxy-cholestene-3-one,1.506751,0.591441,12.550152,11.958711,0.00000100
comp_1213_p,pos,N,Hydroxybutyrylcarnitine,1.485267,0.570722,12.722244,12.151522,0.00000200
comp_1383_p,pos,Y,MG(0:0/18:1(9Z)/0:0),1.47586,0.561556,13.206226,12.64467,0.00024400
comp_1385_p,pos,N,MG(18:1(9Z)/0:0/0:0),1.47586,0.561556,13.206226,12.64467,0.00024400
comp_0121_p,pos,Y,"1b,3a,12a-Trihydroxy-5b-cholanoic acid",1.475187,0.560898,14.262204,13.701306,0.02493300
comp_0600_p,pos,N,Cholic acid,1.475187,0.560898,14.262204,13.701306,0.02493300
comp_2149_p,pos,N,Ursocholic acid,1.475187,0.560898,14.262204,13.701306,0.02493300
comp_1312_p,pos,N,Linoleyl carnitine,0.692956,-0.529165,-1.48109,-0.951926,0.18157100
comp_0039_p,pos,N,11-beta-Hydroxyandrosterone-3-glucuronide,1.411732,0.497467,13.235185,12.737718,0.00135000
comp_1315_p,pos,N,Lithocholate 3-O-glucuronide,0.711665,-0.490729,-5.593733,-5.103004,0.43037700
comp_0269_p,pos,N,"3,4-Dihydroxyphenylacetone",1.390815,0.475931,12.25905,11.783119,0.00010700
comp_0318_p,pos,N,4-Methoxyphenylacetic acid,1.390815,0.475931,12.25905,11.783119,0.00010700
comp_0689_p,pos,N,Desaminotyrosine,1.390815,0.475931,12.25905,11.783119,0.00010700
comp_1618_p,pos,N,Phenyllactic acid,1.390815,0.475931,12.25905,11.783119,0.00010700
comp_1257_p,pos,N,L-3-Phenyllactic acid,1.380792,0.465496,12.25905,11.793554,0.00015200
comp_1071_p,pos,N,Docosapentaenoic acid,1.347905,0.430719,12.205346,11.774627,0.00001300
comp_1286_p,pos,N,L-Palmitoylcarnitine,0.743919,-0.426783,-1.526163,-1.09938,0.22841000
comp_1816_p,pos,N,"PS(18:0/20:3(8Z,11Z,14Z))",1.341492,0.423838,12.8728,12.448962,0.00610100
comp_1842_p,pos,N,"PS(20:3(8Z,11Z,14Z)/18:0)",1.341492,0.423838,12.8728,12.448962,0.00610100
comp_0375_p,pos,N,5a-Tetrahydrocorticosterone,1.33994,0.422168,12.77049,12.348322,0.00057200
comp_1988_p,pos,N,Tetrahydrocorticosterone,1.33994,0.422168,12.77049,12.348322,0.00057200
comp_1992_p,pos,N,Tetrahydrodeoxycortisol,1.33994,0.422168,12.77049,12.348322,0.00057200
comp_1101_p,pos,N,Epinephrine,1.324691,0.405656,12.412897,12.007241,0.00152700
comp_1455_p,pos,N,Normetanephrine,1.324691,0.405656,12.412897,12.007241,0.00152700
comp_1073_p,pos,N,Dodecanedioic acid,1.323368,0.404214,12.903669,12.499455,0.00255600
comp_0603_p,pos,N,Cinnamic acid,1.309563,0.389086,13.141104,12.752018,0.05018200
comp_2136_p,pos,N,Ubiquinone-1,1.304204,0.38317,12.29849,11.91532,0.00078600
comp_0585_p,pos,N,Ceramide (d18:1/25:0),0.785567,-0.348193,12.377061,12.725254,0.00766300
comp_1279_p,pos,N,L-isoleucyl-L-proline,1.265939,0.340208,12.505912,12.165703,0.00711500
comp_1282_p,pos,N,L-leucyl-L-proline,1.263655,0.337603,12.492547,12.154944,0.00738300
comp_1409_p,pos,N,N-Desmethylaminopyrine,1.250706,0.322743,12.086865,11.764122,0.00066400
comp_2130_p,pos,N,Tuftsin,1.241416,0.311986,-2.513095,-2.825081,0.57734600
comp_0138_p,pos,Y,2-Hydroxydecanedioic acid,1.236716,0.306514,12.154697,11.848183,0.01822500
comp_0230_p,pos,N,3-Hydroxysebacic acid,1.236716,0.306514,12.154697,11.848183,0.01822500
comp_0430_p,pos,N,"9,12-Hexadecadienoylcarnitine",1.22062,0.287614,12.461718,12.174103,0.06802500
comp_0541_p,pos,N,CE(16:1(9Z)),0.824689,-0.278078,11.858002,12.13608,0.01456000
comp_1355_p,pos,N,"LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)",0.83365,-0.262486,-0.455774,-0.193288,0.26039000
comp_1175_p,pos,Y,Glycocholic acid,1.184387,0.244141,12.672554,12.428413,0.05505100
comp_0278_p,pos,N,"3',4'-Dihydrodiol",0.847563,-0.238607,11.771593,12.0102,0.01501800
comp_0168_p,pos,N,2-Piperidinone,1.168313,0.224427,12.809905,12.585478,0.17760600
comp_0262_p,pos,N,3-Pyridylacetic acid,1.16279,0.21759,12.098075,11.880484,0.07381700
comp_1486_p,pos,N,p-Aminobenzoic acid,1.16279,0.21759,12.098075,11.880484,0.07381700
comp_2116_p,pos,N,Trigonelline,1.16279,0.21759,12.098075,11.880484,0.07381700
comp_0214_p,pos,N,3-Hydroxy-9-hexadecenoylcarnitine,1.155923,0.209046,11.940078,11.731032,0.02034100
comp_0409_p,pos,Y,8-Hydroxyguanine,1.140009,0.189045,11.899676,11.710631,0.06220800
comp_1984_p,pos,N,Tetradecanoylcarnitine,1.087385,0.120863,12.968744,12.847881,0.47501400
comp_1245_p,pos,N,Isovalerylcarnitine,0.921693,-0.117642,12.57475,12.692392,0.49425100
comp_2154_p,pos,N,Valerylcarnitine,0.921693,-0.117642,12.57475,12.692392,0.49425100
comp_0601_p,pos,Y,Cholic acid glucuronide,1.081009,0.112378,12.378003,12.265624,0.32151400