PeakID,mass,RT,formula,isomers,putative_metabolite,confidence,map,ppm,RTpercerr,polarity,detections,blankclean1,blankclean1_140317150225,blankclean1_140317152647,blankclean1_140320074732,blankclean1_140320081149,blankclean1_140320083608,blankclean1_140321020358,blankclean1_140321022816,blankclean1_140321025233,blankclean1_140321043538,blankclean1_140321045957,blankclean1_140321052416 n1,134.0215711,10.47105515,C4H6O5,4,(S)-Malate,10,Carbohydrate_Metabolism,0.306660087,-0.085351648,neg,36,130498,337160,337271,914351,1000592,960910,1788698,1706873,1618447,1234046,1367835,1230876 n1094,204.0900293,9.125351088,C11H12N2O2,6,L-Tryptophan,10,Amino_Acid_Metabolism,0.731581306,-0.269387014,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1119,243.0856353,9.389905946,C9H13N3O5,4,Cytidine,10,Nucleotide_Metabolism,0.474251469,1.184331311,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1129,189.0637882,9.364281024,C7H11NO5,4,N-Acetyl-L-glutamate,10,Amino_Acid_Metabolism,0.360496012,-0.907079107,neg,36,12009,21192,20290,36576,36761,31926,35601,38376,34138,26857,32130,27673 n1148,165.0790544,8.1721369,C9H11NO2,7,L-Phenylalanine,10,Amino_Acid_Metabolism,0.450560217,-0.339793907,neg,36,8333,14182,16178,20448,21930,22380,19023,31892,24268,21592,19500,20319 n1256,175.0956928,10.80270244,C6H13N3O3,3,L-Citrulline,10,Amino_Acid_Metabolism,0.016036797,-0.344073407,neg,36,0,3604,0,3840,2918,4105,3206,2924,4950,8171,0,2966 n1261,117.0789788,9.373590359,C5H11NO2,16,L-Valine,10,Amino_Acid_Metabolism,-0.009989026,-0.386924987,neg,36,28740,13791,15052,53906,41947,35799,45316,39616,41033,29387,33075,26603 n14,192.0270457,11.3752222,C6H8O7,12,Citrate,10,Carbohydrate_Metabolism,0.185776662,0.222222058,neg,36,5448,9925,9191,60574,43576,40774,78297,66593,49968,53597,36252,30937 n1444,161.0688361,7.418090487,C6H11NO4,10,L-2-Aminoadipate,10,Amino_Acid_Metabolism,0.161840508,-1.223828406,neg,36,6290,8473,9392,17264,16373,15158,16099,17278,16855,17728,18096,16716 n1462,131.0946011,8.718701314,C6H13NO2,12,L-Leucine,10,Amino_Acid_Metabolism,-0.220468672,1.380247836,neg,36,25567,28616,27560,68445,58903,53771,66423,58216,64173,50921,48233,42605 n1504,219.1107082,7.010710491,C9H17NO5,1,Pantothenate,10,Amino_Acid_Metabolism,0.174206327,-0.838606919,neg,36,9163,17350,19902,23084,23096,23988,25253,25344,28821,26695,27574,27261 n173,342.1164922,10.46367592,C12H22O11,42,Sucrose,10,Carbohydrate_Metabolism,0.795595175,-0.345943642,neg,36,11672,14528,16048,22855,26997,24932,36477,44374,36472,34150,30727,29086 n1762,155.0695441,10.34077749,C6H9N3O2,5,L-Histidine,10,Amino_Acid_Metabolism,0.413430044,-0.473748905,neg,36,11297,27161,32464,40497,38119,44640,55453,47801,56084,79382,49879,53738 n1834,181.0739326,9.639947503,C9H11NO3,11,L-Tyrosine,10,Amino_Acid_Metabolism,0.235009774,-1.128743557,neg,36,5708,8316,8376,10431,10101,9778,10440,11694,9682,14822,10403,10863 n1837,149.0511027,8.86949521,C5H11NO2S,5,L-Methionine,10,Amino_Acid_Metabolism,0.353546251,-0.230650054,neg,36,10764,4749,3030,3824,3896,3967,4440,3484,4218,4203,4965,3893 n1954,156.0171586,7.927985956,C5H4N2O4,2,Orotate,10,Nucleotide_Metabolism,0.311723547,-0.402186488,neg,36,5618,4184,3777,0,3287,3818,3828,3760,3664,4822,3934,4781 n1963,89.04767758,10.34433777,C3H7NO2,9,L-Alanine,10,Amino_Acid_Metabolism,-0.027144401,-0.916304912,neg,36,14648,11043,9908,21991,25451,22616,21774,25077,24544,21075,21434,25002 n1964,89.04763915,10.17326905,C3H7NO2,9,L-Alanine,10,Amino_Acid_Metabolism,-0.458700806,-2.554894136,neg,35,14648,11043,9908,21991,25451,22616,21774,25077,24544,21075,21434,25002 n2144,89.9952739,11.43998844,C2H2O4,1,Oxalate,10,Carbohydrate_Metabolism,-0.401132019,0.175030102,neg,36,16724,14934,16292,17149,18825,19720,19234,16142,20675,18997,17698,18570 n247,118.0266044,9.989216548,C4H6O4,7,Succinate,10,Carbohydrate_Metabolism,-0.047284998,-0.604810471,neg,36,133486,146297,136989,240165,211455,189800,217910,191823,185476,179208,157504,175557 n2562,347.0631759,9.153312872,C10H14N5O7P,7,AMP,10,Nucleotide_Metabolism,0.247404825,4.489872968,neg,36,0,0,0,3001,0,0,0,0,0,0,0,0 n263,147.0531483,9.801764484,C5H9NO4,14,L-Glutamate,10,Amino_Acid_Metabolism,-0.079314793,-0.691342613,neg,36,37435,60933,62179,93589,89391,96536,104916,115355,102039,89446,96824,97901 n2724,146.1055078,15.91312807,C6H14N2O2,8,L-Lysine,10,Amino_Acid_Metabolism,-0.151826594,-0.418472669,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n293,146.0691952,10.35335823,C5H10N2O3,6,L-Glutamine,10,Amino_Acid_Metabolism,0.377692591,-0.734820438,neg,36,4024,13365,9963,41739,32786,34763,35622,39198,39867,29634,28800,25474 n3551,169.0851997,9.238854169,C7H11N3O2,5,N(pi)-Methyl-L-histidine,10,Amino_Acid_Metabolism,0.412289845,-0.550547159,neg,21,0,0,0,0,0,0,0,0,0,0,0,0 n356,133.037494,10.01525574,C4H7NO4,4,L-Aspartate,10,Amino_Acid_Metabolism,-0.120264315,-0.740775646,neg,36,14189,12689,13405,16572,13595,16181,15724,14807,15255,13244,15503,16694 n399,119.0582615,10.14388259,C4H9NO3,11,L-Threonine,10,Amino_Acid_Metabolism,0.18100066,-0.452575208,neg,36,21995,58437,71522,83437,85946,84288,100253,103787,94593,91781,93861,93239 n417,115.0632983,9.535836046,C5H9NO2,4,L-Proline,10,Amino_Acid_Metabolism,-0.275607641,-0.25276103,neg,35,20120,33884,31359,164412,166930,148350,142862,137190,146364,131914,128284,124230 n61,176.032059,9.872545891,C6H8O6,15,Ascorbate,10,Carbohydrate_Metabolism,-0.176343825,-3.58841903,neg,36,7129,4232,4562,3201,3229,2843,4063,2389,3535,2928,3395,4280 n612,105.0426079,10.81528128,C3H7NO3,3,L-Serine,10,Amino_Acid_Metabolism,0.170318887,0.141493342,neg,36,10251,20062,25204,35987,30734,29883,41711,37144,36759,63529,35492,39466 n701,148.0371983,9.917528372,C5H8O5,18,(R)-2-Hydroxyglutarate,10,Amino_Acid_Metabolism,0.123876414,-1.416218965,neg,35,69929,163853,157840,225694,189938,210038,199652,218864,213502,195978,202939,177491 n709,132.0535472,10.49173553,C4H8N2O3,6,L-Asparagine,10,Amino_Acid_Metabolism,0.43299884,0.016544643,neg,36,0,0,0,0,0,0,0,2569,0,0,0,0 n742,88.01599264,7.058250447,C3H4O3,3,Pyruvate,10,Carbohydrate_Metabolism,-0.651709721,2.590849521,neg,36,60612,41632,41184,43103,38944,40059,45378,36591,43221,41149,35037,37133 n765,174.0164101,11.26928859,C6H6O6,3,cis-Aconitate,10,Carbohydrate_Metabolism,-0.171826702,-0.006312431,neg,36,19223,60708,58632,121405,88709,78201,98521,86477,74890,59245,77471,69819 n771,104.0110037,10.3623397,C3H4O4,3,Malonate,10,Nucleotide_Metabolism,0.420378429,-0.362118236,neg,36,60947,76378,76078,88676,70722,79651,98109,92836,97061,93055,91085,100245 n960,174.1116166,17.12499421,C6H14N4O2,2,L-Arginine,10,Amino_Acid_Metabolism,-0.364137053,0.087634188,neg,35,0,0,0,0,1920,0,0,0,0,0,0,0 p1,115.0632513,9.552931418,C5H9NO2,4,L-Proline,10,Amino_Acid_Metabolism,-0.683657739,-0.073939141,pos,36,1071780,2005949,2102857,2528133,2733298,2639643,2534275,2655852,2643973,2401856,2735138,2483150 p1048,219.1105694,7.015155079,C9H17NO5,1,Pantothenate,10,Amino_Acid_Metabolism,-0.459148452,-0.775741459,pos,36,72123,106451,104678,119601,131529,131109,132302,155169,186502,126141,143201,154273 p1055,189.0636316,9.370047096,C7H11NO5,4,N-Acetyl-L-glutamate,10,Amino_Acid_Metabolism,-0.467459764,-0.846062475,pos,36,31248,56468,67890,129152,119606,94405,120262,102212,108941,80939,92760,92203 p1063,113.0589136,8.214213635,C4H7N3O,1,Creatinine,10,Amino_Acid_Metabolism,0.031503426,0.173337008,pos,36,9212,20334,15854,44333,29102,23828,44001,26178,22638,26193,20943,20426 p1108,155.0694649,10.33634764,C6H9N3O2,5,L-Histidine,10,Amino_Acid_Metabolism,-0.097282192,-0.516384559,pos,36,262402,994776,972069,1106432,1328817,1213921,1275348,1446388,1418341,1366073,1485815,1437404 p115,119.0582005,10.17825451,C4H9NO3,11,L-Threonine,10,Amino_Acid_Metabolism,-0.33172927,-0.115264886,pos,36,184000,360111,395336,447898,474468,441248,470026,466707,497971,448747,434133,459239 p1258,243.0851707,9.36779624,C9H13N3O5,4,Cytidine,10,Nucleotide_Metabolism,-1.436927123,0.94608017,pos,36,16917,22030,21151,24801,27851,22288,22597,26861,24224,23216,21397,25560 p1261,89.04766701,10.43802338,C3H7NO2,9,L-Alanine,10,Amino_Acid_Metabolism,-0.145913854,-0.018933176,pos,36,61460,116115,116740,140715,151695,150669,136948,143457,151460,155485,136994,159700 p1291,161.0687577,7.494162559,C6H11NO4,10,L-2-Aminoadipate,10,Amino_Acid_Metabolism,-0.324474987,-0.210884705,pos,36,29442,34308,31288,52187,62575,62794,57022,64495,59941,48565,53834,57164 p13,146.0690457,10.36617047,C5H10N2O3,6,L-Glutamine,10,Amino_Acid_Metabolism,-0.645245765,-0.611980134,pos,36,96491,129308,157466,626102,689820,613860,596585,590235,602407,420838,462533,390545 p135,147.0530486,9.795440383,C5H9NO4,14,L-Glutamate,10,Amino_Acid_Metabolism,-0.757545339,-0.755416584,pos,36,124743,156975,165541,221769,254752,235055,233321,245283,239428,200137,226710,189317 p1531,169.0851208,9.264358261,C7H11N3O2,5,N(pi)-Methyl-L-histidine,10,Amino_Acid_Metabolism,-0.054176325,-0.276014411,pos,36,0,6493,6241,19733,14100,8670,20423,12850,9181,9053,7727,9259 p1543,176.0320483,9.870549282,C6H8O6,15,Ascorbate,10,Carbohydrate_Metabolism,-0.236615529,-3.607917166,pos,30,0,0,0,0,0,0,0,0,0,0,0,0 p1551,161.1050952,9.516074887,C7H15NO3,2,L-Carnitine,10,Amino_Acid_Metabolism,-0.588251347,-1.080302634,pos,36,20657,17988,18022,38649,31704,32599,32193,37184,33425,25911,25352,25543 p1671,181.0738913,9.653279768,C9H11NO3,11,L-Tyrosine,10,Amino_Acid_Metabolism,0.007169836,-0.992002382,pos,36,24950,36671,37321,30786,34559,29344,31618,31515,42124,29715,31993,33834 p185,174.1116168,17.12892744,C6H14N4O2,2,L-Arginine,10,Amino_Acid_Metabolism,-0.363106829,0.110622096,pos,36,58436,77310,57857,81633,81147,92324,89177,82388,81932,84387,90055,82891 p2254,146.1054684,15.92307001,C6H14N2O2,8,L-Lysine,10,Amino_Acid_Metabolism,-0.421799606,-0.356257775,pos,36,7253,11247,10532,14018,12575,11606,12900,12700,13536,12980,17140,13189 p233,103.099626,16.44581831,C5H13NO,1,Choline,10,Amino_Acid_Metabolism,-0.815045474,-1.757357752,pos,36,42309,47245,40547,99330,78862,81295,95822,92782,84759,83326,70097,84395 p2335,111.0432214,9.065598082,C4H5N3O,1,Cytosine,10,Nucleotide_Metabolism,-0.347295631,-0.268447938,pos,36,81660,122685,138505,174090,191702,211637,174288,195724,204209,179449,216046,200664 p240,165.0789726,8.189278656,C9H11NO2,7,L-Phenylalanine,10,Amino_Acid_Metabolism,-0.044588911,-0.130748094,pos,36,52268,72293,67247,63752,82248,72362,77053,78674,79564,58788,68076,70301 p27,257.1025051,10.01522869,C8H20NO6P,1,sn-glycero-3-Phosphocholine,10,Lipid_Metabolism,-1.224621811,-0.345983142,pos,36,11365,41934,38786,128595,124843,126886,134136,139715,107655,89651,88012,86245 p2788,135.0545022,8.133652031,C5H5N5,1,Adenine,10,Nucleotide_Metabolism,0.01653437,0.168128456,pos,36,121978,79809,79617,180987,149935,148983,180144,153588,134117,114860,128344,121589 p2924,145.1102601,9.621148358,C7H15NO2,6,4-Trimethylammoniobutanoate,10,Amino_Acid_Metabolism,-0.137142937,0.011937193,pos,36,38090,13933,9550,71986,64884,53992,69611,60753,45102,38524,34338,32444 p2984,169.0738475,6.957226209,C8H11NO3,4,Pyridoxine,10,Metabolism_of_Cofactors_and_Vitamins,-0.251354985,-2.696136936,pos,36,18734,40428,33621,81584,67565,54617,116134,75521,55584,43909,49330,44997 p315,183.0660031,9.865577383,C5H14NO4P,1,Choline_phosphate,10,Lipid_Metabolism,-0.201380436,-0.347703207,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p332,117.0788805,9.338281385,C5H11NO2,16,L-Valine,10,Amino_Acid_Metabolism,-0.849769352,-0.762153184,pos,36,620975,896040,885543,1009342,1089461,1031839,1053616,1107527,1063926,1114338,1115549,1045622 p3701,151.0492924,9.67939729,C5H5N5O,3,Guanine,10,Nucleotide_Metabolism,-0.778814813,-0.315166942,pos,35,23225,27591,21522,34281,31479,24334,26237,28132,32391,23924,29615,25860 p3707,244.0692834,8.649687883,C9H12N2O6,3,Uridine,10,Nucleotide_Metabolism,-1.051221873,4.971940325,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p385,175.0956554,10.80632664,C6H13N3O3,3,L-Citrulline,10,Amino_Acid_Metabolism,-0.197470703,-0.310639815,pos,36,28117,61306,64258,67741,72834,77998,67572,78420,70659,65835,68906,76139 p4381,145.1102469,13.81481046,C7H15NO2,6,Acetylcholine,10,Lipid_Metabolism,-0.228230853,-0.109830335,pos,36,16734,12867,11147,23088,16175,19911,22306,16592,15132,17310,13410,12919 p4493,94.04176694,4.284633445,C6H6O,2,Phenol,10,Amino_Acid_Metabolism,-1.095893106,4.503254763,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p473,131.0945989,8.79524553,C6H13NO2,12,L-Leucine,10,Amino_Acid_Metabolism,-0.237031303,2.270296858,pos,36,134296,143417,140133,180798,189857,169610,194831,212756,175977,156857,178968,166047 p512,204.0899034,9.130512352,C11H12N2O2,6,L-Tryptophan,10,Amino_Acid_Metabolism,0.114810435,-0.212979757,pos,36,8202,15098,15731,22018,9223,8860,27999,7506,0,5527,9545,7517 p518,149.051035,8.859153899,C5H11NO2S,5,L-Methionine,10,Amino_Acid_Metabolism,-0.100960859,-0.346975259,pos,36,22285,25013,27525,27561,35124,29547,26434,30626,27711,21733,31243,25972 p611,105.0425661,10.80833325,C3H7NO3,3,L-Serine,10,Amino_Acid_Metabolism,-0.227801219,0.077159699,pos,36,25286,30013,34254,46768,39264,52549,51173,48513,45142,42475,42683,47716 p739,133.0374459,10.01026245,C4H7NO4,4,L-Aspartate,10,Amino_Acid_Metabolism,-0.481980999,-0.790263159,pos,36,26010,22938,22899,26789,28503,25989,23182,25165,26252,23436,29624,18357 p778,267.096475,7.790953028,C10H13N5O4,3,Adenosine,10,Nucleotide_Metabolism,-1.066999162,0.140784417,pos,36,172325,105522,117820,629491,483539,365819,603299,485692,384410,247453,216411,227588 p793,75.03200958,10.83580642,C2H5NO2,3,Glycine,10,Amino_Acid_Metabolism,-0.272138098,-0.497645365,pos,35,9312,8291,7156,21467,18058,9898,10145,18739,15216,17569,15362,11794 n1961,123.032053,7.156592315,C6H5NO2,4,Picolinic_acid,9,None_identified,0.186941929,-3.027204398,neg,35,25443,18947,17890,64484,49924,41792,78354,51013,45860,37981,32928,39712 p1952,188.0796169,7.912582467,C7H12N2O4,2,N-Acetylglutamine,9,None_identified,-0.49478049,-1.339370738,pos,36,9136,13412,13639,17140,13013,12933,13418,11906,16226,19341,17712,19051 p2037,123.0320034,7.126193627,C6H5NO2,4,Picolinic_acid,9,None_identified,-0.215929787,-3.439110745,pos,36,73369,64153,71631,203781,175985,143792,231211,188291,192853,122184,118794,120603 n1000,129.0426201,7.818404544,C5H7NO3,6,L-1-Pyrroline-3-hydroxy-5-carboxylate,8,Amino_Acid_Metabolism,0.233238638,-19.29854933,neg,36,63396,48414,46331,93931,90684,97157,110885,94897,102305,97504,94150,92328 n1043,146.0215376,9.737350477,C5H6O5,7,Methyloxaloacetate,8,Carbohydrate_Metabolism,0.120486295,6.956348945,neg,35,28250,91245,76513,55324,56655,57203,50425,58438,51318,47057,52589,50061 n1044,146.0215352,9.976890746,C5H6O5,7,Methyloxaloacetate,8,Carbohydrate_Metabolism,0.104063442,9.190281512,neg,36,28250,91245,76513,55324,56655,57203,50425,58438,51318,47057,52589,50061 n1045,228.2090198,3.495409529,C14H28O2,15,Tetradecanoic_acid,8,Lipid_Metabolism,0.393407112,-15.26554718,neg,36,95145,121904,78412,32754,30742,27700,29574,27342,32864,33583,29884,25655 n1084,148.0736512,6.725543183,C6H12O4,14,"[FA_methyl,hydroxy(5:0)]_3R-methyl-3,5-dihydroxy-pentanoic_acid",8,Lipids:_Fatty_Acyls,0.616141525,-19.86783395,neg,36,44011,16874,18712,22430,23115,27739,26792,28191,26885,31820,23816,26781 n1086,307.0839233,9.554173696,C10H17N3O6S,3,Glutathione,8,Amino_Acid_Metabolism,0.369028208,-2.105296764,neg,36,0,0,0,0,2729,2918,0,0,0,0,0,0 n1097,260.029684,10.72082252,C6H13O9P,46,D-Glucose_6-phosphate,8,Carbohydrate_Metabolism,-0.138493611,0.007672774,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1136,250.0623641,9.517365144,C8H14N2O5S,2,gamma-L-Glutamyl-L-cysteine,8,Amino_Acid_Metabolism,0.056535616,-3.081027788,neg,25,0,0,0,0,0,0,0,0,0,0,0,0 n1189,164.0685511,7.818358662,C6H12O5,25,L-Rhamnulose,8,Carbohydrate_Metabolism,0.494213538,7.947755401,neg,36,19466,19649,16031,16074,15507,16348,16092,16139,14297,15453,13458,13864 n1193,180.0457575,6.905933337,C6H12O4S,1,5-Methylthio-D-ribose,8,Amino_Acid_Metabolism,0.708287255,0.765088238,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1196,130.0266478,7.796445904,C5H6O4,7,"2,5-Dioxopentanoate",8,Carbohydrate_Metabolism,0.290595117,8.477971621,neg,36,52122,44416,31498,52215,45046,41936,57725,51679,48930,41982,39689,36686 n1206,182.0791219,10.09284624,C6H14O6,6,D-Sorbitol,8,Carbohydrate_Metabolism,0.449634099,19.45350634,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1208,194.0790265,8.563209284,C7H14O6,18,1-O-Methyl-myo-inositol,8,Carbohydrate_Metabolism,-0.069721336,-7.52894191,neg,35,0,0,0,38201,27941,25895,32773,34583,28923,32163,25927,26178 n1210,190.0478214,8.203539078,C7H10O6,4,"[FA_hydroxy,oxo(7:0/2:0)]_4-hydroxy-2-oxo-Heptanedioic_acid",8,Amino_Acid_Metabolism,0.428534041,-4.719830816,neg,35,13400,12036,10577,12125,10037,10698,14487,12403,13727,11841,10712,14334 n1212,448.0610655,11.24205755,C16H20N2O9S2,2,Glucobrassicin,8,Amino_Acid_Metabolism,0.079136686,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1226,161.0688535,9.853805179,C6H11NO4,10,O-Acetyl-L-homoserine,8,Amino_Acid_Metabolism,0.269864283,16.36955407,neg,36,3409,3229,3116,13661,10747,12335,12453,13247,13101,14121,13001,11679 n1230,666.2226955,11.44160005,C24H42O21,14,Glycogen,8,Carbohydrate_Metabolism,1.23910057,0,neg,25,0,0,0,0,0,0,0,0,0,0,0,0 n1252,172.0137393,10.02914434,C3H9O6P,3,sn-Glycerol_3-phosphate,8,Lipid_Metabolism,0.344655844,1.612404705,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1255,257.1029181,10.03875103,C8H20NO6P,1,sn-glycero-3-Phosphocholine,8,Lipid_Metabolism,0.381689672,-0.11193003,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1264,180.0423179,9.422947386,C9H8O4,11,2-Hydroxy-3-(4-hydroxyphenyl)propenoate,8,Amino_Acid_Metabolism,0.321554767,24.5962421,neg,36,12209,4204,4416,0,0,2811,0,0,0,0,0,0 n1270,130.0267075,6.72722413,C5H6O4,7,"2,5-Dioxopentanoate",8,Carbohydrate_Metabolism,0.749799922,-6.068495637,neg,36,45323,32591,27455,39700,34247,33869,46059,44019,42346,32209,26655,32142 n1274,254.1002172,9.86207644,C9H18O8,2,3-beta-D-Galactosyl-sn-glycerol,8,Carbohydrate_Metabolism,0.185897967,21.81218704,neg,36,4298,11505,15500,14331,16101,13327,16513,15590,15040,15843,16623,16842 n1349,150.068057,4.370728122,C9H10O2,10,Phenylpropanoate,8,Amino_Acid_Metabolism,-0.153044492,-41.60054232,neg,36,12095,4683,4203,5798,7890,7934,4802,4519,8044,4557,6289,7218 n1398,176.054579,10.18765681,C4H8N4O4,1,Allantoate,8,Nucleotide_Metabolism,0.10778278,-0.520696252,neg,18,0,0,0,0,0,0,0,0,0,0,0,0 n1422,104.0109822,6.87884578,C3H4O4,3,Hydroxypyruvate,8,Amino_Acid_Metabolism,0.213369562,-25.94306957,neg,36,185331,8236,4509,4850,3621,4278,5198,7730,7637,4494,8038,7064 n1426,194.042655,10.72967512,C6H10O7,16,D-Glucuronate,8,Carbohydrate_Metabolism,-0.025761268,-6.81285256,neg,36,0,0,0,7802,0,5474,5126,4613,3146,4006,3528,4348 n143,162.0528494,9.642531952,C6H10O5,25,2-Dehydro-3-deoxy-L-rhamnonate,8,Carbohydrate_Metabolism,0.181238636,19.18207512,neg,36,56673,65254,66281,89846,89528,80943,94146,85301,86327,71807,75524,91321 n1483,160.0371835,9.390142191,C6H8O5,5,2-Oxoadipate,8,Amino_Acid_Metabolism,0.022163875,11.98275979,neg,35,15238,10779,9378,12667,14009,10693,13797,11895,10958,11933,10004,11423 n152,300.1210092,7.134866188,C14H20O7,1,Salidroside,8,Amino_Acid_Metabolism,0.330389995,16.97492631,neg,36,0,0,3565,0,0,0,0,0,3111,0,0,0 n1553,163.0667438,8.594085303,C6H13NO2S,6,S-Methyl-L-methionine,8,Amino_acid_Metabolism,0.268802024,-34.78119834,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1604,145.0375093,8.006223056,C5H7NO4,2,2-Oxoglutaramate,8,Amino_Acid_Metabolism,-0.004614724,3.336674974,neg,35,16574,17450,21067,23456,25331,22178,24674,24740,24111,23983,26378,27127 n1626,114.0317388,6.91838117,C5H6O3,6,"2-Hydroxy-2,4-pentadienoate",8,Amino_Acid_Metabolism,0.427729064,-10.93853765,neg,36,57367,52416,41622,41832,39118,38443,50827,47916,48792,48018,36008,37258 n1640,176.0684702,8.884683637,C7H12O5,7,(2S)-2-Isopropylmalate,8,Amino_Acid_Metabolism,-0.055409878,1.38093118,neg,36,47749,21371,22336,24303,22982,25159,28657,25487,30598,29167,24924,24016 n1672,145.0375085,7.018578041,C5H7NO4,2,2-Oxoglutaramate,8,Amino_Acid_Metabolism,-0.010419118,-10.26566021,neg,36,16574,17232,21067,23456,25331,22178,24674,21815,24111,23983,26378,27127 n1673,182.0579995,4.619714506,C9H10O4,13,3-Methoxy-4-hydroxyphenylglycolaldehyde,8,Amino_Acid_Metabolism,0.491860876,-27.87785932,neg,36,32505,18144,17547,22397,19688,19776,26457,22178,21070,19910,20006,20330 n1693,190.0954305,9.917741661,C7H14N2O4,5,"LL-2,6-Diaminoheptanedioate",8,Amino_Acid_Metabolism,0.37109314,-17.69712582,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1697,200.177676,3.569402819,C12H24O2,10,Dodecanoic_acid,8,Lipid_Metabolism,0.229924553,-21.27651796,neg,36,216515,110729,89740,72163,73852,75498,73496,74081,69129,79166,82831,77067 n1710,121.0197917,6.721023218,C3H7NO2S,2,L-Cysteine,8,Amino_Acid_Metabolism,0.34436204,-38.9840353,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1736,174.0527996,9.564071976,C7H10O5,6,Shikimate,8,Amino_Acid_Metabolism,-0.11714703,-6.421781285,neg,36,26865,28305,27800,26651,23293,25148,26161,26052,25686,24681,28519,24382 n1748,134.0579429,6.945936594,C5H10O4,8,Deoxyribose,8,Carbohydrate_Metabolism,0.2455439,-10.97816186,neg,36,28944,18675,20728,37712,30634,34010,41612,35437,37588,31155,33227,33070 n1764,189.0637911,7.002078762,C7H11NO5,4,L-2-Amino-6-oxoheptanedioate,8,Amino_Acid_Metabolism,0.376126943,-31.17308149,neg,36,0,3101,3968,5238,7231,4007,4484,4564,3999,5097,4410,3943 n1779,207.0895942,7.966762811,C11H13NO3,6,N-Acetyl-L-phenylalanine,8,Amino_Acid_Metabolism,0.261629969,17.63450628,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1787,136.0524549,9.592439171,C8H8O2,16,Phenylacetic_acid,8,Amino_Acid_Metabolism,0.183349449,30.29743994,neg,36,22161,19723,11633,15199,15277,15618,14931,12835,12372,14742,13444,11694 n1839,182.0580514,6.700742102,C9H10O4,13,3-(4-Hydroxyphenyl)lactate,8,Amino_Acid_Metabolism,0.776505075,-4.546051331,neg,35,53918,18541,19333,23706,22526,18319,26673,24849,22028,19839,20617,22683 n1844,138.0317022,4.394983013,C7H6O3,7,Gentisate_aldehyde,8,Amino_Acid_Metabolism,0.015686063,-32.78459958,neg,36,14824,17224,16158,14878,13918,14447,17111,14556,14211,12498,13934,14712 n1856,88.01600786,10.29338011,C3H4O3,3,3-Oxopropanoate,8,Carbohydrate_Metabolism,-0.478726608,21.01522059,neg,36,41226,29321,24824,58974,49702,50035,70135,61614,54422,52427,53683,61929 n1859,192.0634343,9.013332674,C7H12O6,6,Quinate,8,Amino_Acid_Metabolism,0.230872667,-28.2955559,neg,36,5018,5016,9026,10427,9139,8919,10406,11119,9882,5527,8582,9740 n1899,162.0164878,7.00374605,C5H6O6,2,4-Hydroxy-2-oxoglutarate,8,Carbohydrate_Metabolism,0.295244458,-44.55490236,neg,36,0,0,0,0,2953,0,4379,3714,3297,3935,0,0 n1948,120.0572991,8.837079435,C8H8O,8,Phenylacetaldehyde,8,Amino_Acid_Metabolism,-1.840044489,37.9029503,neg,36,3606,3845,3856,5550,3867,3600,5049,4593,4644,4957,3592,4953 n1952,172.0372878,8.733152269,C7H8O5,9,3-Dehydroshikimate,8,Amino_Acid_Metabolism,0.626721753,-6.420874552,neg,36,0,4420,8901,5087,7170,7884,4416,8473,8330,4416,8826,4241 n1957,267.096735,7.767709839,C10H13N5O4,3,Adenosine,8,Nucleotide_Metabolism,-0.093673765,-0.157971221,neg,36,12127,3674,0,15948,10276,9167,14108,10719,10032,9511,7649,4046 n1970,160.0371934,7.772623057,C6H8O5,5,2-Oxoadipate,8,Amino_Acid_Metabolism,0.083992326,-6.334038686,neg,35,18686,11591,9222,17332,11328,11196,14737,9385,14440,11529,12381,9490 n1981,168.0422639,8.917728741,C8H8O4,17,Homogentisate,8,Amino_Acid_Metabolism,0.023165482,17.65886307,neg,36,31519,27085,23902,63911,57308,55061,65553,57578,61883,59027,60135,58575 n1986,146.0214506,6.955968066,C5H6O5,7,Methyloxaloacetate,8,Carbohydrate_Metabolism,-0.475588687,-30.24767098,neg,36,16107,7689,4448,4516,4198,6735,5588,7822,4761,5043,3741,4328 n1989,159.0895179,8.63672416,C7H13NO3,10,5-Acetamidopentanoate,8,Amino_Acid_Metabolism,-0.138623023,19.16721649,neg,36,13777,9268,9400,19505,16198,14115,21259,15436,15583,10735,10718,10284 n1991,86.03664362,11.10364548,C4H6O2,7,Diacetyl,8,Carbohydrate_Metabolism,-1.585180706,44.97628282,neg,36,89555,50287,38075,32613,30110,27883,33129,34406,32661,33887,36567,30695 n2028,86.0366885,9.621356505,C4H6O2,7,Diacetyl,8,Carbohydrate_Metabolism,-1.063511943,36.49919859,neg,36,125271,68687,48681,50783,48856,49470,51461,47838,46581,42437,46536,45520 n2076,430.3809848,3.611508215,C29H50O2,8,[PR]_Vitamin_E,8,Lipid_Metabolism,-0.221103816,-10.75705114,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2110,160.0847912,9.510958478,C6H12N2O3,4,D-Alanyl-D-alanine,8,Amino_Acid_Metabolism,0.007270709,8.551369063,neg,36,6045,11398,11535,12830,17143,14949,18941,16714,14659,16518,16537,15638 n2141,178.0477504,9.892497174,C6H10O6,26,"D-Glucono-1,5-lactone",8,Carbohydrate_Metabolism,0.058419332,12.12711572,neg,36,11004,11903,12797,15897,12109,15017,16608,16986,16138,14608,16856,16818 n2163,204.1110958,9.728940973,C8H16N2O4,5,N6-Acetyl-N6-hydroxy-L-lysine,8,Amino_Acid_Metabolism,0.420135381,19.20515727,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2214,566.0562354,10.46585262,C15H24N2O17P2,3,UDP-glucose,8,Carbohydrate_Metabolism,2.129478182,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2240,215.0561174,10.55723188,C5H14NO6P,1,sn-glycero-3-Phosphoethanolamine,8,Lipid_Metabolism,1.103828377,30.49461604,neg,35,0,5216,10692,4298,5119,11552,8682,9414,9795,10734,8727,9295 n2245,165.0790146,9.629222285,C9H11NO2,7,D-Phenylalanine,8,Amino_Acid_Metabolism,0.209509085,22.71851179,neg,36,11195,12442,10425,16843,18843,17107,18495,17620,18091,15744,14228,16021 n2266,219.0743243,7.091960144,C8H13NO6,4,O-Succinyl-L-homoserine,8,Amino_Acid_Metabolism,0.156344896,-30.26074687,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2286,104.0473378,9.014691357,C4H8O3,13,4-Hydroxybutanoic_acid,8,Carbohydrate_Metabolism,-0.11689203,11.03548781,neg,36,32418,20234,18992,34033,27571,23245,47244,28643,32829,23585,24005,35654 n2289,244.0695482,9.041821528,C9H12N2O6,3,Pseudouridine,8,Nucleotide_Metabolism,0.033748763,7.521414474,neg,35,0,0,0,3803,3141,2673,0,3437,0,0,0,3335 n2309,122.0037711,7.708192052,C3H6O3S,1,3-Mercaptolactate,8,Amino_Acid_Metabolism,0.090662509,-11.73332281,neg,36,0,3833,3956,4217,4173,7798,3760,9046,8412,3498,8778,4435 n2392,129.0789947,9.167142931,C6H11NO2,9,L-Pipecolate,8,Amino_Acid_Metabolism,0.113500014,-5.4268078,neg,30,13695,9964,4381,5180,9319,4609,5784,7881,9922,5489,4638,7597 n2402,152.0473052,10.51769027,C8H8O3,25,"3,4-Dihydroxyphenylacetaldehyde",8,Amino_Acid_Metabolism,-0.229055155,43.58895846,neg,35,40075,26894,24592,44509,43235,38303,42448,44471,45412,45017,44130,44123 n2432,162.0351284,4.328568721,C6H10O3S,3,"1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one",8,Amino_Acid_Metabolism,0.360118498,-49.10547669,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n2448,219.0742416,9.442577149,C8H13NO6,4,O-Succinyl-L-homoserine,8,Amino_Acid_Metabolism,-0.220781658,2.166113072,neg,36,0,0,0,3213,2793,2960,0,2967,4183,4121,0,0 n2468,232.1059433,9.180505478,C9H16N2O5,5,N2-Succinyl-L-ornithine,8,Amino_Acid_Metabolism,0.10053448,-10.89205984,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2507,167.0583032,8.069212307,C8H9NO3,9,Isopyridoxal,8,Metabolism_of_Cofactors_and_Vitamins,0.378095974,19.79894771,neg,35,0,0,0,23811,0,0,23040,0,0,0,0,0 n2517,165.046047,9.410346847,C5H11NO3S,4,L-Methionine_S-oxide,8,Amino_Acid_Metabolism,0.466283872,1.368115744,neg,36,0,0,0,3370,3253,2859,3654,0,3083,3368,4576,3703 n2546,173.0688893,7.621266997,C7H11NO4,6,N-Acetyl-L-glutamate_5-semialdehyde,8,Amino_Acid_Metabolism,0.457978373,1.327485949,neg,36,11845,21061,19803,23470,21797,23341,27770,22528,25341,22712,22725,24048 n256,284.2713983,3.424533456,C18H36O2,12,Octadecanoic_acid,8,Lipid_Metabolism,-0.463200409,-6.706614039,neg,36,3064378,1311409,801119,144154,139727,135019,135518,131474,140526,134975,137691,131412 n2764,110.0366664,8.610059958,C6H6O2,5,p-Benzenediol,8,Amino_Acid_Metabolism,-1.032386889,26.38470169,neg,35,13002,10230,10124,7278,8090,4160,5526,8029,4427,5331,3362,4200 n2793,104.0473725,6.746494699,C4H8O3,13,4-Hydroxybutanoic_acid,8,Carbohydrate_Metabolism,0.21593659,-18.8747127,neg,36,41053,19196,17596,26093,19163,16774,21335,18900,16710,18130,14890,16320 n2849,188.0320998,9.908829554,C7H8O6,6,"(Z)-But-2-ene-1,2,3-tricarboxylate",8,Carbohydrate_Metabolism,0.051907767,-23.21955609,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n2857,663.1099343,9.419306817,C21H27N7O14P2,1,NAD+,8,Energy_Metabolism,1.227949331,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2887,84.02098806,8.557734314,C4H4O2,2,3-Butynoate,8,Carbohydrate_Metabolism,-1.689283982,4.086492753,neg,36,11880,11637,5016,15736,14925,15285,18784,17753,15521,13141,14795,13558 n2889,84.02100553,6.895609954,C4H4O2,2,3-Butynoate,8,Carbohydrate_Metabolism,-1.481413843,-19.03258995,neg,36,11880,11637,8000,15736,12974,13666,18784,17753,16514,15931,15152,13558 n2917,131.0582212,7.185370679,C5H9NO3,14,L-Glutamate_5-semialdehyde,8,Amino_Acid_Metabolism,-0.143589461,-17.03470855,neg,36,8563,8466,8298,25260,22031,17290,21460,17252,18035,14312,11456,15394 n2923,131.0218649,10.00447305,C4H5NO4,3,Iminoaspartate,8,Metabolism_of_Cofactors_and_Vitamins,0.03753263,0.309340243,neg,36,12717,2803,2310,2967,3131,3528,3951,3850,3798,3656,3371,4173 n2976,117.0425847,10.10031534,C4H7NO3,5,L-2-Amino-3-oxobutanoic_acid,8,Amino_Acid_Metabolism,-0.045109742,14.8757995,neg,36,10461,10361,15492,26331,21008,22943,29696,30623,30128,25030,30240,33100 n2999,220.0847618,7.846376421,C11H12N2O3,3,5-Hydroxy-L-tryptophan,8,Amino_Acid_Metabolism,-0.12823236,3.297928117,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3055,163.0481494,8.874006628,C5H9NO5,4,L-erythro-4-Hydroxyglutamate,8,Amino_Acid_Metabolism,0.487032426,-44.2613018,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3066,158.0691144,9.352227815,C6H10N2O3,2,4-Methylene-L-glutamine,8,Carbohydrate_Metabolism,-0.162031805,4.260229839,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3076,272.0896201,8.185148641,C12H16O7,2,Arbutin,8,Carbohydrate_Metabolism,0.037095305,19.40044436,neg,17,0,0,0,0,0,0,0,0,0,0,0,0 n3161,278.1300048,4.910566672,C11H22N2O4S,1,Pantetheine,8,Metabolism_of_Cofactors_and_Vitamins,-0.09047955,-14.97407849,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n317,136.0371725,8.979711349,C4H8O5,3,"[FA_trihydroxy(4:0)]_2,3,4-trihydroxy-butanoic_acid",8,Carbohydrate_Metabolism,0.018565904,-9.883372766,neg,36,22332,18942,20233,35286,41319,42066,46601,50623,57895,36498,44724,39516 n3200,165.0426851,7.291860625,C8H7NO3,8,Formylanthranilate,8,Amino_Acid_Metabolism,0.576485276,5.017962071,neg,36,9781,12728,12267,12500,12046,13183,13332,11208,13825,12344,12270,12762 n3208,166.0629721,4.641461485,C9H10O3,17,3-(3-Hydroxy-phenyl)-propanoic_acid,8,Amino_Acid_Metabolism,-0.168111554,-38.73548068,neg,36,8745,10440,4200,4214,4105,7731,3950,4195,4868,8627,3418,3058 n3226,158.0327309,8.350810301,C5H6N2O4,3,(S)-Dihydroorotate,8,Nucleotide_Metabolism,-0.18401134,-16.71490879,neg,36,4965,8444,10873,11042,10416,10846,13370,13914,14279,12203,14532,16122 n3260,122.0037699,9.38809226,C3H6O3S,1,3-Mercaptolactate,8,Amino_Acid_Metabolism,0.081181137,8.260178228,neg,35,0,4161,4717,7050,8513,8614,4337,4718,7704,7879,4737,5405 n3298,159.089592,4.668508042,C7H13NO3,10,5-Acetamidopentanoate,8,Amino_Acid_Metabolism,0.326777229,-49.54037734,neg,36,11100,10744,9381,21102,14935,13774,19046,12881,14696,11747,11436,10997 n3358,170.0579188,7.158798158,C8H10O4,6,"3,4-Dihydroxyphenylethyleneglycol",8,Amino_Acid_Metabolism,0.052006073,8.07913586,neg,36,9737,7640,4779,4389,3259,4214,4358,4190,3787,3824,3493,3172 n3410,229.0607743,7.321678274,C17H23N4O9P,1,Reduced_FMN,8,Metabolism_of_Cofactors_and_Vitamins,2.790867983,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3501,177.0459166,9.019313832,C6H11NO3S,3,N-Formyl-L-methionine,8,Amino_Acid_Metabolism,-0.301490636,24.2127565,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3511,210.0374799,22.51748124,C6H10O8,6,D-Glucarate,8,Carbohydrate_Metabolism,-0.428874134,43.15178919,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3512,304.240496,3.420552591,C20H32O2,38,"[FA_(20:4)]_5Z,8Z,11Z,14Z-eicosatetraenoic_acid",8,Lipids:_Fatty_Acyls,0.874239833,-10.57437776,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3572,229.0606804,8.663209021,C17H23N4O9P,1,Reduced_FMN,8,Metabolism_of_Cofactors_and_Vitamins,2.380978427,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3669,154.0031361,8.926206999,C3H7O5P,3,Propanoyl_phosphate,8,Carbohydrate_Metabolism,0.169288763,8.72777013,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n3797,258.0852688,7.689864445,C10H14N2O6,3,(1-Ribosylimidazole)-4-acetate,8,Amino_Acid_Metabolism,0.305431536,-7.778717563,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n495,256.2402217,3.454597178,C16H32O2,16,Hexadecanoic_acid,8,Lipid_Metabolism,-0.032548644,-10.39276803,neg,36,1301446,1379425,877017,197072,202953,197962,205219,201040,193620,195487,190248,193603 n512,97.96729436,11.4155242,H2O4S,1,Sulfate,8,Nucleotide_Metabolism,-0.87417148,10.60340875,neg,36,46215,135301,144700,156763,149210,164575,161515,168817,173052,144805,168865,161344 n522,210.0740283,8.441776867,C7H14O7,4,Sedoheptulose,8,Energy_Metabolism,0.325162871,-7.158870011,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n595,254.2246555,3.429324897,C16H30O2,19,(9Z)-Hexadecenoic_acid,8,Lipid_Metabolism,0.296979875,-13.83267666,neg,36,16270,35688,27523,22402,24215,19733,21878,22555,23142,19277,20851,19021 n682,180.0634,11.49431299,C6H12O6,57,myo-Inositol,8,Carbohydrate_Metabolism,0.055424687,6.055714968,neg,36,3402,5344,4700,12825,13228,11647,20745,14862,14101,24323,15028,14262 n699,164.0473971,8.679407455,C9H8O3,13,enol-Phenylpyruvate,8,Amino_Acid_Metabolism,0.348135349,21.13120799,neg,35,10195,7613,8942,16715,13215,14391,22082,15651,12318,11147,12181,8983 n704,106.026569,8.68424783,C3H6O4,2,D-Glycerate,8,Carbohydrate_Metabolism,-0.387056947,-12.42548891,neg,36,20797,14130,14314,74244,58782,56303,68674,59716,63685,52670,56472,52150 n716,196.0582877,9.755762729,C6H12O7,11,L-Gulonate,8,Carbohydrate_Metabolism,-0.113750231,-3.312469987,neg,36,4532,11290,10802,119778,53410,40312,103157,54401,43585,35883,31689,30609 n721,166.0477176,9.29247021,C5H10O6,8,L-Arabinonate,8,Carbohydrate_Metabolism,-0.135084814,-7.310072945,neg,36,61328,42771,33436,28723,27093,27379,27586,32696,28240,26555,30140,26655 n752,166.047728,8.761563117,C5H10O6,8,L-Arabinonate,8,Carbohydrate_Metabolism,-0.072338654,-13.81252898,neg,35,61328,43278,33436,28723,27093,27379,27586,32696,28240,26555,30140,26655 n767,196.037215,9.834109633,C9H8O5,3,"3-(3,4-Dihydroxyphenyl)pyruvate",8,Amino_Acid_Metabolism,0.178455036,31.36532254,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n773,504.1692786,11.01364706,C18H32O16,22,Maltotriose,8,Carbohydrate_Metabolism,0.473320565,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n798,192.0270922,9.312757144,C6H8O7,12,Isocitrate,8,Carbohydrate_Metabolism,0.428286109,-42.67239706,neg,36,5129,5072,4554,28691,23305,24269,34832,40567,26291,24378,23915,22350 n846,212.0321449,9.897047839,C9H8O6,3,2-Hydroxy-6-ketononatrienedioate,8,Amino_Acid_Metabolism,0.258746391,16.72256714,neg,35,0,0,0,11883,15257,12923,10900,10505,12593,12012,5737,16444 n858,180.063449,10.00851458,C6H12O6,57,myo-Inositol,8,Carbohydrate_Metabolism,0.327626049,-7.890637202,neg,35,4028,5344,4847,12728,10985,13553,18328,16318,14475,16396,20576,14210 n963,180.0634499,8.496377157,C6H12O6,57,myo-Inositol,8,Carbohydrate_Metabolism,0.332469249,-27.09240607,neg,36,4661,7768,4272,15876,13894,16673,18702,21297,18599,15579,20576,18075 p1051,160.0847372,9.491721215,C6H12N2O3,4,D-Alanyl-D-alanine,8,Amino_Acid_Metabolism,-0.329893939,8.366026348,pos,36,36933,44122,45997,52790,59219,61563,47442,67424,62122,47287,55635,52014 p1114,203.0794078,9.068011924,C8H13NO5,2,N2-Acetyl-L-aminoadipate,8,Amino_Acid_Metabolism,0.186131954,3.995761593,pos,36,36893,100762,96342,116517,128620,110233,113564,142111,128190,108800,134031,124543 p1115,221.0898482,9.061009329,C8H15NO6,7,N-Acetyl-D-glucosamine,8,Amino_Acid_Metabolism,-0.415025853,-0.318929278,pos,36,16025,9899,20180,9246,9583,7823,8725,11124,10542,8151,9843,7469 p1156,142.0742414,8.23151115,C6H10N2O2,1,Ectoine,8,Amino_Acid_Metabolism,0.080377567,-22.97733877,pos,36,54073,64626,61018,67049,67007,61461,65321,60852,62150,59126,67662,60996 p1158,250.0619334,9.499579346,C8H14N2O5S,2,gamma-L-Glutamyl-L-cysteine,8,Amino_Acid_Metabolism,-1.666152694,-3.274023526,pos,27,0,0,0,0,0,0,0,0,0,0,0,0 p1201,180.0455536,7.472490624,C6H12O4S,1,5-Methylthio-D-ribose,8,Amino_Acid_Metabolism,-0.424105267,8.288986923,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1232,307.0835066,9.561361522,C10H17N3O6S,3,Glutathione,8,Amino_Acid_Metabolism,-0.988094781,-2.028538325,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1310,165.0459239,9.407500554,C5H11NO3S,4,L-Methionine_S-oxide,8,Amino_Acid_Metabolism,-0.279118266,1.338274095,pos,36,8295,18698,8262,22512,22448,19988,13297,26234,22721,22238,28006,27158 p1337,204.1109202,9.829305753,C8H16N2O4,5,N6-Acetyl-N6-hydroxy-L-lysine,8,Amino_Acid_Metabolism,-0.43990793,20.03013483,pos,35,12074,18637,19518,20687,14078,12960,19587,22715,14203,18810,19142,19847 p1345,159.0895087,9.110267646,C7H13NO3,10,5-Acetamidopentanoate,8,Amino_Acid_Metabolism,-0.196984107,23.36883159,pos,36,74299,62252,64161,71333,83761,61288,79436,93792,66463,59931,64590,70879 p1455,142.0742415,9.622521312,C6H10N2O2,1,Ectoine,8,Amino_Acid_Metabolism,0.081028952,-5.200009688,pos,35,45305,41921,42692,43731,52575,45880,48321,53594,42677,52101,45399,46217 p1458,176.0545027,10.19695655,C4H8N4O4,1,Allantoate,8,Nucleotide_Metabolism,-0.325589289,-0.429020142,pos,18,0,0,0,0,0,0,0,0,0,0,0,0 p1467,120.0574601,7.024717313,C8H8O,8,Phenylacetaldehyde,8,Amino_Acid_Metabolism,-0.498851076,21.88204358,pos,36,10255,7357,12444,17487,24164,16546,27330,21343,18464,19093,15177,16774 p1529,84.02102124,7.681535552,C4H4O2,2,3-Butynoate,8,Carbohydrate_Metabolism,-1.294430208,-6.853936507,pos,36,0,3749,0,6612,0,6502,7491,7698,5352,4169,4340,6372 p1535,138.0316825,8.137052789,C7H6O3,7,4-Hydroxybenzoate,8,Metabolism_of_Cofactors_and_Vitamins,-0.12688794,9.598758148,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p1559,267.0964395,9.075995451,C10H13N5O4,3,Deoxyguanosine,8,Nucleotide_Metabolism,-1.199796111,19.08606297,pos,35,143474,97967,104746,684585,503679,400517,700569,485787,398266,261478,232973,237774 p1560,347.0627836,9.163314531,C10H14N5O7P,7,AMP,8,Nucleotide_Metabolism,-0.882940715,4.604047155,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p1563,188.1272414,15.87454237,C7H16N4O2,5,Homoarginine,8,Amino_Acid_Metabolism,-0.471024269,18.76015811,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1604,161.0476325,6.993542693,C9H7NO2,7,"4,6-Dihydroxyquinoline",8,Amino_Acid_Metabolism,-0.294931408,12.6167713,pos,36,0,0,0,0,35737,0,5253,36148,0,0,0,4551 p1649,255.073958,9.77965026,C11H13NO6,1,Nicotinate_D-ribonucleoside,8,Metabolism_of_Cofactors_and_Vitamins,-1.30148276,-30.44792172,pos,36,0,0,0,0,0,0,0,0,0,0,0,6226 p1653,131.0582066,10.22936981,C5H9NO3,14,L-Glutamate_5-semialdehyde,8,Amino_Acid_Metabolism,-0.255026109,17.79183086,pos,36,40451,36812,30326,169100,111124,95009,105338,79895,74305,51249,59176,51586 p1705,232.105731,9.224429653,C9H16N2O5,5,N2-Succinyl-L-ornithine,8,Amino_Acid_Metabolism,-0.81433779,-10.36402261,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1851,149.1051967,8.079907144,C6H15NO3,1,Triethanolamine,8,Lipid_Metabolism,0.044788843,17.50318377,pos,35,31471,29706,26872,41489,47930,31850,34382,32767,27352,26907,26512,31270 p1878,158.0691159,9.346858777,C6H10N2O3,2,4-Methylene-L-glutamine,8,Carbohydrate_Metabolism,-0.152291042,4.205234841,pos,36,8863,10494,17271,23373,26200,20719,22570,24225,20331,26724,21407,26848 p1891,122.0479579,6.815553796,C6H6N2O,4,Nicotinamide,8,Metabolism_of_Cofactors_and_Vitamins,-0.426892024,3.109739722,pos,35,234726,127453,94601,98960,93402,79845,97342,93056,86677,66315,68439,75090 p1938,164.0472994,9.081218081,C9H8O3,13,enol-Phenylpyruvate,8,Amino_Acid_Metabolism,-0.247584551,24.62086306,pos,35,6338,6850,6358,0,0,6550,7207,7694,8117,7210,6009,6635 p1955,145.073842,10.09638615,C6H11NO3,9,"[FA_oxo,amino(6:0)]_3-oxo-5S-amino-hexanoic_acid",8,Amino_Acid_Metabolism,-0.330638442,15.03261887,pos,35,70151,44219,48497,88660,86262,91058,97531,100647,97325,89299,80572,78788 p2002,170.0578369,7.292321308,C8H10O4,6,"3,4-Dihydroxyphenylethyleneglycol",8,Amino_Acid_Metabolism,-0.42980136,9.762216296,pos,36,17530,8192,13110,7148,9101,6981,7350,7611,15605,8012,10443,11732 p2036,204.1109371,9.433639619,C8H16N2O4,5,N6-Acetyl-N6-hydroxy-L-lysine,8,Amino_Acid_Metabolism,-0.357135497,16.67603517,pos,36,10426,18369,19518,20687,14078,12960,19587,22098,10246,18810,19142,10545 p2053,145.0851114,10.64242887,C5H11N3O2,3,4-Guanidinobutanoate,8,Amino_Acid_Metabolism,-0.128074173,15.05320169,pos,36,19140,35126,36018,52842,54694,46543,59113,48355,59421,61070,50056,43046 p2101,239.1013954,8.382741664,C9H13N5O3,4,Dihydrobiopterin,8,Metabolism_of_Cofactors_and_Vitamins,-1.859596626,8.780496857,pos,36,0,9222,7597,19086,10548,26986,20574,26708,22670,18339,22618,20826 p2203,132.0898294,14.86226168,C5H12N2O2,6,D-Ornithine,8,Amino_Acid_Metabolism,-0.383432675,12.51653331,pos,36,26928,32425,40748,26967,30191,29461,35513,43232,49138,48217,50057,50189 p2206,131.0582208,7.267832996,C5H9NO3,14,L-Glutamate_5-semialdehyde,8,Amino_Acid_Metabolism,-0.146493727,-15.70680884,pos,36,31640,36429,36151,211370,148410,123151,110570,114313,93757,55104,51625,54443 p2237,187.0844086,7.082051298,C8H13NO4,6,6-Acetamido-2-oxohexanoate,8,Amino_Acid_Metabolism,-0.27484162,8.210319639,pos,36,24062,45629,44396,49914,59453,48163,47635,53026,46222,45344,47790,45479 p2342,140.0585351,7.380000011,C6H8N2O2,7,Methylimidazoleacetic_acid,8,Amino_Acid_Metabolism,-0.320609148,-2.057547823,pos,36,32112,18152,17688,19570,14551,21987,18197,15121,21762,22185,19038,17006 p2366,229.0883162,10.57927786,C9H15N3O2S,2,Ergothioneine,8,Amino_Acid_Metabolism,-0.793707714,22.17363586,pos,33,0,0,0,0,0,0,0,0,0,0,0,0 p2391,129.0789856,6.850571977,C6H11NO2,9,L-Pipecolate,8,Amino_Acid_Metabolism,0.043158669,-41.07765296,pos,36,213226,72711,70978,105779,93264,97062,103186,108474,96858,81130,82770,99124 p2447,173.0688168,8.765229847,C7H11NO4,6,N-Acetyl-L-glutamate_5-semialdehyde,8,Amino_Acid_Metabolism,0.039182184,14.20537876,pos,36,32181,41281,36919,45543,33655,46676,39841,30844,45511,37543,48123,41835 p2482,169.0503235,9.42667373,C4H12NO4P,1,Phosphodimethylethanolamine,8,Lipid_Metabolism,-0.452739698,21.81022213,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2687,306.0757379,10.66434798,C20H32N6O12S2,1,Glutathione_disulfide,8,Amino_Acid_Metabolism,-0.807365423,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2690,214.131662,9.346022556,C10H18N2O3,2,Dethiobiotin,8,Metabolism_of_Cofactors_and_Vitamins,-0.36435605,33.85058274,pos,36,27742,7584,9050,7833,8414,0,0,0,9814,0,7586,6854 p2941,215.0557081,10.54383926,C5H14NO6P,1,sn-glycero-3-Phosphoethanolamine,8,Lipid_Metabolism,-0.799274988,30.4063314,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2942,227.0791988,9.58416207,C10H13NO5,1,L-Arogenate,8,Amino_Acid_Metabolism,-0.75408553,-17.68005711,pos,34,20145,0,0,0,0,0,0,0,0,0,0,0 p2950,331.5542433,9.415659264,C21H27N7O14P2,1,NAD+,8,Energy_Metabolism,-0.955200357,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2968,274.1273465,8.891086103,C10H18N4O5,5,N2-Succinyl-L-arginine,8,Amino_Acid_Metabolism,-1.362490459,-9.127199037,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3024,216.1109041,7.240160446,C9H16N2O4,3,gamma-Glutamyl-gamma-aminobutyraldehyde,8,Amino_Acid_Metabolism,-0.489957527,0.469183225,pos,36,0,7073,5192,6369,0,6329,5570,0,7851,4451,7546,4746 p3058,232.0348069,8.623639279,C5H13O8P,6,D-Ribitol_5-phosphate,8,Carbohydrate_Metabolism,-0.013544782,-13.19592304,pos,36,18854,0,0,0,0,0,0,0,0,0,0,0 p3087,105.0425771,8.164468813,C3H7NO3,3,D-Serine,8,Amino_Acid_Metabolism,-0.122881357,-27.21314629,pos,36,18745,23533,21262,32781,35057,36304,33321,42762,42441,45706,46508,33763 p3096,160.0847666,6.854728253,C6H12N2O3,4,D-Alanyl-D-alanine,8,Amino_Acid_Metabolism,-0.146211355,-26.88528263,pos,36,24621,35286,37614,41598,54516,53450,44913,58023,53611,45911,54369,55055 p3098,114.0429236,8.701031709,C4H6N2O2,6,"5,6-Dihydrouracil",8,Nucleotide_Metabolism,-0.056223424,10.93644611,pos,36,7448,16618,15441,12451,19120,19678,20723,25873,19204,19468,18368,22528 p3125,188.1160112,9.347579764,C8H16N2O3,7,N6-Acetyl-L-lysine,8,Amino_Acid_Metabolism,-0.418696221,16.47926872,pos,36,30899,52837,46346,70990,65500,63285,63216,68177,76936,68146,64543,66088 p319,163.0665929,11.26573403,C6H13NO2S,6,S-Methyl-L-methionine,8,Amino_acid_Metabolism,-0.656794238,-2.818077649,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p32,97.97663605,10.0169725,H3O4P,1,Orthophosphate,8,Energy_Metabolism,-2.693978879,-4.235444522,pos,36,42243,33915,41880,54365,47010,50319,53277,47160,52833,49872,46879,53091 p3355,72.05746427,4.305662223,C4H8O,4,Butanal,8,Carbohydrate_Metabolism,-0.773370671,-33.11854431,pos,36,12655,4799,3737,5582,5240,5746,4552,6129,4544,4699,4840,4949 p3356,183.0895495,6.734511484,C9H13NO3,3,L-Adrenaline,8,Amino_Acid_Metabolism,0.051745146,-5.887594386,pos,36,13584,17548,16550,18273,19106,16983,18695,22293,16898,15345,17671,20082 p3370,113.047682,7.784902039,C5H7NO2,6,(S)-1-Pyrroline-5-carboxylate,8,Amino_Acid_Metabolism,0.017449929,-6.396037868,pos,36,48528,82549,71883,118548,116565,123500,112754,108920,107283,88401,99555,104349 p3429,190.0840566,9.182681474,C8H14O5,2,(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate,8,Carbohydrate_Metabolism,-0.386353463,29.10213997,pos,35,6954,0,0,0,0,0,0,0,0,0,0,0 p3431,171.0530881,7.041001192,C7H9NO4,3,"2,3,4,5-Tetrahydrodipicolinate",8,Amino_Acid_Metabolism,-0.420330306,-33.90842368,pos,36,5064,13639,16524,10014,12959,20724,16359,11702,13482,19228,15411,15223 p3470,134.0577788,9.982118372,C5H10O4,8,Deoxyribose,8,Carbohydrate_Metabolism,-0.978445076,22.77718547,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3474,113.0476587,9.596929073,C5H7NO2,6,(S)-1-Pyrroline-5-carboxylate,8,Amino_Acid_Metabolism,-0.188279874,13.69294012,pos,36,57180,56312,53841,125851,114085,100424,100148,105688,90280,96834,88815,87293 p352,129.0789799,9.247248388,C6H11NO2,9,L-Pipecolate,8,Amino_Acid_Metabolism,-0.000906104,-4.513534767,pos,36,119566,87913,89929,125576,122816,127234,131919,134231,122405,117215,113131,112275 p3561,182.0579304,4.630565109,C9H10O4,13,3-Methoxy-4-hydroxyphenylglycolaldehyde,8,Amino_Acid_Metabolism,0.112033902,-27.57820865,pos,36,14830,0,0,0,0,4071,4499,0,3941,4106,3858,3499 p3617,139.0269137,7.747416244,C6H5NO3,7,6-Hydroxynicotinate,8,Metabolism_of_Cofactors_and_Vitamins,-0.189168063,-0.802974981,pos,35,9121,25670,14368,10656,11767,16609,16442,12277,9531,8286,8048,14355 p3644,160.1211319,15.44677941,C7H16N2O2,6,N6-Methyl-L-lysine,8,Amino_Acid_Metabolism,-0.300471218,29.13073619,pos,36,21648,33563,31352,30352,38770,31960,36356,39618,37692,40629,44116,45977 p3669,168.0422395,8.804214435,C8H8O4,17,Homogentisate,8,Amino_Acid_Metabolism,-0.122179897,16.59722411,pos,36,0,0,0,0,0,0,0,0,0,7883,0,5806 p3687,366.0714675,8.465894182,C13H19O10P,1,Salicin_6-phosphate,8,Carbohydrate_Metabolism,-0.334530251,5.912775129,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3688,129.0789833,15.78843952,C6H11NO2,9,L-Pipecolate,8,Amino_Acid_Metabolism,0.025841636,38.7866917,pos,36,112777,84773,74645,98937,97589,95151,102362,95639,96259,89910,86500,89616 p3689,173.0687822,9.765881751,C7H11NO4,6,N-Acetyl-L-glutamate_5-semialdehyde,8,Amino_Acid_Metabolism,-0.160539441,22.99624406,pos,35,32181,26123,25408,30441,33655,44027,33677,31029,30530,31490,35466,32500 p3692,167.0218223,10.818208,C7H5NO4,7,"Pyridine-2,3-dicarboxylate",8,Amino_Acid_Metabolism,-0.2259464,11.97914445,pos,36,0,6477,4892,14929,6791,7880,6780,8308,8572,7546,6844,17485 p378,131.0694516,10.55525104,C4H9N3O2,2,Creatine,8,Amino_Acid_Metabolism,-0.216395457,0.950543558,pos,36,26822,27083,26206,46366,44565,46003,47316,48336,43791,45847,52151,39736 p380,132.053453,10.48353506,C4H8N2O3,6,L-Asparagine,8,Amino_Acid_Metabolism,-0.280237077,-0.061629554,pos,36,21237,15286,14558,12004,17885,18571,18032,8468,10984,17163,15814,14982 p4052,163.0480201,8.792760635,C5H9NO5,4,L-erythro-4-Hydroxyglutamate,8,Amino_Acid_Metabolism,-0.3061613,-45.59429075,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4079,116.0472844,7.701999671,C5H8O3,9,3-Methyl-2-oxobutanoic_acid,8,Amino_Acid_Metabolism,-0.565020278,10.06066774,pos,36,8235,7637,6255,9922,11590,7820,19466,12318,17328,8380,11267,12238 p4082,278.1298407,5.147439675,C11H22N2O4S,1,Pantetheine,8,Metabolism_of_Cofactors_and_Vitamins,-0.680494753,-9.683243234,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4108,145.0374752,8.171040437,C5H7NO4,2,2-Oxoglutaramate,8,Amino_Acid_Metabolism,-0.240128316,5.286462907,pos,36,0,0,0,0,0,0,0,0,0,0,5448,0 p4117,188.1159367,6.73620665,C8H16N2O3,7,N6-Acetyl-L-lysine,8,Amino_Acid_Metabolism,-0.81479672,-15.89856698,pos,36,0,8479,6224,6643,10530,7861,6543,6889,13958,5872,6026,4941 p4125,254.0900053,19.06790961,C11H14N2O5,4,N-Ribosylnicotinamide,8,Metabolism_of_Cofactors_and_Vitamins,-1.041718473,24.91505632,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4141,330.1576791,4.417130384,C36H44N4O8,2,Coproporphyrinogen_III,8,Metabolism_of_Cofactors_and_Vitamins,-0.850801071,9.443470035,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4144,138.0680443,7.476409836,C8H10O2,6,4-Hydroxyphenylethanol,8,Amino_Acid_Metabolism,-0.258638441,21.81297588,pos,36,19280,23747,18524,8491,18966,17410,15167,10909,15414,15627,17653,14834 p4194,114.0316422,7.164994771,C5H6O3,6,"2-Hydroxy-2,4-pentadienoate",8,Amino_Acid_Metabolism,-0.418754962,-7.120118633,pos,36,0,4438,0,7059,0,4406,5740,0,5373,5560,6390,5717 p4200,112.0272241,8.451197092,C4H4N2O2,2,Orotate(Fragment),8,Nucleotide_Metabolism,-0.499054543,-12.64938996,pos,36,8212,15643,17226,17991,26577,24245,11217,14904,18895,21034,21929,23607 p4219,195.0738965,8.021487886,C6H13NO6,3,2-Amino-2-deoxy-D-gluconate,8,Carbohydrate_Metabolism,-2.017032127,-26.85192303,pos,36,18485,29313,36799,32793,40138,39912,35617,36322,37071,30673,32188,37488 p4324,450.3494172,3.66452544,C31H46O2,1,Phylloquinone,8,Metabolism_of_Cofactors_and_Vitamins,-0.805512988,-9.154652238,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4339,165.0426107,7.596564936,C8H7NO3,8,Formylanthranilate,8,Amino_Acid_Metabolism,0.125433605,8.827767776,pos,35,19074,19813,25865,13277,13036,15639,17390,23113,18680,16170,17491,17627 p4385,180.0633616,7.763426276,C6H12O6,57,myo-Inositol,8,Carbohydrate_Metabolism,-0.157936969,-39.09129518,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p4474,117.0425399,7.784470566,C4H7NO3,5,L-2-Amino-3-oxobutanoic_acid,8,Amino_Acid_Metabolism,-0.428030711,-10.44826497,pos,36,24461,34896,36612,40770,39098,46672,45368,38380,50220,48228,43859,42229 p4547,177.0459361,9.111077664,C6H11NO3S,3,N-Formyl-L-methionine,8,Amino_Acid_Metabolism,-0.191754204,24.97606114,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4568,218.1054264,4.964352668,C12H14N2O2,7,N-Acetylserotonin,8,Amino_Acid_Metabolism,-0.474987966,-14.50791448,pos,36,0,0,0,4928,0,0,5088,0,0,0,0,0 p4596,122.0730695,4.236919263,C8H10O,12,Phenylethyl_alcohol,8,Amino_Acid_Metabolism,-0.741695095,-32.67281811,pos,36,22575,11390,5634,4111,6167,6909,5283,6071,6009,4160,5016,4642 p4601,197.1052608,6.740314398,C10H15NO3,3,L-Metanephrine,8,Amino_Acid_Metabolism,0.358993845,-0.017561563,pos,36,31869,25318,27126,23611,33922,28578,25759,38930,30767,25659,25565,26825 p4665,199.0958708,8.601196928,C8H13N3O3,1,gamma-Glutamyl-beta-aminopropiononitrile,8,Amino_Acid_Metabolism,0.907973176,4.439707272,pos,19,0,0,0,0,0,0,0,0,0,0,0,0 p4737,252.0742982,7.642033072,C11H12N2O5,1,5-Hydroxy-N-formylkynurenine,8,Amino_Acid_Metabolism,-1.276506001,3.785086156,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p4766,254.2242429,3.648915254,C16H30O2,19,(9Z)-Hexadecenoic_acid,8,Lipid_Metabolism,-1.325881242,-6.98226872,pos,35,36136,32835,29110,15898,16347,14551,14609,13272,11487,12800,12800,14710 p4789,144.1010969,10.83046283,C5H12N4O,1,4-Guanidinobutanamide,8,Amino_Acid_Metabolism,-0.090842347,-2.837097803,pos,36,0,0,0,8339,0,0,0,0,0,7934,0,0 p4829,184.0735538,4.649523356,C9H12O4,6,3-Methoxy-4-hydroxyphenylethyleneglycol,8,Amino_Acid_Metabolism,-0.033679476,-30.85413363,pos,36,11835,11604,12020,6844,6670,6028,7302,7155,6480,6647,9949,8488 p495,179.0792827,10.12165802,C6H13NO5,10,D-Galactosamine,8,Carbohydrate_Metabolism,-0.487384521,4.739931109,pos,36,33984,34103,32921,44942,45353,38784,52689,46140,45829,36445,44561,42022 p604,163.066619,8.550305534,C6H13NO2S,6,S-Methyl-L-methionine,8,Amino_acid_Metabolism,-0.497032668,-35.47131283,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p731,203.0795,6.917840897,C8H13NO5,2,N2-Acetyl-L-aminoadipate,8,Amino_Acid_Metabolism,0.64013026,-25.84382781,pos,36,11993,20765,21594,16998,13587,20662,20635,24854,22003,17506,21170,17992 p761,190.0952523,9.900654817,C7H14N2O4,5,"LL-2,6-Diaminoheptanedioate",8,Amino_Acid_Metabolism,-0.566547763,-17.90025101,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p791,161.0687535,9.938649363,C6H11NO4,10,O-Acetyl-L-homoserine,8,Amino_Acid_Metabolism,-0.350937913,17.08348981,pos,36,34642,30443,30471,71429,71955,62760,83171,77689,65091,54196,62016,56478 p83,136.0385093,8.424625542,C5H4N4O,3,Hypoxanthine,8,Nucleotide_Metabolism,-0.005142698,0.293161215,pos,36,265388,396715,400003,408377,482996,459115,408934,482406,521327,430096,489001,512340 p884,188.1523927,14.6547586,C9H20N2O2,2,"N6,N6,N6-Trimethyl-L-lysine",8,Amino_Acid_Metabolism,-0.463815582,30.91924918,pos,36,0,0,0,0,4891,0,7539,4733,0,0,4256,7305 p899,129.0426023,7.857795124,C5H7NO3,6,L-1-Pyrroline-3-hydroxy-5-carboxylate,8,Amino_Acid_Metabolism,0.095680806,-18.700514,pos,36,54671,89112,88016,98403,118336,126236,101470,149410,117376,104513,114850,113137 p936,126.0429008,8.495746213,C5H6N2O2,2,Imidazole-4-acetate,8,Amino_Acid_Metabolism,-0.231476006,-1.212253338,pos,36,16676,19757,21227,36703,28724,31415,39771,28971,24667,19376,22023,26844 p999,122.0037219,7.88000974,C3H6O3S,1,3-Mercaptolactate,8,Amino_Acid_Metabolism,-0.312403577,-9.297061702,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 n1013,744.4946824,3.274209516,C40H73O10P,8,1-18:2-2-trans-16:1-phosphatidylglycerol,7,Lipids:_Glycerophospholipids,0.728605586,-22.1668919,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1036,188.0797851,7.871215643,C7H12N2O4,2,N-Acetylglutamine,7,None_identified,0.399119193,-1.85516655,neg,36,0,0,0,0,0,0,0,0,0,0,3468,0 n1096,416.1531543,10.742577,C16H24N4O9,2,Ala-Asp-Asp-Pro,7,Peptide(tetra-),-2.825048936,-48.94005414,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1103,266.1551502,3.319272879,C12H26O4S,1,sodium_dodecyl_sulfate,7,None_identified,-0.112070364,-21.06412154,neg,36,0,59053,39397,23701,27997,29775,24059,23429,27795,27501,27913,25487 n1134,116.0837242,4.430631933,C6H12O2,16,Hexanoic_acid,7,Lipids:_Fatty_Acyls,-0.04996764,-36.72073504,neg,36,510982,154966,127739,152309,130547,136755,147749,139083,140696,142492,137458,138511 n1157,404.2048524,6.724766324,C20H28N4O5,4,Leu-Trp-Ser,7,Peptide(tri-),-2.76482591,-48.70405184,neg,35,31646,0,0,0,0,0,0,0,0,0,0,0 n1185,102.0680686,4.649367533,C5H10O2,5,Pentanoate,7,Lipids:_Fatty_Acyls,-0.111317368,-41.05891753,neg,36,326403,90927,78594,70972,59622,57099,56849,53543,54791,57254,56888,65426 n1199,158.1306762,3.86005249,C9H18O2,11,Nonanoic_acid,7,Lipids:_Fatty_Acyls,-0.023749844,-28.63480893,neg,36,819753,265292,228452,338731,330939,328894,330866,323199,324111,342978,322859,320160 n1217,300.0846172,8.061934619,C13H16O8,1,4-(beta-D-Glucosyloxy)benzoate,7,None_identified,0.324054166,2.686361264,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1247,362.1580547,4.648869504,C17H22N4O5,2,Thr-Trp-Gly,7,Peptide(tri-),-2.665399865,-43.19916766,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1275,266.115463,3.912084506,C28H36O10,1,12alpha-Hydroxyamoorstatin,7,None_identified,0.1426944,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1335,834.5259685,3.398063495,C43H79O13P,9,"PI(16:0/18:2(9Z,12Z))",7,Lipids:_Glycerophospholipids,0.177999027,-17.71410411,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1343,208.0581548,8.900474976,C7H12O7,1,1-O-methyl-β-D-glucuronate,7,None_identified,-0.697828964,-9.357094462,neg,36,0,0,2910,3195,2812,3546,3530,3057,2175,3685,2669,0 n1348,362.1581568,6.715656105,C17H22N4O5,2,Thr-Trp-Gly,7,Peptide(tri-),-2.38339274,0.871302351,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1351,774.5291764,3.63195141,C45H74O10,3,"1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-_glycerol",7,None_identified,1.260683283,-10.13363199,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1385,174.0164062,9.682389396,C6H6O6,3,trans-Aconitate,7,None_identified,-0.19429401,-32.61163766,neg,36,11162,29779,37972,71671,65516,43346,82300,53673,50424,39943,60741,54063 n1390,520.1947837,4.642374058,C26H32O11,1,Brusatol,7,None_identified,0.603061805,13.8371887,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1400,174.0164173,9.939341444,C6H6O6,3,trans-Aconitate,7,None_identified,-0.130215685,-29.18335903,neg,35,0,0,0,2941,2488,2989,4170,3132,0,3397,0,0 n141,463.1008439,6.713656246,C15H29NO9S3,1,7-methylthioheptyl_glucosinolate,7,None_identified,0.87213642,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1446,206.1671135,3.841800103,C14H22O,5,[PR]_(+)-15-nor-4-thujopsen-3-one,7,Lipids:_Prenols,0.21088831,-4.117858615,neg,36,29356,36619,32780,24642,23317,24033,22329,18580,21865,29034,24539,24328 n1492,238.0841107,4.133098541,C12H14O5,2,3-4-5-Trimethoxycinnamicacid,7,None_identified,-0.039120614,-41.11306495,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1513,378.1058076,7.801124164,C33H40O20,2,Cyanidin_3-O-rutinoside_5-O-beta-D-glucoside,7,Biosynthesis_of_Secondary_Metabolites,0.430004069,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1515,388.2100808,4.652843645,C19H32O8,4,"[FA_methyl(18:0)]_methyl_9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate",7,Lipids:_Fatty_Acyls,0.929521219,17.17850395,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n1527,208.0407149,8.590177936,C7H12O5S,2,2-(2'-methylthio)ethylmalic-acid,7,None_identified,0.840839829,7.29765129,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1542,478.0715985,9.065347966,C17H22N2O10S2,1,4-methoxy-3-indolylmethyl-glucosinolate,7,None_identified,0.01779135,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n155,578.1639029,6.712496945,C27H30O14,8,"[Fv_hydrox]_6,4'-Dihydroxyaurone_4-O-rutinoside",7,Lipids:_Polyketides,0.593089838,40.4096563,neg,36,43200,0,0,0,0,0,3299,2872,3017,3334,0,0 n1560,469.1583602,8.198808349,C21H27NO11,1,Indol-3-ylacetyl-myo-inositol_L-arabinoside,7,None_identified,-0.10614592,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1577,936.582375,3.876423942,C51H84O15,2,1-18:3-2-18:3-digalactosyldiacylglycerol,7,None_identified,1.44676867,-3.187888103,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1594,238.0689449,9.512519321,C8H14O8,1,3-Deoxy-D-manno-octulosonate,7,Glycan_Biosynthesis_and_Metabolism,0.314821018,11.2730464,neg,36,0,0,0,2776,2573,3134,8082,3765,3263,3685,0,3401 n1608,264.077936,8.979639885,C9H16N2O5S,2,Met-Asp,7,Peptide(di-),-0.204657143,8.184745198,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1616,522.2106032,6.713810948,C26H34O11,2,Isobrucein_A,7,None_identified,0.925363266,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1668,164.0321566,7.708536381,C5H8O6,1,2-Dehydro-D-xylonate,7,None_identified,0.405905058,-14.7307616,neg,36,7872,3131,2679,4338,4450,6629,5240,8768,4937,4931,5012,4892 n1670,522.2106991,4.653315728,C26H34O11,2,Isobrucein_A,7,None_identified,1.108899079,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1674,606.1954962,4.5980432,C29H34O14,4,[Fv]_Pinocembrin_7-O-neohesperidoside_2'''-O-acetate,7,Lipids:_Polyketides,1.04954012,13.00647197,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1683,111.9830536,6.796141912,CH4O4S,2,Monomethyl_sulfate,7,None_identified,0.210844902,-12.5256785,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1704,217.0586464,8.892236944,C8H11NO6,1,2-(Hydroxymethyl)-3-(acetamidomethylene)succinate,7,Metabolism_of_Cofactors_and_Vitamins,0.029674612,-21.37516413,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1726,182.0216542,10.27999179,C8H6O5,5,Stipitatate,7,None_identified,0.682470656,18.10733008,neg,36,36366,12850,13379,0,0,0,0,0,0,0,0,0 n1727,198.125686,3.980820713,C22H36O6,2,"[FA_methyl(5:1/5:2/8:0)]_methyl_8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate",7,Lipids:_Fatty_Acyls,0.459296059,8.050233351,neg,36,9792,3695,4052,3928,3707,3430,0,2977,4075,2549,0,2324 n1733,99.95635975,5.548371364,ClHO4,1,perchlorate,7,None_identified,0.197635266,-24.61951921,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1759,191.0430894,9.783561535,C6H9NO6,4,Nitrilotriacetic_acid,7,None_identified,0.520175857,-26.4030876,neg,35,0,0,0,2712,0,0,0,2953,3843,0,0,0 n177,264.120855,7.907327697,C27H36N4O5S,2,Cys-Leu-Phe-Phe,7,Peptide(tetra-),2.0256521,-26.46497506,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1800,240.0846242,10.72710173,C21H28N4O7S,1,Asp-Phe-Cys-Pro,7,Peptide(tetra-),2.87048669,6.77817502,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1805,373.0501957,8.799400242,C11H18NO9S2,1,Gluconapin,7,None_identified,0.202812158,36.24017229,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1811,174.0891945,4.617057817,C8H14O4,3,Suberic_acid,7,Lipids:_Fatty_Acyls,-0.088959264,-46.98429032,neg,36,21047,13942,13150,5289,8333,7630,4475,4903,7614,4819,8075,6336 n1812,194.0578979,8.32419826,C10H10O4,12,Ferulate,7,Biosynthesis_of_Secondary_Metabolites,-0.062399172,22.49787312,neg,35,12684,4651,4746,9331,9148,9280,5602,8034,7860,11499,8060,7515 n1814,475.2698923,4.364632384,C23H42NO7P,5,1-18:3-lysophosphatidylethanolamine,7,None_identified,-0.016180194,8.354251893,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1868,294.1832015,3.557384759,C17H26O4,3,[6]-Gingerol,7,None_identified,0.310908828,-14.81639632,neg,36,0,0,6976,4682,8907,10541,4771,9098,9360,4073,4432,8699 n1875,246.1004032,9.103544266,C13H14N2O3,4,N-Acetyl-D-tryptophan,7,None_identified,-0.149578383,27.54169632,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1896,327.1171539,9.837198485,C12H17N5O6,1,Asp-Gly-His,7,Peptide(tri-),-2.219714434,2.520703523,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1898,346.1257093,7.384214527,C15H22O9,2,Aucubin,7,Lipids:_Prenols,-1.966581066,-2.430877295,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1904,384.1060786,4.621490389,C17H20O10,1,O-Sinapoylglucarolactone,7,None_identified,1.11573754,-14.08400056,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1944,453.28564,4.395736393,C21H44NO7P,5,[PE_(16:0)]_1-hexadecanoyl-sn-glycero-3-phosphoethanolamine,7,Lipids:_Glycerophospholipids,0.220554406,9.002732604,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1966,252.1209512,7.751926419,C24H42O7P2,1,SR_12813,7,None_identified,2.622400855,48.39992301,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1972,414.2257221,4.311244896,C21H34O8,3,"[FA_methyl(20:2)]_methyl_5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate",7,Lipids:_Fatty_Acyls,0.849967606,7.219374066,neg,33,0,0,0,0,0,0,0,0,0,0,0,0 n1982,339.0957701,11.15345435,C15H17NO8,2,6-Hydroxy-5-methoxyindoleglucuronide,7,None_identified,1.00288105,33.64880327,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2087,722.5106372,3.280137215,C38H75O10P,4,"[PG_(16:0/16:0)]_1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",7,Lipids:_Glycerophospholipids,1.172636545,-21.94611803,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2094,144.0423124,6.732045568,C6H8O4,13,"2,3-Dimethylmaleate",7,Metabolism_of_Cofactors_and_Vitamins,0.363497386,-30.34532202,neg,36,82792,83968,87062,94684,96266,93159,97771,102306,98476,91512,90891,95398 n2103,146.0943067,4.175127223,C7H14O3,8,[FA_hydroxy(7:0)]_2-hydroxy-heptanoic_acid,7,Lipids:_Fatty_Acyls,0.114331703,-47.50816837,neg,36,11579,8883,4565,0,3738,3626,5047,3153,3178,4068,3723,3607 n2112,268.0794475,9.671253784,C9H16O9,4,2(alpha-D-Mannosyl)-D-glycerate,7,None_identified,0.028113421,1.822985961,neg,36,0,4269,7855,4502,4468,8069,7743,9133,7981,7239,10310,7909 n2129,180.0786715,7.787455158,C10H12O3,7,Coniferyl_alcohol,7,Biosynthesis_of_Secondary_Metabolites,0.17507108,29.19759837,neg,36,12509,8955,7885,27478,25917,22435,29368,27742,32313,31955,26721,35514 n2132,416.1684576,6.900179271,C20H24N4O6,1,Trp-Asp-Pro,7,Peptide(tri-),-2.69698255,-44.92377093,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n2133,238.0511893,8.977682967,C11H11ClN2O2,2,7-chloro-L-tryptophan,7,None_identified,1.173278023,21.32668131,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2174,580.2161862,4.621657304,C28H36O13,1,(+)-Syringaresinol_O-beta-D-glucoside,7,None_identified,1.010235273,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2211,282.073912,8.880285294,C26H28O14,6,Apigenin_7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside],7,None_identified,-0.152298439,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2238,446.0852565,7.208397185,C21H18O11,1,Baicalin,7,None_identified,0.75436518,44.50916206,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2247,410.1580035,6.727524226,C20H26O9,3,Specionin,7,None_identified,0.764416023,40.54276335,neg,21,7671,0,0,0,0,0,0,0,0,0,0,0 n2252,214.1206422,4.161939394,C23H32N4O4,1,Nummularine_F,7,None_identified,-2.51154288,3.890959937,neg,36,4917,4550,3174,0,3113,3373,0,3120,2630,0,3990,3093 n2260,342.0954085,8.735837853,C15H18O9,2,Caffeic_acid_3-glucoside,7,None_identified,0.931074787,15.77933628,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2270,246.1215373,8.691518144,C10H18N2O5,6,Glu-Val,7,Peptide(di-),-0.132914246,4.442241634,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2313,198.002163,6.748412903,C5H10O4S2,1,2-Oxopropyl-CoM,7,None_identified,0.570862372,6.758054615,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2314,358.1266367,7.779745544,C16H22O9,2,Tarennoside,7,None_identified,0.688868193,11.63124118,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2318,506.1791294,6.850094555,C25H30O11,1,"[Fv_Tetramethoxy(4:0)]_4,6,2',4'-Tetramethoxychalcone_2'-beta-glucoside",7,Lipids:_Polyketides,0.630965777,41.60664546,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2332,191.061749,8.428465084,C7H13NO3S,1,N-Acetylmethionine,7,None_identified,0.67535013,19.55884227,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2333,230.1155221,6.718865398,C23H32N4O6,1,Phe-Thr-Pro-Pro,7,Peptide(tetra-),-2.467915347,-48.83465299,neg,36,11556,0,0,3518,0,0,0,2946,0,0,0,0 n2343,140.0473273,9.458600611,C7H8O3,8,"2,3,5-Trihydroxytoluene",7,None_identified,-0.162191544,33.39109916,neg,35,19714,10670,9467,7996,10216,7102,8683,8643,9508,9042,8896,10948 n2360,196.0405875,10.43166003,C6H12O5S,1,1-thio-β-D-glucose,7,None_identified,0.242130663,21.89907971,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2371,272.0685982,4.647668358,C15H12O5,26,[Fv]_Naringenin,7,Lipids:_Polyketides,0.471043716,-21.36433626,neg,27,0,0,0,0,0,0,0,0,0,0,0,0 n2374,715.5159453,3.688767959,C39H74NO8P,11,"[PE_(16:0/18:2)]_1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",7,Lipids:_Glycerophospholipids,1.041667461,-8.437289758,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2395,737.5005841,3.486081337,C41H72NO8P,20,"PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))",7,Lipids:_Glycerophospholipids,1.375008304,-14.74201583,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2400,384.1057349,8.1109895,C17H20O10,1,O-Sinapoylglucarolactone,7,None_identified,0.221029933,34.99706637,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2403,226.1206886,4.628963614,C12H18O4,4,"[FA_oxo,hydroxy(5:1/5:0)]_(1S,2R)-3-oxo-2-(5'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic_acid",7,Lipids:_Fatty_Acyls,0.789993155,-28.96950017,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2415,344.074577,7.399456494,C14H16O10,1,Theogallin,7,None_identified,0.659679857,-11.46795034,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2419,204.0747059,10.04967023,C7H12N2O5,4,Glu-Gly,7,Peptide(di-),0.420716447,-3.847142022,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2441,739.5160159,3.277025943,C41H74NO8P,24,"[PE_(16:0/20:4)]_1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine",7,Lipids:_Glycerophospholipids,1.10332991,-22.06189606,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2443,224.1413706,4.424632704,C13H20O3,6,[FA]_Methyl_jasmonate,7,Lipids:_Fatty_Acyls,0.582490166,-3.583494082,neg,36,55908,7987,4063,4834,6863,6887,4824,4351,4148,4403,6836,3623 n2471,320.1010098,6.942926072,C29H36O16,3,Orobanchoside,7,None_identified,2.623590178,0,neg,28,0,0,0,0,0,0,0,0,0,0,0,0 n2479,139.0633987,6.706038002,C7H9NO2,3,Gabaculine,7,None_identified,0.493719646,-42.61482794,neg,36,29914,10397,8856,6561,7939,7802,12640,8869,7850,4768,9144,7584 n2481,580.1430007,22.46295026,C26H28O15,2,Carlinoside,7,None_identified,0.294269608,0,neg,35,0,0,0,0,0,0,16661,25355,20748,0,19445,0 n2484,908.5511794,3.895376521,C49H80O15,1,1-18:3-2-16:3-digalactosyldiacylglycerol,7,None_identified,1.606274258,-2.685837397,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2487,186.1620014,3.680444694,C11H22O2,12,[FA_(11:0)]_undecanoic_acid,7,Lipids:_Fatty_Acyls,0.115064741,-22.59878362,neg,36,81795,45093,40182,32282,29562,31188,32797,31986,31556,31560,31165,36295 n2491,390.1317238,4.643459876,C20H22O8,2,Piceid,7,None_identified,0.65054705,-12.4580601,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2493,576.4396395,4.015683929,C35H60O6,1,O-glucosyl-β-sitosterol,7,None_identified,1.126725571,0.39056682,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2500,146.1307252,4.465992108,C8H18O2,3,"Octane-1,8-diol",7,None_identified,0.309523394,-10.76402453,neg,36,115736,64755,58640,68882,64846,64273,67462,63791,59179,68116,59132,57664 n2506,420.1422978,4.646278285,C21H24O9,6,Glycyphyllin,7,Lipids:_Polyketides,0.637436055,13.90959054,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2515,378.2076434,3.392219966,C37H56N8O9,1,Nostocyclopeptide_A1,7,None_identified,-2.30444433,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2519,298.0544703,3.724260599,C12H15N2O3PS,1,Quinalphos,7,None_identified,1.242538573,-19.25120835,neg,36,4872,4332,4199,0,2897,2561,0,0,2765,2893,2908,4442 n2548,135.0445337,9.785595276,C16H14O4,23,[Fv]_Isoliquiritigenin_2'-methy_ether,7,Lipids:_Polyketides,-0.527992088,49.92350915,neg,32,0,0,0,0,0,0,0,0,0,0,0,0 n2555,534.1740579,6.93502371,C26H30O12,3,"[Fv_hydrox]_3,4-Dihydroxychalcone_4-beta-L-arabinopyranosyl-(1->4)-galactoside",7,Lipids:_Polyketides,0.613930406,42.32175451,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2556,521.195736,10.79066706,C23H31N5O7S,3,Ala-Met-Trp-Asp,7,Peptide(tetra-),2.525060088,7.327323313,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2561,222.0892078,3.830525335,C12H14O4,8,Apiole,7,None_identified,-0.009729541,-27.49062674,neg,36,5545,8754,4327,3791,3237,4033,4006,4502,4408,7062,3292,6832 n2568,113.9445577,13.49734382,H2O3S2,1,H2S2O3,7,None_identified,0.154998239,47.82866011,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2570,735.4845205,3.606158324,C41H70NO8P,15,"[PE_(18:3/18:3)]_1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine",7,Lipids:_Glycerophospholipids,0.843668326,-10.92136398,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2624,256.094848,4.644351771,C12H16O6,5,Phenylgalactoside,7,None_identified,0.616894396,-38.30300929,neg,36,0,3337,4077,0,3350,3786,2957,3335,0,3244,2551,3022 n2626,270.1104709,6.703092933,C27H32N4O8,1,Asp-Phe-Pro-Tyr,7,Peptide(tetra-),-1.977248561,-49.18486286,neg,36,0,9988,8797,5532,7321,9001,9924,7712,8193,5700,8114,10138 n2644,270.0951193,11.0059419,C23H32N4O9S,1,Glu-Met-Phe-Asp,7,Peptide(tetra-),2.292744565,9.139989202,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2661,255.9889487,11.66283448,C6H8O9S,1,Ascorbate_2-sulfate,7,None_identified,0.151017401,12.29929073,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2666,374.1214349,7.17678412,C16H22O10,3,Secologanate,7,Biosynthesis_of_Secondary_Metabolites,0.360558268,-2.001792574,neg,32,0,0,0,0,0,0,0,0,0,0,0,0 n2690,506.1427062,7.587696428,C24H26O12,3,[Fv]_Okanin_4-methyl_ether_3'-(6''-acetylglucoside),7,Lipids:_Polyketides,0.545628603,47.2830781,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2695,183.0294748,9.675678805,C4H10NO5P,1,fosmidomycin,7,None_identified,-1.011713468,18.18543973,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2696,381.1637904,8.094740156,C16H23N5O6,8,O-beta-D-Glucopyranosyl-cis-zeatin,7,Biosynthesis_of_Secondary_Metabolites,-2.753687504,25.96163044,neg,24,0,0,0,0,0,0,0,0,0,0,0,0 n2716,414.2044341,3.854328523,C24H30O6,4,Magnoshinin,7,None_identified,0.468554588,-3.77942556,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2753,916.6103461,3.891092721,C49H88O15,3,1-18:2-2-16:0-digalactosyldiacylglycerol,7,None_identified,-2.153470365,-2.798886753,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2755,236.1777277,3.84390184,C15H24O2,10,Capsidiol,7,Biosynthesis_of_Secondary_Metabolites,0.413494187,-47.79347913,neg,36,28710,45308,49115,62128,64138,56995,56723,57683,56061,53327,50363,55054 n2766,218.1155042,4.640700791,C10H18O5,2,3-Hydroxysebacicacid,7,Lipids:_Fatty_Acyls,0.386191196,-38.7058854,neg,36,12675,7966,4637,0,0,0,3025,2798,0,0,0,0 n2775,224.0896694,9.11412875,C17H28N4O10,5,Asp-Leu-Asp-Ser,7,Peptide(tetra-),-2.680098667,-9.719757904,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2778,136.0194591,7.669277406,C4H8O3S,1,S-Methyl-1-thio-D-glycerate,7,None_identified,0.287744412,16.45917543,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2781,304.1272041,8.970985556,C12H20N2O7,1,2'-Deoxymugineic_acid,7,None_identified,0.506559459,-40.10317216,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n2786,266.1001377,8.573078702,C25H32N4O7S,2,Cys-Phe-Thr-Tyr,7,Peptide(tetra-),2.077004818,-16.64421088,neg,36,0,0,0,8594,0,0,6264,0,0,0,0,0 n2788,638.1853864,8.020318775,C29H34O16,1,dalpatein_7-O-β-D-apiofuranosyl-(1->6)-β-D-glucopyranoside,7,None_identified,1.09118018,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2795,236.0896269,7.86625176,C23H28N4O5S,1,Cys-Phe-Phe-Gly,7,Peptide(tetra-),2.570629329,-27.12534896,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2800,100.0524069,9.541567782,C5H8O2,16,Tiglic_acid,7,Lipids:_Fatty_Acyls,-0.230405099,24.35955318,neg,36,26537,17380,15579,12270,10239,12918,12277,12361,12757,13300,13385,13560 n2826,145.0527577,11.18259541,C9H7NO,7,3-Methyleneoxindole,7,None_identified,-0.016173784,46.54733395,neg,36,11560,8385,9564,9790,9076,5363,10942,9842,5381,10762,8534,9632 n2830,222.0528245,8.763776571,C11H10O5,6,2-Succinylbenzoate,7,Metabolism_of_Cofactors_and_Vitamins,-0.024943253,12.69481616,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2832,278.1000888,7.703298237,C11H18O8,2,Isovalerylglucuronide,7,None_identified,-0.291984525,5.756954896,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2833,332.183675,4.131117598,C16H28O7,1,"(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate",7,None_identified,0.496815643,-28.21950487,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2834,172.1100298,4.253898693,C9H16O3,12,9-Oxononanoic_acid,7,Lipids:_Fatty_Acyls,0.521899711,-23.44589583,neg,36,84446,50653,40337,29497,28393,30185,27498,28791,28347,29508,26656,32026 n2838,153.9936057,10.8112817,C3H6O5S,1,3-sulfopropanoate,7,None_identified,0.101750501,12.00678438,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2854,188.0685207,8.687168168,C8H12O5,1,2-oxosuberate,7,None_identified,0.269585375,20.4224404,neg,36,31376,27674,25524,24747,26077,24927,28145,25752,26589,25763,28115,25517 n287,386.1216525,6.708967605,C17H22O10,2,1-O-Sinapoyl-beta-D-glucose,7,Biosynthesis_of_Secondary_Metabolites,0.912860492,19.78317433,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2892,209.0688916,4.532778194,C10H11NO4,3,N-Benzyloxycarbonylglycine,7,None_identified,0.390390723,-37.61615595,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2893,280.1156882,7.941937256,C27H36N4O7S,3,Cys-Leu-Tyr-Tyr,7,Peptide(tetra-),1.617901218,-25.91386305,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2894,132.0687944,5.908267498,C8H8N2,1,Indoleamine,7,None_identified,0.336134695,-6.6158778,neg,36,0,0,0,0,0,2160,0,0,0,0,0,0 n2907,198.1619828,3.616209311,C12H22O2,17,[PR]_Citronellyl_acetate,7,Lipids:_Prenols,0.014338533,-20.49829655,neg,36,11817,12205,9750,3865,3748,3145,2891,4049,3860,3844,3159,4699 n2911,741.5292868,3.308322543,C41H76NO8P,20,"[PE_(18:1/18:2)]_1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",7,Lipids:_Glycerophospholipids,-2.108042178,-20.90719536,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2916,450.1169331,6.890824391,C21H22O11,22,"2',3,4,4',6'-Peptahydroxychalcone_4'-O-glucoside",7,Biosynthesis_of_Secondary_Metabolites,1.606532566,41.95179309,neg,33,0,0,0,0,0,0,0,0,0,0,0,0 n2919,774.4689853,3.286458789,C47H66O9,1,[PR]_Astaxanthin_glucoside,7,Lipids:_Prenols,-2.188175004,-21.71155207,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2921,118.0630515,6.756836793,C5H10O3,12,5-Hydroxypentanoate,7,Lipids:_Fatty_Acyls,0.521076656,-7.632526174,neg,36,91323,29040,28926,15429,14503,14068,16486,14443,13464,16687,18324,16423 n2944,166.0993345,4.480399587,C10H14O2,17,Perillic_acid,7,Biosynthesis_of_Secondary_Metabolites,-0.274003569,-39.28516067,neg,36,14058,8136,4111,5033,3869,3940,4648,8095,3640,7902,4236,3270 n2965,106.0449858,4.42833392,C4H10OS,1,methionol,7,None_identified,-2.396736864,-30.94618025,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2969,372.1209592,7.349421731,C20H20O7,8,Sesamolinol,7,None_identified,0.158979106,33.98555285,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2973,414.1164644,7.401443546,C18H22O11,1,Asperuloside,7,Biosynthesis_of_Secondary_Metabolites,0.590125854,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2987,388.1523255,4.165016929,C21H24O7,4,"[Fv_methoxy(6:0)]_2,3,4,2',4',6'-Hexamethoxychalcone",7,Lipids:_Polyketides,0.323231727,-1.150181091,neg,23,0,0,0,0,0,0,0,0,0,0,0,0 n3000,174.125579,3.879474561,C9H18O3,8,[FA_hydroxy(9:0)]_2-hydroxy-nonanoic_acid,7,Lipids:_Fatty_Acyls,-0.063185583,-37.5264277,neg,36,25371,10303,8799,4867,3467,4558,4755,4209,7991,3910,3978,6461 n3001,331.1268645,8.555012341,C14H21NO8,1,5'-O-beta-D-Glucosylpyridoxine,7,None_identified,0.436353605,19.052762,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n3003,199.0845485,4.674082127,C19H22N6O4,2,N-Benzoyl-D-arginine-4-nitroanilide,7,None_identified,-2.895667218,-45.87962965,neg,36,0,3288,0,5122,7553,7336,10183,7603,4369,8814,8282,7974 n3013,462.371122,3.639922522,C29H50O4,1,"[ST_hydroxy(3:2/3:0/3:0)]_(5Z,7E)-(1R,2R,3R)-3-(hydroxy-propyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol",7,Lipids:_Sterol_lipids,0.45853524,-9.892448984,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n303,238.1053175,8.439398136,C19H32N4O10,5,Glu-Leu-Thr-Asp,7,Peptide(tetra-),-2.530207493,-18.49186208,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3036,223.0845033,4.412059141,C11H13NO4,2,Bendiocarb,7,None_identified,0.1939396,-25.11012162,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3081,178.0841618,7.552668314,C7H14O5,2,beta-D-Digitalopyranose,7,None_identified,0.178339131,1.589053383,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3098,210.0893394,4.655279881,C11H14O4,4,Sinapyl_alcohol,7,Biosynthesis_of_Secondary_Metabolites,0.615784552,-14.67693966,neg,36,12477,3985,4384,3727,3474,3348,3894,4133,2837,2954,3329,2545 n3106,602.2370496,4.347713034,C31H38O12,1,"[Fv_hydroxy(9:1)]_5,4'-Dihydroxy-6-C-prenylflavanone_4'-xylosyl-(1->2)-rhamnoside",7,Lipids:_Polyketides,1.194894202,7.997607748,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3108,778.5599348,3.621043541,C45H78O10,1,1-18:1-2-18:3-monogalactosyldiacylglycerol,7,None_identified,0.558423663,-10.4653936,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3131,188.0685625,6.785492188,C8H12O5,1,2-oxosuberate,7,None_identified,0.491726428,-1.879660827,neg,36,39965,31348,37126,30195,30608,27316,27079,25383,30973,27361,27725,29943 n3150,196.1099865,4.339436689,C22H32O6,1,Isodomedin,7,None_identified,0.211462718,-33.8952167,neg,36,10410,8925,8548,13564,10537,11248,12950,13387,10301,11447,9814,11031 n3157,160.1100296,4.611256813,C8H16O3,14,Ethyl_(R)-3-hydroxyhexanoate,7,None_identified,0.559537066,-8.479693654,neg,36,19961,12876,11719,4747,4368,10564,7376,7036,7036,7908,4325,4206 n3158,216.0998767,8.152227694,C21H28N4O6,4,Leu-Trp-Asp,7,Peptide(tri-),-2.606503337,-22.66585742,neg,36,18798,11211,8590,6687,9501,8197,10915,11682,9531,6315,8689,10366 n3168,188.1413,3.704062007,C10H20O3,13,10-Hydroxydecanoic_acid,7,Lipids:_Fatty_Acyls,0.318751397,-35.37755502,neg,36,10235,13873,10646,5985,8176,8939,8700,9993,8958,9395,9621,8656 n3173,315.1167814,7.769122348,C34H38N4O4S2,1,heme_c,7,None_identified,0.178909406,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3185,202.1206523,4.13328744,C10H18O4,2,[FA_(10:0/2:0)]_Decanedioic_acid,7,Lipids:_Fatty_Acyls,0.704234657,-39.69576372,neg,36,13217,9864,9434,4966,3716,4644,4447,3954,3752,8104,3736,6769 n3195,408.2665798,3.838256912,C27H36O3,2,"5,6-epoxy-3-hydroxy-12'-apo-β-caroten-12'-al",7,None_identified,0.317955494,-4.213972422,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3199,476.1682302,4.272846637,C24H28O10,1,[Fv]_Matteucinol_7-O-glucoside,7,Lipids:_Polyketides,-0.041520603,6.385593955,neg,28,0,0,0,0,0,0,0,0,0,0,0,0 n3207,298.0538516,8.845097412,C12H15N2O3PS,1,Quinalphos,7,None_identified,-0.83328587,49.7888428,neg,36,5815,3517,3277,0,0,0,0,0,0,0,3376,0 n3212,200.0297482,9.19652733,C12H8OS,1,dibenzothiophene-5-oxide,7,None_identified,0.790749439,39.79129268,neg,32,0,0,0,0,0,0,0,0,0,0,0,0 n3245,234.0851826,9.344299402,C8H14N2O6,3,Glu-Ser,7,Peptide(di-),-0.031419408,-9.900761109,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3249,353.1112314,7.305491671,C16H19NO8,2,5-hydroxytryptophol_glucuronide,7,None_identified,0.457169052,16.30307059,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3254,171.0553113,7.600003414,C19H18O6,5,"[Fv_Methyl,trimethox]_3,4-Methylenedioxy-2',4',6'-trimethoxychalcone",7,Lipids:_Polyketides,0.826190842,40.93843485,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3256,158.0942896,4.533320137,C8H14O3,9,[FA_oxo(8:0)]_3-oxo-octanoic_acid,7,Lipids:_Fatty_Acyls,-0.002366809,-21.59134437,neg,36,59371,42980,38817,21957,18426,20187,17766,17518,18585,20683,21800,16845 n3275,202.1569622,3.633847901,C11H22O3,6,[FA_hydroxy(11:0)]_2-hydroxy-undecanoic_acid,7,Lipids:_Fatty_Acyls,0.357022622,-31.32218365,neg,36,0,0,3011,0,0,0,0,0,0,0,0,0 n3279,474.1584497,9.484641599,C17H30O15,1,α-D-xylosyl-(1->6)-β-D-glucosyl-_(1->4)-β-D-glucose,7,None_identified,-0.042735012,0,neg,19,0,0,0,0,0,0,0,0,0,0,0,0 n328,493.111012,7.220387589,C16H31NO10S3,1,8-methylsulfinyloctyl_glucosinolate,7,None_identified,0.004039172,0,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n3290,226.0842559,4.629618859,C11H14O5,1,Genipin,7,None_identified,0.556971787,-33.51431537,neg,36,0,7017,3631,4251,3870,4121,4726,3982,6230,4835,6901,7033 n3308,446.3760119,3.653977491,C29H50O3,1,13'-hydroxy-α-tocopherol,7,None_identified,0.026718477,-9.469749328,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3309,203.0253246,7.757921542,C7H9NO4S,1,Cystathionineketimine,7,None_identified,0.514986641,-23.54009636,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n3315,154.0994054,4.618935071,C9H14O2,11,"[FA_(9:2)]_2,6-nonadienoic_acid",7,Lipids:_Fatty_Acyls,0.164874635,-17.09098918,neg,36,46189,15393,13676,17467,15691,14493,14025,12637,15519,16341,12182,14339 n3346,154.0300078,4.068376234,C4H10O4S,1,Diethyl_sulfate,7,None_identified,0.1805726,-32.20569893,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3359,149.0688769,10.70364656,C5H11NO4,2,4-amino-4-deoxy-L-arabinose,7,None_identified,0.448465323,7.772745367,neg,18,0,0,0,0,0,0,0,0,0,0,0,0 n3403,273.0865477,7.396272038,C27H30O12,1,Flavonol_3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside],7,None_identified,-1.161912591,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3436,867.5997683,3.834478141,C48H86NO10P,1,1-24:1-2-18:3-phosphatidylserine,7,None_identified,0.966209682,-4.316672396,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3463,214.0843366,4.568930194,C20H28O10,1,Furcatin,7,None_identified,0.988206748,0,neg,36,3609,15464,12796,13755,13665,11359,12667,15244,11014,14402,13344,10349 n3465,212.104989,4.049647718,C22H32O8,2,Didrovaltratum,7,Lipids:_Prenols,0.608005305,1.225976231,neg,36,3603,4366,3876,3771,3590,3237,4004,3854,3388,4428,4121,3700 n3468,152.0837299,4.23979079,C9H12O2,4,3-Isopropylcatechol,7,None_identified,-0.000449601,-29.77588258,neg,36,8307,4858,7222,4208,7246,3956,4728,4426,2990,4524,6176,3865 n3505,531.1010683,8.5787279,C16H27N3O13P2,4,"dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose",7,None_identified,-1.603664845,0,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n3518,252.1726152,3.729966778,C15H24O3,7,[PR]_9-Hydroxy-helminthosporol,7,Lipids:_Prenols,0.298384689,-7.239561059,neg,36,3958,4537,3630,0,3548,4122,0,3531,3778,3090,3462,3666 n3524,214.1569991,3.784132806,C12H22O3,10,3-Oxododecanoic_acid,7,Lipids:_Fatty_Acyls,0.509667982,-17.84543175,neg,36,13166,10492,9401,5719,7609,4225,4269,7571,7726,8712,7009,5987 n3526,191.0253486,7.190248094,C6H9NO4S,1,a_Cysteine_adduct,7,Medium_Contaminant,0.620660857,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3535,166.0841064,8.920634,C6H14O5,2,L-rhamnitol,7,None_identified,-0.081756763,13.7613154,neg,34,0,4668,3246,11648,4453,11127,11229,7673,8650,10970,9852,8188 n3536,176.1048105,4.38267814,C8H16O4,2,"[FA_hydroxy(8:0)]_6,8-dihydroxy-octanoic_acid",7,Lipids:_Fatty_Acyls,-0.281184682,-46.32341837,neg,36,11598,15268,10707,3499,4078,8039,3837,3099,3570,3558,2806,2708 n3539,306.0524242,8.670518107,C18H10O5,2,Kinobscurinone,7,Biosynthesis_of_Polyketides_and_Nonribosomal_Peptides,-1.293229587,35.95581294,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3546,377.0451089,11.99086579,C10H19NO10S2,1,3-hydroxypropyl-glucosinolate,7,None_identified,0.182837058,43.5885118,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3575,292.1313218,3.610453282,C32H40O10,1,[PR]_Pubescenol,7,Lipids:_Prenols,0.844838753,-10.78941305,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3603,310.2145975,3.615323412,C18H30O4,19,"[FA_(18:3)]_13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic_acid",7,Lipids:_Fatty_Acyls,0.604291168,-7.944164698,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3632,281.2718375,3.833536689,C18H35NO,1,[FA_(18:1)]_9Z-octadecenamide,7,Lipids:_Fatty_Acyls,-0.080038227,6.046758865,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n3633,250.1568411,3.746675648,C15H22O3,9,Xanthoxin,7,Biosynthesis_of_Secondary_Metabolites,-0.195337286,-41.83204017,neg,36,5247,3391,7427,10796,10305,9984,9468,8994,9968,11698,7741,8617 n3634,342.2196586,3.982313365,C22H30O3,7,"[FA_(22:0/6:0)]_16,17-epoxy-docosa-4Z,7Z,10Z,12E,14E,19Z-hexaenoic_acid",7,Lipids:_Fatty_Acyls,0.49267433,1.295002824,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n365,340.0793978,8.029383666,C15H16O9,4,Daphnin,7,None_identified,-0.124027577,21.28181222,neg,36,0,0,0,4104,4622,3787,0,4382,3832,0,3590,2664 n3666,278.1882504,3.51822136,C17H26O3,4,"[FA_hydroxy(17:2)]_7-hydroxy-10E,16-heptadecadien-8-ynoic_acid",7,Lipids:_Fatty_Acyls,0.217061159,-16.87913651,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n3668,147.089555,9.240808941,C6H13NO3,2,Fagomine,7,None_identified,0.101834338,-0.505074465,neg,27,0,0,0,0,0,0,0,0,0,0,0,0 n3671,183.0202283,7.567589097,C4H9NO5S,2,L-Homocysteic_acid,7,None_identified,0.427994256,-46.68927618,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3689,236.1412948,3.987648024,C14H20O3,2,4-Heptyloxybenzoic_acid,7,None_identified,0.189709477,-15.71364895,neg,36,0,3947,0,0,0,0,0,0,2241,0,0,0 n3703,194.1307311,4.379522364,C12H18O2,1,4-Hexyloxyphenol,7,None_identified,0.263180544,-0.562210884,neg,36,0,0,0,0,0,0,0,0,2542,0,0,0 n3711,264.136196,4.053691605,C15H20O4,29,[PR]_Alliacol_A,7,Lipids:_Prenols,0.13618745,-42.52383643,neg,36,0,7375,3832,4543,2863,7358,3556,3754,6642,4703,6473,3701 n3718,258.1467825,4.01810235,C26H44O10,1,L-Olivosyl-oleandolide,7,Biosynthesis_of_Polyketides_and_Nonribosomal_Peptides,0.222821676,0.450519892,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3728,168.1150351,4.268186688,C10H16O2,60,"[PR]_(1S,4R)-1-Hydroxy-2-oxolimonene",7,Lipids:_Prenols,0.030483705,-33.77904745,neg,36,9623,8136,8475,5561,4554,4170,4086,3587,7510,3743,4172,7298 n3746,574.4238993,4.018855722,C35H58O6,1,O-glucosyl-stigmasterol,7,None_identified,0.973674726,0.469181352,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3771,242.1882016,3.600369979,C14H26O3,11,[FA_oxo(14:0)]_3-oxo-tetradecanoic_acid,7,Lipids:_Fatty_Acyls,0.047747861,-14.564957,neg,36,4790,8106,7363,0,3180,0,0,0,0,0,0,0 n3790,168.0786294,4.226467753,C9H12O3,3,"1,3,5-trimethoxybenzene",7,Biosynthesis_of_Secondary_Metabolites,-0.063080663,-25.07687881,neg,36,11828,8726,4631,4772,4504,4171,4634,6662,3421,3566,3469,5285 n3794,186.0528388,9.162220424,C8H10O5,2,"3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate",7,None_identified,0.101086885,-0.702631939,neg,36,19048,17214,15794,17017,14150,14227,14084,17008,16920,17988,15302,14950 n3805,244.2036974,3.535348706,C14H28O3,12,2S-Hydroxytetradecanoic_acid,7,Lipids:_Fatty_Acyls,-0.624853245,-18.38651503,neg,36,4026,4383,3591,3538,3646,3437,4026,3868,3729,3831,2955,3279 n3827,248.1776884,3.834539589,C16H24O2,13,"[FA_(16:4)]_4,7,10,13-hexadecatetraenoic_acid",7,Lipids:_Fatty_Acyls,0.23546914,-11.33257568,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n3829,208.1099953,3.872056056,C12H16O3,7,"Benzyl_(2R,3S)-2-methyl-3-hydroxybutanoate",7,None_identified,0.265946951,-26.40751403,neg,36,2779,3769,4952,4354,4574,3200,4673,2705,4081,2796,3557,3432 n393,208.0371602,8.93952607,C10H8O5,1,Fraxetin,7,None_identified,-0.095034575,35.33952974,neg,36,0,3345,0,0,0,0,0,4523,4095,0,4181,3149 n397,208.037181,9.313610417,C10H8O5,1,Fraxetin,7,None_identified,0.004663325,37.93663964,neg,35,5791,3345,0,0,0,2489,0,4278,4095,0,4181,3149 n420,326.1003256,8.773045144,C15H18O8,7,4-O-beta-D-Glucosyl-4-hydroxycinnamate,7,None_identified,0.477188083,18.95970902,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n441,594.1585695,7.102581416,C27H30O15,17,[Fv]_Safflor_yellow_A,7,Lipids:_Polyketides,0.167539429,43.68244775,neg,36,0,0,0,4657,0,0,3783,4208,3786,0,3488,3473 n489,144.1150046,4.075848912,C8H16O2,11,[FA_(8:0)]_octanoic_acid,7,Lipids:_Fatty_Acyls,-0.176105733,-29.34703874,neg,36,501166,239061,203381,256532,254116,258791,247587,248004,252809,260195,245849,246669 n629,159.0532135,6.818662123,C6H9NO4,3,beta-Alanopine,7,None_identified,0.336470674,-32.17150496,neg,36,6507,10474,11622,12111,13340,13869,14617,13437,12406,12148,15006,14387 n632,564.148185,6.807866995,C26H28O14,6,[Fv]_Leptosidin_6-xylosyl-(1->4)-arabinoside,7,Lipids:_Polyketides,0.487448925,41.24444553,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n643,94.00875417,7.260568355,C2H6O2S,1,Sulfonylbismethane,7,None_identified,-1.019339483,-0.070881418,neg,36,4964,3236,0,0,0,0,0,0,2569,0,3204,2303 n726,297.0792303,7.436762789,C27H30O15,17,[Fv]_Safflor_yellow_A,7,Lipids:_Polyketides,-0.015711876,46.213156,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n784,246.0504235,8.905495591,C6H15O8P,3,Glycerophosphoglycerol,7,None_identified,-0.148446018,17.31101937,neg,36,0,5136,3997,8166,3624,6772,5036,4961,3437,10607,4666,4451 n797,196.0405732,7.460071936,C6H12O5S,1,1-thio-β-D-glucose,7,None_identified,0.169217683,-9.211044559,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n850,742.4792426,3.273096604,C40H71O10P,6,1-18:3-2-trans-16:1-phosphatidylglycerol,7,Lipids:_Glycerophospholipids,1.013602587,-22.20843085,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n895,580.143345,7.378491915,C26H28O15,2,Carlinoside,7,None_identified,0.887712526,0,neg,35,0,0,0,0,0,0,3524,6960,3619,3661,0,0 n912,610.1539332,7.799665614,C27H30O16,12,"[Fv]_Aureusidin_4,6-diglucoside",7,Lipids:_Polyketides,0.906661666,48.71575016,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n931,370.1082408,7.327794135,C33H40O19,3,Pelargonidin_3-O-rutinoside_5-O-beta-D-glucoside,7,Biosynthesis_of_Secondary_Metabolites,0.123725952,0,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n935,746.4971589,3.655065641,C43H70O10,1,1-18:3-2-16:3-monogalactosyldiacylglycerol,7,None_identified,0.346790515,-9.437159075,neg,36,0,0,0,3761,3762,3153,4893,2783,0,0,0,0 n988,218.0902781,9.592180536,C8H14N2O5,3,L-Ala-L-Glu,7,Peptide(di-),0.037020464,-2.237049843,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 p1005,201.1728279,7.439068085,C11H23NO2,2,[FA_amino(11:0)]_11-amino-undecanoic_acid,7,Lipids:_Fatty_Acyls,-0.258814647,18.89686662,pos,36,111612,25547,15946,16262,9899,14925,17176,13011,17144,12905,10450,13738 p1008,229.1676398,4.240136377,C12H23NO3,1,N-Decanoylglycine,7,None_identified,-0.699196423,-12.77164362,pos,35,44012,15791,15330,7427,12271,12231,11040,10384,5878,13412,11116,5435 p1125,229.1676146,4.113909209,C12H23NO3,1,N-Decanoylglycine,7,None_identified,-0.80915671,-16.23181849,pos,36,44012,14515,15330,7427,12271,12231,11040,6045,5864,13412,5214,5257 p1163,351.1426724,6.785379797,C16H21N3O6,2,Phe-Ala-Asp,7,Peptide(tri-),-1.046911791,-10.00239965,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p1165,304.1267925,8.974676399,C12H20N2O7,1,2'-Deoxymugineic_acid,7,None_identified,-0.84668974,-40.04555461,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1173,610.1529908,7.894815164,C27H30O16,12,"[Fv]_Aureusidin_4,6-diglucoside",7,Lipids:_Polyketides,-0.637804424,49.33383598,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1180,740.2158004,7.431860215,C33H40O19,3,Pelargonidin_3-O-rutinoside_5-O-beta-D-glucoside,7,Biosynthesis_of_Secondary_Metabolites,-0.796543803,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1236,285.0845013,7.271287067,C12H15NO7,2,Buchananine,7,None_identified,-1.223143608,9.187879469,pos,36,10878,0,0,0,0,0,0,0,0,0,0,0 p1241,759.5044212,3.269095175,C40H74NO10P,4,"PS(16:0/18:2(9Z,12Z))",7,Lipids:_Glycerophospholipids,-0.801623841,-22.3580161,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1263,259.1053483,4.42027796,C11H17NO6,2,Proacacipetalin,7,None_identified,-0.932774669,-49.01588307,pos,35,0,11416,10315,0,7535,5983,10786,6298,11687,10346,5352,4811 p1274,143.0946239,8.527297736,C7H13NO2,2,Stachydrine,7,None_identified,-0.042827198,-7.336963742,pos,35,31395,20945,17705,19911,18983,24992,27713,32957,20979,19779,19910,22767 p129,317.1472166,7.140782265,C33H42N6O5S,2,Ile-Met-Trp-Trp,7,Peptide(tetra-),1.092958108,-40.04067943,pos,36,9046,21967,21894,14928,22142,15072,17023,24148,20697,18304,20042,18204 p1295,781.5607156,3.792659143,C44H80NO8P,40,"[PC_(16:0/20:4)]_1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine",7,Lipids:_Glycerophospholipids,-1.848044964,-5.46689931,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1314,755.5455332,3.814059027,C42H78NO8P,17,"[PC_(16:0/18:3)]_1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",7,Lipids:_Glycerophospholipids,-1.292787687,-4.875146695,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1341,264.0777267,8.975730785,C9H16N2O5S,2,Met-Asp,7,Peptide(di-),-0.997193662,8.14475793,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1344,202.0953372,9.010325169,C8H14N2O4,5,Proclavaminic_acid,7,Biosynthesis_of_Secondary_Metabolites,-0.112747195,-6.778008612,pos,36,16098,7477,0,0,0,6391,7064,0,7871,0,7659,6434 p1371,340.0794164,8.048594575,C15H16O9,4,Daphnin,7,None_identified,-0.069293075,21.46970192,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1396,136.0194254,7.672589312,C4H8O3S,1,S-Methyl-1-thio-D-glycerate,7,None_identified,0.039880173,16.49523619,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1415,761.5198114,3.2699879,C40H76NO10P,7,[PS_(16:0/18:1)]_1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine,7,Lipids:_Glycerophospholipids,-1.140648947,-22.32461167,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1459,163.0124923,4.615766428,C5H9NOS2,2,S-allylmercapto-L-cysteine,7,None_identified,-0.415222637,-14.6416839,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1490,329.1107823,8.090481929,C14H19NO8,1,Dopamineglucuronide,7,None_identified,-0.813347856,-26.1386968,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p1522,150.0350523,7.537549989,C5H10O3S,1,2-hydroxy-4-methylthiobutanoate,7,None_identified,-0.051186363,6.802214265,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1548,184.0346581,9.699877956,C12H8S,1,dibenzothiophene,7,None_identified,-0.064915736,47.63905514,pos,35,0,7824,0,8713,18085,9746,19840,19647,20015,19471,25551,19855 p1566,517.3164821,4.425991653,C26H48NO7P,4,"[PC_(18:3)]_1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine",7,Lipids:_Glycerophospholipids,-0.691855653,9.624773076,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1575,600.4176654,3.648475226,C40H56O4,19,Violaxanthin,7,Biosynthesis_of_Secondary_Metabolites,-0.324120307,-9.634840642,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1597,187.0479584,9.817873565,C7H9NO5,1,2-(Acetamidomethylene)succinate,7,Metabolism_of_Cofactors_and_Vitamins,-0.596520098,-6.904032095,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1624,297.0893486,6.760126198,C11H15N5O3S,2,5'-methylthioformycin,7,None_identified,-0.711538581,4.545011153,pos,36,74398,14476,17055,29136,20528,17577,32521,23596,18399,19868,22791,16734 p1645,495.3318867,4.442584501,C24H50NO7P,5,[PC_(16:0)]_1-hexadecanoyl-sn-glycero-3-phosphocholine,7,Lipids:_Glycerophospholipids,-1.217971424,9.962320372,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1655,555.2313834,6.74874649,C27H33N5O8,4,Asn-Pro-Tyr-Tyr,7,Peptide(tetra-),-2.749495369,-48.17566513,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1702,212.1411083,3.823087121,C12H20O3,9,[FA_oxo(12:1)]_12-oxo-10E-dodecenoic_acid,7,Lipids:_Fatty_Acyls,-0.620949797,-20.32646801,pos,36,29851,15170,9078,7720,12621,12891,5835,6528,11062,6764,4736,6615 p1708,129.0578436,11.29631896,C9H7N,3,Isoquinoline,7,None_identified,-0.049726437,48.6791775,pos,35,6190,4825,0,9336,7847,16636,8458,9231,7612,7760,6784,5818 p1825,202.1429901,14.72445561,C8H18N4O2,3,"NG,NG-Dimethyl-L-arginine",7,None_identified,0.050034208,23.04592501,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1857,159.053124,6.746385768,C6H9NO4,3,beta-Alanopine,7,None_identified,-0.226626337,-33.58750382,pos,36,5244,8065,6289,14771,0,18454,15790,0,19418,21164,16011,15560 p1887,132.0687168,5.755070674,C8H8N2,1,Indoleamine,7,None_identified,-0.251110895,-9.453933985,pos,36,25870,4885,5551,6708,8191,5664,6888,8520,6978,6545,6329,5327 p1929,245.1736603,15.28462111,C11H23N3O3,1,Lys-Val,7,Peptide(di-),-1.140730928,43.24137463,pos,36,9751,5467,9022,16503,7651,6238,21201,13805,13534,13710,9533,12566 p1964,334.0663117,8.919641643,C9H19O11P,4,sn-glycero-3-Phospho-1-inositol,7,None_identified,-0.563521281,-11.88930139,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1978,238.1315043,6.675082156,C24H36N4O6,3,Ile-Phe-Thr-Pro,7,Peptide(tetra-),-0.989923309,-49.8108902,pos,36,198162,798282,768394,690360,826772,823086,784101,889847,861023,737524,802922,844438 p2014,159.0531288,5.558060605,C6H9NO4,3,N-Methyl-2-oxoglutaramate,7,None_identified,-0.196003424,-35.97194868,pos,36,0,4897,4053,6022,0,5482,5756,0,6539,11756,12651,5587 p2040,174.1368057,14.31604528,C8H18N2O2,1,"Ne,Ne_dimethyllysine",7,None_identified,-0.139810079,34.67156284,pos,36,0,0,0,0,0,0,0,0,0,4111,4513,3849 p2052,133.0738248,10.00408844,C5H11NO3,4,1-deoxyxylonojirimycin,7,None_identified,-0.489742458,1.126945637,pos,36,54250,37465,41998,57078,50752,51496,51251,59159,64497,51441,50741,50754 p2130,140.0472869,7.294242317,C7H8O3,8,"2,3,5-Trihydroxytoluene",7,None_identified,-0.450322809,13.62680826,pos,36,7093,7770,8219,5320,10414,5877,6034,9768,5450,5862,6650,10660 p2158,251.0792057,7.984292012,C12H13NO5,2,N-Feruloylglycine,7,None_identified,-0.654510026,18.87252888,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2165,180.1149252,3.895300972,C11H16O2,2,3-tert-Butyl-5-methylcatechol,7,None_identified,-0.581630472,-33.96914347,pos,36,73841,19449,20270,19490,19184,19814,16659,16946,16300,19232,15713,16120 p2230,129.0578473,6.386106942,C9H7N,3,Isoquinoline,7,None_identified,-0.020966109,9.219124387,pos,36,9705,5724,4508,16381,26329,15954,13853,21788,15236,13593,11038,11428 p2234,756.2105215,7.824792631,C33H40O20,2,Cyanidin_3-O-rutinoside_5-O-beta-D-glucoside,7,Biosynthesis_of_Secondary_Metabolites,-1.016196805,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2238,196.0405893,7.854304576,C6H12O5S,1,1-thio-β-D-glucose,7,None_identified,0.251570435,-3.729393323,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2240,428.3650587,3.64498685,C29H48O2,12,"(24R,24'R)-Fucosterol_epoxide",7,None_identified,-0.86669887,-9.739764898,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2284,244.1062894,9.844874946,C10H16N2O5,2,Glu-Pro,7,Peptide(di-),1.513168689,2.207660163,pos,35,0,0,0,0,0,7871,0,0,0,0,0,0 p2292,246.1212814,8.692674401,C10H18N2O5,6,Glu-Val,7,Peptide(di-),-1.172740284,4.454952256,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2306,215.0792061,8.747173343,C9H13NO5,1,Succinyl_proline,7,None_identified,-0.762185369,-7.731602858,pos,36,0,0,0,0,0,6994,0,0,7599,0,6315,0 p2309,370.3078655,3.64189183,C22H42O4,3,2-monooleoylglycerol,7,Lipids:_Glycerolipids,-1.200220605,4.947328206,pos,35,0,23880,15842,18977,18853,18930,14782,14248,16394,20806,14871,16879 p2343,134.0401503,9.788963798,C5H10O2S,1,"S,S-Dimethyl-beta-propiothetin",7,None_identified,0.001914658,10.23080655,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p2349,156.078673,4.62822835,C8H12O3,2,[FA_oxo(8:1)]_5-oxo-7-octenoic_acid,7,Lipids:_Fatty_Acyls,0.211478502,-25.43774459,pos,36,64662,25143,25358,23048,20077,23390,18264,20505,20956,22098,17861,18795 p2375,84.05740217,7.796938422,C5H8O,3,3-Methylbut-2-enal,7,Biosynthesis_of_Secondary_Metabolites,-1.401739191,24.83899714,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p2377,550.41737,3.595525931,C40H54O,6,[PR]_Echinenone/_(Myxoxanthin),7,Lipids:_Prenols,-0.181730004,-11.24937148,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2393,228.1471963,8.11792628,C11H20N2O3,3,Leu-Pro,7,Peptide(di-),-0.849099751,14.77263662,pos,36,45373,29950,29186,29845,29176,23255,24318,29205,27911,26238,22125,22184 p2404,302.170069,11.0225007,C11H22N6O4,2,Ala-Gly-Arg,7,Peptide(tri-),-0.599063545,19.42910644,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p2410,146.0367116,7.418945044,C9H6O2,2,Coumarin,7,Biosynthesis_of_Secondary_Metabolites,-0.468612263,22.05546108,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2450,539.2367168,6.715807757,C27H33N5O7,3,Ala-Thr-Trp-Tyr,7,Peptide(tetra-),-2.37965921,-48.90241595,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2465,161.1051316,9.04483377,C7H15NO3,2,(S)-Carnitine,7,None_identified,-0.362419342,1.681179117,pos,35,18882,17988,18022,38649,31704,32599,32193,37184,33425,25911,25352,25543 p2489,408.2659842,3.768499056,C27H36O3,2,"5,6-epoxy-3-hydroxy-12'-apo-β-caroten-12'-al",7,None_identified,-1.140825944,-6.14305433,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2519,205.0949941,10.11488216,C8H15NO5,3,N-Acetyl-D-fucosamine,7,None_identified,-0.126331532,19.21374478,pos,36,30066,15826,17952,19595,21552,22467,17462,25820,21988,16846,17602,20077 p255,117.0247707,10.2857974,C4H7NOS,1,Homocysteinethiolactone,7,None_identified,-0.506733118,31.4481654,pos,36,9916,4486,0,21090,11675,17263,22432,21698,21795,18792,14596,19709 p2555,243.1217279,8.825183081,C10H17N3O4,2,Ala-Gly-Pro,7,Peptide(tri-),-0.748856403,1.670975035,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2564,299.100265,8.930695633,C13H17NO7,1,p-aminobenzoate-β-D-glucopyranosyl_ester,7,None_identified,-0.785605624,27.30998047,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2588,143.0582554,9.760738931,C6H9NO3,1,Vinylacetylglycine,7,None_identified,0.107978275,23.6337513,pos,36,30850,27554,25343,63935,75416,66742,70088,69398,62345,61840,72791,65673 p2589,400.7755422,3.72858122,C43H80NO10P,1,"[PG_(17:0/20:4)]_1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol)_(ammonium_salt)",7,Lipids:_Glycerophospholipids,-1.117414878,-7.279411768,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2628,128.1200285,3.936881058,C8H16O,4,1-Octanal,7,None_identified,-0.714119359,-16.51511152,pos,36,297680,93305,81577,95417,89211,89234,94381,94790,91840,99029,88329,99349 p2650,224.1410878,4.543075013,C13H20O3,6,[FA]_Methyl_jasmonate,7,Lipids:_Fatty_Acyls,-0.679083671,-0.882973357,pos,36,20416,12023,10048,6098,6713,4994,4778,5133,5179,5454,3928,5578 p2668,448.0997919,7.141579197,C21H20O11,22,Carthamone,7,Lipids:_Polyketides,-1.714226677,43.98997911,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2674,433.7989782,3.827977112,C48H86NO10P,1,1-24:1-2-18:3-phosphatidylserine,7,None_identified,-1.12219845,-4.493832734,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2712,133.0197004,6.892910208,C4H7NO2S,1,L-thiazolidine-4-carboxylate,7,None_identified,-0.372624704,-23.90468015,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2731,294.2192378,3.495382665,C18H30O3,38,"[FA_oxo(5:1/5:0/8:0)]_(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic_acid",7,Lipids:_Fatty_Acyls,-0.857326321,-18.43855497,pos,36,0,5207,4805,0,0,6104,4374,4535,4487,0,3961,5175 p2829,179.0707282,6.715765428,C20H22O6,13,(+)-pinoresinol,7,None_identified,-0.512801673,26.1245013,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2834,320.1217036,10.01132054,C12H20N2O8,2,Mugineic_acid,7,None_identified,-0.832288787,-31.89233873,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2835,363.2438498,3.393366669,C18H37NO4S,1,[FA_(16:0)]_N-hexadecanoyl-taurine,7,Lipids:_Fatty_Acyls,-1.321972203,-17.87703451,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p2852,204.0745927,10.02802816,C7H12N2O5,4,Glu-Gly,7,Peptide(di-),-0.133740521,-4.071260512,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2884,327.152696,8.183711828,C29H46N6O9S,1,aeruginosin_98-b,7,None_identified,1.05756239,0,pos,36,0,0,0,0,0,7260,0,0,0,0,6079,6783 p2901,198.1255314,4.037443397,C22H36O6,2,"[FA_methyl(5:1/5:2/8:0)]_methyl_8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate",7,Lipids:_Fatty_Acyls,-0.320953227,9.339772822,pos,36,34247,19824,16691,11332,10730,12540,14025,7022,12368,5847,11184,11157 p2909,303.1428159,9.326934678,C12H21N3O6,6,Nicotianamine,7,Metabolism_of_Cofactors_and_Vitamins,-0.739230813,-41.55690496,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2914,147.089472,9.176409199,C6H13NO3,2,Fagomine,7,None_identified,-0.462228402,-1.210415817,pos,36,33013,28990,30301,52085,51738,45076,58697,52397,47397,41143,33110,35313 p2926,315.2771215,6.755734312,C18H37NO3,3,[SP_hydrox]_6-hydroxysphing-4E-enine,7,Lipids:_Sphingolipids,-0.692962612,37.26780805,pos,36,96127,28313,23628,17220,22414,17688,16553,27573,20069,15129,19079,15210 p2929,260.1409354,3.996020085,C16H20O3,1,Lacinilene_C_7-methyl_ether,7,None_identified,-1.209535201,-24.23427627,pos,36,0,5187,0,5787,5364,5853,6344,5029,5393,4744,4311,8237 p2932,614.3965014,3.612389489,C32H58N2O7S,1,CHAPS,7,None_identified,0.034750642,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2940,189.0999907,7.165682789,C8H15NO4,5,(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate,7,None_identified,-0.630735075,-11.57274164,pos,35,190568,687524,723605,771432,793695,782868,682819,774593,801833,704937,735020,775300 p2978,228.1471749,9.446853664,C11H20N2O3,3,Leu-Pro,7,Peptide(di-),-0.942856081,26.76191698,pos,36,45811,26097,29186,22943,23274,22724,23952,22254,27911,26238,19624,26904 p2988,193.0409031,7.825340177,C6H11NO4S,1,γ-thiomethyl_glutamate,7,None_identified,0.119800676,-29.96444149,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3013,186.050366,7.909520906,C23H16O5,3,[Fv]_Lophirone_E,7,Lipids:_Polyketides,2.585498814,49.42803682,pos,36,0,5995,7344,21498,10677,10082,21696,10600,10635,14924,16974,20291 p3046,266.164354,3.745278889,C12H27O4P,1,Tributyl_phosphate,7,None_identified,-1.29981759,-4.69805696,pos,36,461443,298676,280887,291583,285877,281775,321761,315891,307292,314804,324072,339711 p3063,281.1120108,11.1621678,C11H15N5O4,6,1-Methyladenosine,7,None_identified,-1.420086438,32.77439791,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3078,186.1367599,11.99206526,C9H18N2O2,1,N-(3-acetamidopropyl)-4-aminobutanal,7,None_identified,-0.376601138,39.96326585,pos,36,13989,10162,5481,9489,8241,8728,8092,6727,11952,6985,6653,6663 p3083,174.1004328,9.756047613,C7H14N2O3,5,N5-Ethyl-L-glutamine,7,None_identified,-0.041591434,15.00352001,pos,35,43366,124610,106155,126847,132920,136620,134804,159530,156099,144040,154319,148642 p3091,89.08404918,13.95781736,C4H11NO,1,N-dimethylethanolamine,7,None_identified,-0.121466034,46.19853319,pos,36,81742,57733,55760,66789,50292,58323,64570,49415,49773,56473,52363,65518 p3123,159.1007316,9.687779959,C6H13N3O2,1,delta-Guanidinovaleric_acid,7,None_identified,-0.304392166,14.28885628,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3124,287.0977664,8.728960273,C24H38N4O6S3,1,Met-Met-Met-Tyr,7,Peptide(tetra-),0.318188913,-14.56118126,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3136,261.1211695,7.540868939,C11H19NO6,4,Lotaustralin,7,None_identified,-0.269842005,14.82318789,pos,36,15857,17615,13595,6608,13676,16749,10317,10089,8704,8416,8186,7615 p3147,246.1001769,6.720089915,C13H14N2O3,4,N-Acetyl-D-tryptophan,7,None_identified,-1.069224541,1.842477808,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3149,171.0894633,6.926578581,C8H13NO3,2,N-Butyryl-L-homoserine_lactone,7,Lipids:_Fatty_Acyls,-0.448334737,14.78457575,pos,36,62662,45847,44689,46245,60674,50659,49289,62636,55984,52436,46871,57543 p3150,196.1099425,4.398210276,C22H32O6,1,Isodomedin,7,None_identified,-0.012943382,-32.10596568,pos,36,53121,19691,13451,22488,21156,20306,22360,19854,20510,21231,17754,21759 p3276,255.0518973,4.632420506,C9H10N5O2Cl,1,Imidacloprid,7,None_identified,-1.578995982,-34.78297621,pos,36,0,34716,28577,29056,31310,25639,25535,26567,25732,28546,26318,29785 p3287,318.0745826,7.753574551,C16H14O7,9,[PK]_Lecanoric_acid,7,Lipids:_Polyketides,1.988691513,33.12469465,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3295,584.4213977,3.624651759,C40H56O3,10,Antheraxanthin,7,Biosynthesis_of_Secondary_Metabolites,-2.656202459,-10.35542903,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3299,147.0894809,8.875227567,C6H13NO3,2,Fagomine,7,None_identified,-0.4016537,-4.645000216,pos,35,31630,26904,24744,51139,44042,45076,58697,52397,42580,41143,27909,35313 p3300,212.0910829,7.799971745,C8H12N4O3,1,Gly-His,7,Peptide(di-),0.67394859,-8.69649802,pos,36,240463,834751,832228,750890,919239,961257,733780,878930,848695,758967,796278,804761 p3310,886.5596104,3.24320618,C55H74N4O6,1,tetrahydrogeranylgeranyl-bacteriopheophytin,7,None_identified,-1.386977501,-23.33474277,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3320,390.149754,7.346136637,C24H23N2OCl,1,Tetramethylrosamine,7,None_identified,-0.34862565,9.869968971,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3322,281.271453,3.845284747,C18H35NO,1,[FA_(18:1)]_9Z-octadecenamide,7,Lipids:_Fatty_Acyls,-1.447017323,6.333803437,pos,36,0,16710,13441,11085,7590,11377,11475,12931,11765,14079,10337,9167 p3326,269.1107503,7.349906146,C23H34N6O7S,1,Asn-Met-Phe-Gln,7,Peptide(tetra-),0.985742982,-36.05615911,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3360,253.0981108,16.27469478,C22H30N6O6S,4,Ala-Trp-Cys-Gln,7,Peptide(tetra-),2.907338209,38.55491525,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3363,126.1156593,11.98091797,C7H14N2,2,1-5-diazabicyclononane,7,Amino_Acid_Metabolism,-0.084644604,21.77807403,pos,36,120270,33148,36629,52989,55500,48528,50354,51790,49998,47915,53843,51647 p3372,523.2054357,6.850257385,C25H33NO11,2,Deacetylisoipecoside,7,Biosynthesis_of_Secondary_Metabolites,0.144764719,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3374,182.070625,4.046253254,C6H15O4P,2,Diisopropyl_phosphate,7,None_identified,-0.961396973,-48.458118,pos,36,0,4768,0,0,0,0,17067,20323,24559,22698,18209,21182 p3375,383.1072589,9.566404856,C14H17N5O8,1,Succinyladenosine,7,None_identified,-1.229613122,-1.321911374,pos,32,0,0,0,0,0,0,0,0,0,0,0,0 p3386,162.9760942,7.19374332,C4H5NO2S2,2,2-Thiophenesulfonamide,7,None_identified,-0.465086245,14.8135687,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3392,222.0890572,3.85749641,C12H14O4,8,Apiole,7,None_identified,-0.688094419,-26.5992301,pos,36,79985,36594,42992,0,32834,34594,53188,36931,35248,38705,31054,34421 p3413,165.0650418,9.775141491,C6H7N5O,5,3-Methylguanine,7,None_identified,-0.11051961,23.15338985,pos,36,21393,5384,8313,9783,9755,10283,7638,8451,7115,20033,7646,9372 p3436,216.1221517,10.34982322,C8H16N4O3,2,N-acetyl-(L)-arginine,7,None_identified,-0.408441843,15.41075705,pos,36,0,12112,6440,26263,26433,20949,18074,21681,23016,16942,23829,20089 p3437,338.0998788,4.62834048,C16H18O8,4,p-Coumaroyl_quinic_acid,7,Biosynthesis_of_Secondary_Metabolites,-0.861381232,-46.98500617,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3438,223.1054078,6.758073597,C8H17NO6,1,N-acetyl_-D-_glucosaminitol,7,None_identified,-0.816577411,-14.01646071,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3445,223.0604723,6.554078739,C7H14NO5P,2,N-acetylphosphinothricin,7,None_identified,-2.186311428,-45.31068482,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3448,223.0844963,6.776377779,C11H13NO4,2,Bendiocarb,7,None_identified,0.162792092,18.54154628,pos,36,17990,12901,13006,12492,20830,14725,11450,11810,12802,13019,14120,10208 p3457,256.105531,7.759801647,C11H16N2O5,1,"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide",7,None_identified,-1.518952768,7.023630068,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3475,175.0844462,7.7358475,C7H13NO4,3,Calystegin_B2,7,None_identified,-0.078990032,-27.60385355,pos,36,42958,29615,27655,39254,31805,33421,32134,27094,30065,36540,33433,29357 p3477,247.1166107,8.534613652,C9H17N3O5,3,Ala-Ala-Ser,7,Peptide(tri-),-0.846874061,-1.916572567,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3478,323.0697865,7.9687529,C20H34N6O12S3,1,bisorganyltrisulfane,7,None_identified,-0.165539984,0,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3480,222.125444,4.284608267,C13H18O3,2,(+/-)-6-Hydroxy-3-oxo-alpha-ionone,7,None_identified,-0.702215094,-28.61374757,pos,36,31909,4353,4158,0,0,4917,0,4826,0,0,0,0 p3482,145.052708,6.732392219,C9H7NO,7,3-Methyleneoxindole,7,None_identified,-0.358353023,11.21439178,pos,36,62470,12059,5296,15205,52168,12974,14466,48992,14993,13523,12471,16069 p3499,128.0472716,9.956143454,C6H8O3,9,(4E)-2-Oxohexenoic_acid,7,Lipids:_Fatty_Acyls,-0.534257838,33.66956036,pos,35,10371,16613,19642,18900,19377,17748,21296,21815,22261,13944,20618,11808 p3525,306.0849068,8.637736764,C14H14N2O6,1,2-oxindole-3-acetyl-asp,7,None_identified,-0.925069436,3.399786398,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3526,388.1705775,7.548410137,C14H24N6O7,4,Asn-Gln-Gln,7,Peptide(tri-),-0.186650498,1.344484368,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3535,253.0439408,4.920380781,C20H22N6O4S3,2,nostocyclamide_M,7,None_identified,2.789157122,18.70547874,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3565,142.0993838,4.769359972,C8H14O2,16,[FA_(8:1)]_2Z-octenoic_acid,7,Lipids:_Fatty_Acyls,0.026620616,-14.26194659,pos,36,150758,35532,30286,32068,32591,28788,28967,31075,27434,26631,26824,27865 p3594,293.0929854,8.798352672,C14H16N3O2Cl,2,Triadimefon,7,None_identified,-0.425172639,49.72237344,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3596,194.0578195,8.261844146,C10H10O4,12,Ferulate,7,Biosynthesis_of_Secondary_Metabolites,-0.466520922,21.91294604,pos,36,30983,23903,23008,19227,24636,31882,31131,21297,23210,33810,21671,19339 p3598,384.1211957,9.554498763,C21H20O7,2,4'-Demethyldeoxypodophyllotoxin,7,None_identified,0.743743279,47.98541333,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3622,192.087466,7.603588161,C15H24N6O6,3,Thr-Gln-His,7,Peptide(tri-),-2.07714884,4.82340195,pos,36,70643,92050,86315,65641,0,86821,72111,0,106034,96174,90452,94290 p3625,161.1050992,10.58397782,C7H15NO3,2,(S)-Carnitine,7,None_identified,-0.56360085,15.97890634,pos,36,22936,17179,14571,18261,23286,17422,16440,22500,19517,20327,22689,20104 p3643,200.1048391,4.650778477,C10H16O4,7,[FA_(10:1/2:0)]_2E-Decenedioic_acid,7,Lipids:_Fatty_Acyls,-0.104561354,-29.04531322,pos,36,27963,22618,23264,20411,23971,22996,21765,22695,17419,21003,18696,20300 p3650,231.1469001,4.179259647,C11H21NO4,3,O-Butanoylcarnitine,7,Lipids:_Fatty_Acyls,-0.691942822,-49.7888008,pos,36,24966,9825,5357,5815,0,5104,5418,0,5257,6414,4285,4271 p3654,238.0508776,9.202835738,C11H11ClN2O2,2,7-chloro-L-tryptophan,7,None_identified,-0.136090679,23.25147018,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3665,176.058546,7.797869219,C9H8N2O2,3,4-Hydroxyaminoquinoline_N-oxide,7,None_identified,-0.193357711,18.3372389,pos,28,7355,4670,0,0,0,8179,0,0,0,0,0,5433 p3674,146.0148677,9.858538201,C4H6N2O2S,1,ZAPA,7,None_identified,-0.906232661,11.64421158,pos,30,0,0,7571,0,0,0,0,0,6439,0,11646,0 p3675,136.0735616,9.582381362,C5H12O4,2,D-Apiitol,7,None_identified,0.012109443,21.48630635,pos,34,10075,0,0,0,0,0,0,0,0,20036,18835,7269 p3679,202.0953136,7.644488778,C8H14N2O4,5,Proclavaminic_acid,7,Biosynthesis_of_Secondary_Metabolites,-0.229774949,-25.85597368,pos,36,17971,6627,9103,8349,0,16506,5589,8519,6954,5460,7161,6469 p3680,370.1600501,6.386942252,C14H22N6O6,4,Gln-Ser-His,7,Peptide(tri-),-0.080806466,-18.70983023,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3681,703.5145089,3.252140024,C38H74NO8P,10,[PC_(14:0/16:1)]_1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine,7,Lipids:_Glycerophospholipids,-0.982394261,-22.99593408,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3690,240.1107989,6.856568776,C22H32N4O8,10,Ala-Leu-Asp-Tyr,7,Peptide(tetra-),-0.858505702,-45.84554355,pos,28,0,5565,4784,6846,0,0,0,0,0,0,0,5380 p3695,181.095014,7.803236898,C21H27FO4,1,"17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione",7,None_identified,1.899567547,28.40467676,pos,35,8039,14130,10806,7518,11336,7372,8866,13880,17515,15973,13045,14341 p370,224.0683269,7.701460689,C11H12O5,2,Sinapate,7,Biosynthesis_of_Secondary_Metabolites,-0.683054765,19.41599465,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3728,302.1152003,4.359235674,C17H18O5,13,Odoratol,7,Lipids:_Polyketides,-0.727350067,-4.627540861,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3743,298.250563,3.455849676,C18H34O3,46,2-Oxooctadecanoic_acid,7,Lipids:_Fatty_Acyls,-0.761105092,-6.152694747,pos,36,34923,29892,26311,27711,32559,30091,33293,31669,33471,33467,31797,40941 p3755,202.0952349,10.61647445,C8H14N2O4,5,Proclavaminic_acid,7,Biosynthesis_of_Secondary_Metabolites,-0.61917526,9.376263933,pos,34,0,4592,0,5072,0,0,6390,7551,0,0,0,0 p3756,413.3134943,3.766827115,C23H43NO5,1,3-Hydroxy-9-hexadecenoylcarnitine,7,None_identified,-1.513900989,-6.190166894,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3760,163.0844483,10.324646,C6H13NO4,9,1-deoxynojirimycin,7,None_identified,-0.071974669,7.62999748,pos,35,26097,12904,8718,23659,17267,17989,17980,19390,18734,12911,16842,15281 p3769,198.0020505,6.766009869,C5H10O4S2,1,2-Oxopropyl-CoM,7,None_identified,0.002704952,7.000557263,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p377,218.0901248,9.646333091,C8H14N2O5,3,L-Ala-L-Glu,7,Peptide(di-),-0.665718122,-1.663111811,pos,36,0,0,0,0,0,8119,0,0,0,0,0,0 p3771,208.0613935,10.63506676,C6H13N2O4P,1,N-acetyl-demethylphophinothricin,7,None_identified,0.497480617,24.61531998,pos,36,34046,128113,157668,189319,140495,143476,187334,213035,204183,277780,228895,185635 p3779,230.1516237,3.783213129,C12H22O4,2,Dodecanedioic_acid,7,Lipids:_Fatty_Acyls,-0.809642162,-34.80060991,pos,36,6292,4872,0,4310,0,3908,5278,3867,5626,0,3938,5053 p3793,246.1001914,4.740067044,C13H14N2O3,4,N-Acetyl-D-tryptophan,7,None_identified,-1.01035823,-39.15992512,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3796,117.1153008,14.98165189,C6H15NO,1,2-Methylcholine,7,None_identified,-0.505888877,21.05267353,pos,36,7062,2749,3239,6419,4624,4497,5776,4384,4819,3854,0,3262 p3821,315.2771704,3.739750539,C18H37NO3,3,[SP_hydrox]_6-hydroxysphing-4E-enine,7,Lipids:_Sphingolipids,-0.538040831,-13.32360733,pos,36,87716,28809,25356,18869,18027,18247,15733,17941,22004,17628,15676,20213 p3822,73.01624008,10.11253479,C2H3NO2,1,Iminoglycine,7,Metabolism_of_Cofactors_and_Vitamins,-1.916247667,11.30022056,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3826,202.0243993,9.317450913,C4H11O7P,1,D-Erythritol_4-phosphate,7,None_identified,0.788315224,-3.669643705,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p383,206.0578791,7.890232261,C11H10O4,6,Scoparone,7,None_identified,-0.150070953,30.51932193,pos,36,6537,12431,10338,8488,11358,15805,9697,12679,15957,11600,13157,14337 p3832,316.1133368,7.773404024,C23H40N2O18,1,3'-Sialyllactosamine,7,None_identified,-1.465139652,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3843,315.0949663,7.395408196,C26H34N2O16,1,"oxindole-3-acetyl-aspartate-N-beta-glucosyl-beta-1,4-glucose",7,None_identified,-1.423928285,0,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3845,118.0418603,8.255402618,C8H6O,1,Benzofuran,7,None_identified,-0.082357006,31.51892133,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3862,523.3642016,4.316256837,C26H54NO7P,9,[PC_(18:0)]_1-octadecanoyl-sn-glycero-3-phosphocholine,7,Lipids:_Glycerophospholipids,0.786489275,7.327108862,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3863,343.0947811,8.346250937,C20H13N3O3,1,violacein,7,None_identified,-2.64900699,30.36851325,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3867,310.1196183,7.00657566,C19H18O4,3,[Fv]_Ovalitenin_B,7,Lipids:_Polyketides,-2.875365209,36.82850126,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3870,194.0578928,4.427985394,C10H10O4,12,Ferulate,7,Biosynthesis_of_Secondary_Metabolites,-0.088819791,-45.69674747,pos,36,53732,22454,24405,22539,22836,25030,22161,25796,20766,23850,21340,18617 p3881,189.0789813,8.313074884,C11H11NO2,6,3-Indolepropionicacid,7,None_identified,0.006998753,24.99957891,pos,36,5690,0,0,0,0,0,0,0,0,0,0,0 p3882,164.1201085,4.645591117,C11H16O,5,Jasmone,7,Lipids:_Fatty_Acyls,-0.069975119,-4.387856174,pos,36,17036,4580,4937,4690,0,3805,0,4769,4573,3792,4713,4221 p3883,769.563284,3.813362994,C43H80NO8P,21,"PC(15:0/20:3(5Z,8Z,11Z))",7,Lipids:_Glycerophospholipids,1.460586687,-4.894289003,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p3899,113.0476794,4.770427725,C5H7NO2,6,Glutarimide,7,None_identified,-0.005242151,-48.99135786,pos,36,59395,27482,24972,38580,38155,36735,38295,38422,44611,39680,33900,33461 p3903,204.0423806,8.752112516,C11H8O4,5,"1,4-Dihydroxy-2-naphthoate",7,Metabolism_of_Cofactors_and_Vitamins,0.591176696,24.0517581,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3915,262.1314597,4.644065746,C14H18N2O3,4,Phe-Pro,7,Peptide(di-),-1.069397533,-42.04451828,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3919,236.0828507,11.12518188,C8H16N2O4S,1,Met-Ser,7,Peptide(di-),-0.971235613,34.5987742,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p3922,178.1210008,14.29787034,C17H32N4O4,2,Leu-Lys-Pro,7,Peptide(tri-),-1.006318912,47.25993654,pos,36,11714,5870,5106,12769,13482,12299,10130,13065,12421,11575,12730,12903 p3927,278.0932426,10.49565084,C10H18N2O5S,1,Glu-Met,7,Peptide(di-),-1.429131741,27.6584474,pos,36,0,0,0,16992,15545,16954,10765,20565,17052,17275,16169,16723 p3947,172.0736131,4.854749234,C8H12O4,4,"[FA_dioxo(8:0)]_4,7-dioxo-octanoic_acid",7,Lipids:_Fatty_Acyls,0.308456366,-29.58253733,pos,36,25155,23827,19913,17361,23368,23363,19319,30079,20664,23661,21395,22254 p3968,170.1094112,4.272507982,C13H14,1,Aethusin,7,None_identified,-0.815879661,-2.074930068,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p3975,164.120073,3.896952267,C11H16O,5,Jasmone,7,Lipids:_Fatty_Acyls,-0.286337306,-24.44168267,pos,35,16567,4626,7658,4847,7334,3805,4313,4906,3943,3792,4936,4058 p4004,550.4959171,3.283367387,C35H66O4,1,1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol,7,Lipids:_Glycerolipids,-0.350332417,-21.82614763,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4005,175.0844495,9.934324038,C7H13NO4,3,Calystegin_B2,7,None_identified,-0.060020267,0.635015766,pos,36,36980,31008,24970,33192,37933,33329,38002,36319,33692,35580,31046,28032 p4008,200.1048118,6.716923824,C10H16O4,7,[FA_(10:1/2:0)]_2E-Decenedioic_acid,7,Lipids:_Fatty_Acyls,-0.240955422,10.64940126,pos,36,39090,27508,23550,21451,27741,21630,25702,23508,22427,28031,21541,23080 p4017,237.0632448,6.915697935,C16H23N6O9P,1,glutamyl-beta-ketophosphonate-adenosine,7,None_identified,0.167776876,0,pos,36,57700,12095,12502,12522,11518,13504,13618,24026,17977,14623,14905,15546 p402,578.1630133,6.719164219,C27H30O14,8,"[Fv_hydrox]_6,4'-Dihydroxyaurone_4-O-rutinoside",7,Lipids:_Polyketides,-0.945601336,40.46878645,pos,36,22370,0,0,0,0,0,0,0,0,0,0,0 p4021,376.1374108,7.55386143,C16H24O10,2,Loganate,7,Biosynthesis_of_Secondary_Metabolites,1.224990831,-16.00904189,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4023,148.0670122,5.523421589,C5H12N2OS,1,L-methioninamide,7,None_identified,-0.120326625,-17.45147396,pos,36,26128,0,0,4651,5856,6002,5762,5643,5105,5366,4817,4012 p4031,354.088664,8.16500013,C15H18N2O6S,1,"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-_oxoprolyl]glycine",7,None_identified,0.293630692,17.52213337,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4047,288.1316743,7.707430615,C36H36N2O5,1,Tiliacorine,7,None_identified,1.611263164,48.10203037,pos,36,8389,7307,7596,8487,0,7906,6876,11807,13230,6889,8243,9564 p4064,270.1615495,3.868547908,C18H22O2,8,Estrone,7,Lipids:_Sterol_lipids,-1.593407429,-30.09320118,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4068,118.0417136,4.242838144,C8H6O,1,Benzofuran,7,None_identified,-1.324888694,-33.24544961,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4074,192.1513431,4.094055311,C13H20O,4,beta-Ionone,7,None_identified,-0.400388152,-20.88546287,pos,36,23890,13662,11577,6794,6325,5775,5656,10765,5296,10416,5226,4339 p4075,266.0900005,7.686356853,C12H14N2O5,1,p-aminobenzoyl_glutamate,7,None_identified,-1.01293458,-7.528817933,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4078,382.2715659,3.449691985,C22H38O5,6,"[FA_oxo,hydroxy,dimethy]_9-oxo-11R,15S-dihydroxy-16,16-dimethyl-13E-prostaenoic_acid",7,Lipids:_Fatty_Acyls,-0.926430307,-19.62298896,pos,33,0,0,0,0,0,0,0,0,0,0,0,0 p4088,248.1773427,4.011798484,C16H24O2,13,"[FA_(16:4)]_4,7,10,13-hexadecatetraenoic_acid",7,Lipids:_Fatty_Acyls,-1.157610704,-6.413413022,pos,35,26242,23113,18804,33082,24110,22167,25645,25854,20739,21910,21307,24289 p4091,286.1159913,8.424280391,C28H36N4O7S,2,Glu-Met-Phe-Phe,7,Peptide(tetra-),2.64321182,-18.70450099,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4106,132.0438433,5.245807026,C6H4N4,1,Pteridine,7,None_identified,1.842474895,-27.88110844,pos,36,0,0,0,6084,5236,5042,6451,5421,6134,4827,4648,4106 p4128,228.1471687,4.677770137,C11H20N2O3,3,Leu-Pro,7,Peptide(di-),-0.969874146,-47.90582534,pos,36,40150,34616,24767,19889,29015,23274,26883,23712,21733,23351,20502,22345 p413,224.0682866,4.967888623,C11H12O5,2,Sinapate,7,Biosynthesis_of_Secondary_Metabolites,-0.862968633,-24.92521399,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4137,220.1057159,8.111222743,C8H16N2O5,3,N-Acetyl-beta-D-glucosaminylamine,7,None_identified,-0.927348996,-8.088396678,pos,36,0,0,7490,0,0,8783,0,0,6015,0,0,7081 p4140,214.1567647,3.875869379,C12H22O3,10,3-Oxododecanoic_acid,7,Lipids:_Fatty_Acyls,-0.585285288,-15.05619016,pos,36,101397,33279,30477,33388,36496,35729,28674,33256,30332,33029,29577,35957 p4156,359.1212015,7.153035908,C15H21NO9,1,Epinephrineglucuronide,7,None_identified,-1.220920992,-30.08213047,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4159,234.0850452,9.118633525,C8H14N2O6,3,Glu-Ser,7,Peptide(di-),-0.618378224,-12.62056026,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4170,316.2034888,3.881061795,C20H28O3,32,Gibberellin_A12_aldehyde,7,Biosynthesis_of_Secondary_Metabolites,-1.11060934,-48.99041782,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4173,197.0799979,7.805921125,C8H11N3O3,3,N-Acetyl-L-histidine,7,None_identified,-0.213383354,-0.840791874,pos,36,0,7704,8377,10156,8927,8124,10329,11699,8315,8393,9916,13201 p4188,156.0786767,7.585767962,C8H12O3,2,[FA_oxo(8:1)]_5-oxo-7-octenoic_acid,7,Lipids:_Fatty_Acyls,0.235351923,23.46792987,pos,35,40096,26280,28907,20956,30094,22053,22410,23327,22458,21065,17018,23220 p4198,297.0893242,10.97126765,C11H15N5O3S,2,5'-methylthioformycin,7,None_identified,-0.79363365,41.18384573,pos,36,8301,14059,13460,21710,21247,20438,24224,16556,12047,8305,12600,16251 p4201,247.1418964,6.716696075,C11H21NO5,1,Hydroxybutyrylcarnitine,7,None_identified,-0.297711303,-12.0913253,pos,36,22830,14063,12482,5727,0,10147,6272,8295,5515,0,5702,6327 p4203,372.1205701,4.655498463,C20H20O7,8,Sesamolinol,7,None_identified,-0.886441963,-4.213977574,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4213,214.0952976,7.17279335,C9H14N2O4,1,Pyrimidine_nucleoside,7,None_identified,-0.291631598,-0.797672079,pos,36,0,12433,14370,10686,24996,20520,21066,15317,15051,13029,19229,14670 p4214,256.1208554,4.24127965,C15H16N2O2,1,ancymidol,7,None_identified,-1.267242127,-22.25038952,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4229,588.2370081,3.494555554,C35H32N4O5,1,chlorophyll_c1,7,None_identified,-0.445306684,-14.46376909,pos,18,0,0,0,0,0,0,0,0,0,0,0,0 p4247,312.1358492,3.791154779,C19H20O4,5,[Fv]_Desmosdumotin_C,7,Lipids:_Polyketides,-0.995687619,-5.508749523,pos,36,0,39463,38178,59889,62468,61510,53632,53397,49987,49394,50388,55941 p4251,166.0993596,4.596473256,C10H14O2,17,Perillic_acid,7,Biosynthesis_of_Secondary_Metabolites,-0.123012735,-35.76782492,pos,36,88337,35267,31190,28169,26060,32468,26190,24309,27754,26649,26184,26668 p4254,389.2598556,3.522217637,C20H39NO4S,1,[FA_(18:0)]_N-(9Z-octadecenoyl)-taurine,7,Lipids:_Fatty_Acyls,-0.319567886,-13.56481662,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4256,176.0796495,8.440262242,C6H12N2O4,4,Ala-Ser,7,Peptide(di-),-0.343801361,-9.963744135,pos,36,0,0,5720,0,0,0,8502,0,7487,5624,8369,0 p4271,331.1376507,8.922699539,C13H21N3O7,2,Thr-Asp-Pro,7,Peptide(tri-),-0.903743932,-12.8400128,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4286,173.1051796,6.762108348,C8H15NO3,5,N-Acetyl-L-leucine,7,None_identified,-0.060018957,-0.84399439,pos,36,57735,46892,36942,42976,45076,51567,50860,52672,50228,49780,42014,46926 p4295,149.0688153,8.272335965,C5H11NO4,2,4-amino-4-deoxy-L-arabinose,7,None_identified,0.035647249,-19.33363694,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4317,751.5140416,3.816534076,C42H74NO8P,13,"[PC_(14:0/20:5)]_1-tetradecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine",7,Lipids:_Glycerophospholipids,-1.541368357,-4.80713444,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4318,287.1728738,3.601248273,C40H46O3,1,"18'-hydroxy-χ,χ-caroten-18-oate",7,None_identified,1.823856367,-11.07259752,pos,36,0,4937,3313,0,0,0,0,0,0,0,0,0 p4330,238.1204745,4.064427264,C26H36O8,1,all-trans-Retinoyl-beta-glucuronide,7,Metabolism_of_Cofactors_and_Vitamins,-0.148991723,1.58514989,pos,36,42675,19884,19506,21584,21458,24405,21228,27612,22237,22289,20801,21724 p434,357.1055538,8.185866421,C15H19NO9,2,cyclo-dopa_5-O-glucoside,7,None_identified,-1.193607749,-3.991124882,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4350,318.1213646,7.468764446,C32H36N4O10,2,Glu-Tyr-Tyr-Tyr,7,Peptide(tetra-),-0.645760604,-33.89095442,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4361,176.0796128,9.352006935,C6H12N2O4,4,Ala-Ser,7,Peptide(di-),-0.552181805,0.756827486,pos,29,0,0,0,0,0,0,0,0,0,0,0,0 p4389,210.1254659,4.103939276,C12H18O3,5,(+)-7-Isojasmonic_acid,7,Lipids:_Fatty_Acyls,-0.590567808,-35.36050274,pos,36,21296,12722,11278,7190,7640,10967,6621,7404,12434,11675,5270,10406 p4399,402.1312324,4.55037423,C21H22O8,8,"[Fv_hydrox]_4,2'-Dihydroxychalcone_4-glucoside",7,Lipids:_Polyketides,-0.590954113,12.09514212,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4400,245.1372691,7.479015129,C10H19N3O4,6,Leu-Asn,7,Peptide(di-),-1.186539386,4.772416204,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4434,787.5352217,3.768749757,C42H78NO10P,8,"[PS_(18:1/18:1)]_1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoserine",7,Lipids:_Glycerophospholipids,-1.407310496,-6.135993588,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4446,789.550437,3.821484488,C42H80NO10P,3,PS(18:0/18:1(9Z)),7,Lipids:_Glycerophospholipids,-1.954215943,-4.671365612,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4447,180.0785508,7.996515814,C10H12O3,7,Coniferyl_alcohol,7,Biosynthesis_of_Secondary_Metabolites,-0.495536322,31.04865411,pos,36,14456,9886,12537,7682,11259,16462,9686,10247,18440,16430,13930,10277 p4467,162.0640093,8.837083064,C5H10N2O4,1,Gly-Ser,7,Peptide(di-),-0.313039344,-10.45110968,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4475,209.1051181,4.470293504,C11H15NO3,3,Tyr-OEt,7,None_identified,-0.343875927,-15.28977704,pos,36,6987,15699,9544,6908,6943,11432,14694,9413,13355,13542,12410,10455 p4481,261.0958167,6.75396268,C9H15N3O6,4,Asp-Gln,7,Peptide(di-),-1.046756047,-47.69736683,pos,36,0,27154,26732,19389,31821,37965,24942,29152,26224,22368,25243,27181 p4485,264.1721569,3.949288366,C16H24O3,1,Dehydrojuvabione,7,None_identified,-1.487977411,-9.451431354,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4491,182.109511,4.182207629,C14H14,1,"1,2-Dihydrostilbene",7,None_identified,-0.214184522,-8.550564935,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4521,252.1721503,3.883544146,C15H24O3,7,[PR]_9-Hydroxy-helminthosporol,7,Lipids:_Prenols,-1.545515555,-2.998700411,pos,36,29708,19258,17785,16540,17601,15493,16480,15639,15192,16858,16945,16000 p4524,230.1163072,6.758838115,C23H32N4O6,1,Phe-Thr-Pro-Pro,7,Peptide(tetra-),0.943778077,-47.95442396,pos,36,19974,30978,32075,31194,36906,32698,34458,36848,29401,34934,31120,30593 p4525,96.05748154,4.516646682,C6H8O,3,Cyclohex-2-enone,7,None_identified,-0.296267876,-30.58417734,pos,35,8625,5397,4995,0,6318,4997,4827,5926,4485,3740,4369,3698 p4526,348.110233,9.025735449,C20H16N2O4,1,Camptothecin,7,None_identified,-2.232114983,35.31264863,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4528,922.508141,3.236768595,C87H152N4O37,1,Ganglioside_GT3_(d18:1/24:1(15Z)),7,Lipids:_Gangliosides,1.48076705,-23.58004232,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4531,192.1241535,15.10325433,C17H32N6O4,2,Ile-Arg-Pro,7,Peptide(tri-),-0.502212126,49.92075869,pos,33,0,0,0,0,0,0,0,0,0,0,0,0 p454,237.0855264,7.972574193,C9H19NO2S2,1,8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic_acid,7,Amino_Acid_Metabolism,-0.816475353,31.76288926,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4546,386.1549563,7.257634063,C14H22N6O7,1,His-Gly-Ser-Ser,7,Peptide(tetra-),-0.113099263,-14.72711099,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4551,130.062906,3.866700865,C6H10O3,17,Ethyl_3-oxobutanoate,7,None_identified,-0.72234238,-38.06782964,pos,36,53972,13685,9748,14988,17439,14600,14876,13736,13742,14791,16181,12403 p4552,212.1774827,3.944438738,C13H24O2,6,[FA_methyl(12:1)]_2-methyl-2-dodecenoic_acid,7,Lipids:_Fatty_Acyls,-0.694038844,-10.46103658,pos,36,40911,19710,19027,14488,12235,14400,14523,14296,15289,15032,13199,12517 p4553,280.1056363,8.615289653,C13H16N2O5,2,Phe-Asp,7,Peptide(di-),-1.01297717,9.766123851,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4554,194.130662,4.234908881,C12H18O2,1,4-Hexyloxyphenol,7,None_identified,-0.092620718,-3.99620485,pos,36,21779,12601,12515,7537,11509,5409,4609,7402,6048,12785,5202,5274 p4559,334.1503841,6.623379945,C16H31O2Br,3,[FA_(16:0)]_3-bromohexadecanoic_acid,7,Lipids:_Fatty_Acyls,-1.065050671,42.7690929,pos,35,0,16226,21738,21213,17195,19853,19892,17115,24313,21258,21282,19917 p4565,258.1828441,3.619217958,C14H26O4,6,[FA_(14:0/2:0)]_Tetradecanedioic_acid,7,Lipids:_Fatty_Acyls,-1.029734494,-26.96585079,pos,36,11048,16456,12568,12878,13422,11746,13023,11042,12235,11765,10909,11401 p4567,326.0704818,3.854511007,C18H15O4P,1,Triphenyl_phosphate,7,None_identified,-0.975742072,-9.907094113,pos,36,0,26389,27177,37707,39529,37864,34359,37995,33366,32764,31106,33207 p4575,268.2398575,3.768712016,C17H32O2,18,omega-Cyclohexylundecanoic_acid,7,Lipids:_Fatty_Acyls,-1.388780065,-6.476583093,pos,34,20146,20240,15683,4983,4843,5319,5090,5825,10203,5765,8037,5834 p4577,318.1215526,4.663871817,C32H36N4O10,2,agrobactin,7,None_identified,-0.054666388,14.23434956,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4592,446.3393112,3.574313693,C28H46O4,22,3-Dehydroteasterone,7,Biosynthesis_of_Secondary_Metabolites,-0.669388112,-11.90959562,pos,35,0,39730,18412,17726,13041,15397,14831,18864,12650,13674,11582,12691 p4593,401.1683447,4.441394152,C37H50N6O14,1,antibiotic_A_201A,7,None_identified,-2.256562745,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4597,178.0629283,8.171447657,C10H10O3,11,Coniferyl_aldehyde,7,Biosynthesis_of_Secondary_Metabolites,-0.346710476,34.46579294,pos,36,8772,7775,0,0,0,0,0,0,0,0,0,0 p4598,180.0785718,4.636208218,C10H12O3,7,Coniferyl_alcohol,7,Biosynthesis_of_Secondary_Metabolites,-0.378597434,-18.92704164,pos,35,19774,11403,10775,7602,6822,10706,10775,6331,6638,11782,11733,13712 p4600,275.1730051,4.612296313,C13H25NO5,2,[FA_hydroxy(10:0)]_N-(3S-hydroxydecanoyl)-L-serine,7,Lipids:_Fatty_Acyls,-0.962531546,-11.99649868,pos,36,11728,6026,4080,0,0,0,0,0,0,0,0,0 p4612,177.1001197,8.447007989,C7H15NO4,1,validamine,7,None_identified,0.05498507,-27.612794,pos,36,24293,14603,17367,16766,0,11298,21687,0,10546,20419,15669,11072 p4616,215.1157115,4.641073812,C10H17NO4,3,"2-Amino-9,10-epoxy-8-oxodecanoic_acid",7,Lipids:_Fatty_Acyls,-0.225625003,-30.55947986,pos,36,26637,17907,13752,17000,17544,16793,17560,16793,15737,16635,13600,14563 p4631,236.1410227,4.47511776,C14H20O3,2,4-Heptyloxybenzoic_acid,7,None_identified,-0.962543249,-3.109086362,pos,36,11209,6152,5536,0,6108,3835,4317,5573,5634,4724,3327,0 p4644,362.1642712,3.720621668,C36H52O15,1,Hellebrin,7,None_identified,-2.882089374,0,pos,36,0,23973,18895,17901,22367,15424,16322,20066,18366,17247,17051,15878 p4652,240.2086436,3.828557149,C15H28O2,5,"[FA_dimethyl(13:0)]_2,5-dimethyl-2E-tridecenoic_acid",7,Lipids:_Fatty_Acyls,-1.192237454,-8.26741088,pos,36,24977,17296,18932,11445,13906,12537,11301,9214,6966,10172,8808,10701 p4657,186.0891797,4.510533454,C9H14O4,2,"7,8-diketopelargonate",7,None_identified,-0.162802083,-21.20153413,pos,36,25194,28586,25964,20671,26618,23802,23784,25666,23446,24505,23848,26660 p4671,152.0836895,4.376176958,C9H12O2,4,3-Isopropylcatechol,7,None_identified,-0.266222725,-25.73133971,pos,36,55254,20548,17712,17932,18067,20129,18555,19492,16708,15482,17325,14633 p4681,231.1104602,6.73872641,C10H17NO5,3,Suberylglycine,7,None_identified,-0.907578486,-1.555819767,pos,36,23786,33887,37021,23175,39266,30700,25360,31385,31595,30419,23944,33591 p4697,418.1258873,4.435234045,C21H22O9,17,Barbaloin,7,None_identified,-1.178366861,9.813102087,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4701,202.0840797,3.908683208,C9H14O5,1,Diethyl_2-methyl-3-oxosuccinate,7,None_identified,-0.2487172,-18.32383945,pos,36,0,10648,5916,5812,5840,6902,6841,8079,4861,6965,5783,5127 p4707,241.1675128,4.317947934,C13H23NO3,1,Valeroidine,7,None_identified,-1.149520535,-36.40283859,pos,36,44977,12358,11060,6208,8902,5731,6391,5581,5977,11120,9199,6590 p4711,204.0997176,3.863210327,C9H16O5,2,"Diethyl_(2R,3R)-2-methyl-3-hydroxysuccinate",7,None_identified,-0.305975705,-29.60209449,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4738,132.0573724,4.067685447,C9H8O,5,Cinnamaldehyde,7,Biosynthesis_of_Secondary_Metabolites,-1.117808838,-30.72573662,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4740,242.1880045,3.637427265,C14H26O3,11,[FA_oxo(14:0)]_3-oxo-tetradecanoic_acid,7,Lipids:_Fatty_Acyls,-0.765784269,-13.39779513,pos,35,9229,12130,6116,0,7056,5110,11318,9733,10254,5400,4265,6303 p4748,188.0948992,4.46717719,C11H12N2O,1,Peganine,7,None_identified,-0.322988707,-47.53705608,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4770,168.0785936,6.698073908,C9H12O3,3,"1,3,5-trimethoxybenzene",7,Biosynthesis_of_Secondary_Metabolites,-0.27618018,21.07680473,pos,35,23401,22591,22578,22777,25615,22427,22450,19260,27464,18844,21191,19385 p4786,329.2564272,3.601315552,C18H35NO4,2,4-8dimethylnonanoylcarnitine,7,Lipid_Metabolism,-0.585495347,-25.66309226,pos,35,8716,5304,10581,5937,12251,5200,4910,4577,5343,4448,0,5561 p4807,282.0534454,6.580057344,C16H10O5,2,"[Fv_Methyl,hydrox]_4,5-Methylenedioxy-6-hydroxyaurone",7,Lipids:_Polyketides,2.217267829,14.8308018,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4837,140.1200437,4.245767817,C9H16O,6,[FA_(9:1)]_3-nonenal,7,Lipids:_Fatty_Acyls,-0.54476345,-7.641900282,pos,36,19655,5696,10099,0,0,0,0,0,6247,0,0,0 p4847,140.047298,4.493003044,C7H8O3,8,"2,3,5-Trihydroxytoluene",7,None_identified,-0.371633608,-40.22402924,pos,36,0,6545,5606,4489,4320,6218,6205,6345,4773,6564,4249,5795 p4860,229.2404231,4.486705398,C14H31NO,1,[SP_(14:0)]_1-deoxy-tetradecasphinganine,7,Lipids:_Sphingolipids,-0.597405381,10.84772354,pos,36,0,11039,4124,0,0,6679,5161,6274,5015,5046,5903,4984 p4879,243.158126,15.78538462,C11H21N3O3,1,Lys-Pro,7,Peptide(di-),-0.674486011,36.10446474,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4889,117.0901514,11.46851845,C4H11N3O,1,N-carbamoyldiaminopropane,7,None_identified,-0.500776102,12.15405142,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p490,564.1474408,6.808144611,C26H28O14,6,[Fv]_Leptosidin_6-xylosyl-(1->4)-arabinoside,7,Lipids:_Polyketides,-0.831629133,41.24684142,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p4904,171.100706,14.25710345,C14H26N6O4,1,Ala-Pro-Arg,7,Peptide(tri-),-0.403544291,40.72647505,pos,33,0,0,0,0,0,0,0,0,0,0,0,0 p529,594.1579903,7.123744291,C27H30O15,17,[Fv]_Safflor_yellow_A,7,Lipids:_Polyketides,-0.807280194,43.84975321,pos,36,9210,0,0,0,0,0,0,0,0,0,0,0 p726,144.0422237,8.250178141,C6H8O4,13,"2,3-Dimethylmaleate",7,Metabolism_of_Cofactors_and_Vitamins,-0.252340313,-6.360206081,pos,35,8710,14879,6782,25782,36233,39591,26185,39452,40451,29004,41388,35278 p744,383.1432688,6.707224154,C15H29NO6S2,1,7-methylthioheptyldesulfoglucosinolate,7,None_identified,-0.942765709,33.11054048,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p803,383.1432218,4.570583227,C15H29NO6S2,1,7-methylthioheptyldesulfoglucosinolate,7,None_identified,-1.065496005,1.841280152,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p835,469.12343,4.623073592,C20H23NO12,1,Kalbreclasine,7,None_identified,2.984236596,0,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p869,190.0265006,9.408206585,C10H6O4,2,"3,5-Dihydroxy-1,4-naphthoquinone",7,None_identified,-0.575836547,27.54595513,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p887,246.050217,8.91301089,C6H15O8P,3,Glycerophosphoglycerol,7,None_identified,-0.987507119,17.38074132,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p903,331.1264488,8.741508197,C14H21NO8,1,5'-O-beta-D-Glucosylpyridoxine,7,None_identified,-0.818959319,20.77973224,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p906,580.142675,7.394053399,C26H28O15,2,Carlinoside,7,None_identified,-0.267111785,0,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 n1032,198.0528511,7.865027183,C9H10O5,5,"3-(3,4-Dihydroxyphenyl)lactate",6,Amino_Acid_Metabolism,0.106294002,7.196239534,neg,36,0,2895,0,3576,3598,3392,4589,4286,4206,4699,4416,3428 n1107,368.3654441,3.369679778,C24H48O2,5,Tetracosanoic_acid,6,Lipid_Metabolism,0.038383485,-0.387187852,neg,35,10950,18865,12415,0,0,0,0,0,0,0,0,0 n1108,340.3341034,3.388949765,C22H44O2,4,Docosanoic_acid,6,Lipid_Metabolism,-0.078093308,-1.709937323,neg,35,12747,12517,8579,0,0,0,0,0,0,0,0,0 n1133,102.0316421,8.080313411,C4H6O3,8,2-Oxobutanoate,6,Amino_Acid_Metabolism,-0.567466405,10.03193837,neg,36,84781,50298,41698,205462,167614,149969,211358,172711,164909,130289,130171,112759 n1170,226.0478244,9.52197429,C10H10O6,3,Chorismate,6,Metabolism_of_Cofactors_and_Vitamins,0.373538191,3.990319025,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1173,152.0684456,9.655565005,C5H12O5,4,Xylitol,6,Carbohydrate_Metabolism,-0.226130425,16.19549576,neg,36,0,0,0,6860,8992,8272,8190,8023,8454,4863,3193,3664 n1200,172.1464101,3.853521212,C10H20O2,9,Decanoic_acid,6,Lipid_Metabolism,0.465061062,-22.93025989,neg,36,673211,199565,183284,287961,264570,265006,279118,260745,272853,275986,267509,265803 n1282,120.0574711,3.91941126,C8H8O,8,Phenylacetaldehyde,6,Amino_Acid_Metabolism,-0.407215891,-40.00994654,neg,36,0,3438,0,0,2799,4221,3840,3025,3453,3389,4355,4234 n1367,120.0422106,10.23245745,C4H8O4,9,D-Erythrose,6,Carbohydrate_Metabolism,-0.411735759,17.63128513,neg,35,36050,17936,18281,56899,54916,55316,76158,68473,70241,71815,79693,75491 n1389,119.0218888,9.632507367,C3H5NO4,5,beta-Nitropropanoate,6,Amino_Acid_Metabolism,0.242214455,7.659469256,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1433,161.0324691,10.79589917,C5H7NO5,2,N-Formyl-L-aspartate,6,Amino_Acid_Metabolism,0.304682579,1.879863291,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n1434,344.1320036,10.71078625,C12H24O11,4,Melibiitol,6,Carbohydrate_Metabolism,0.388287885,26.34772652,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n1467,114.031719,7.636091574,C5H6O3,6,"2-Hydroxy-2,4-pentadienoate",6,Amino_Acid_Metabolism,0.2541195,-0.511509384,neg,35,55767,52416,40457,41832,39118,38443,50827,47916,48792,48018,36008,37258 n149,301.0563723,9.66138754,C8H16NO9P,9,N-Acetyl-D-glucosamine_6-phosphate,6,Amino_Acid_Metabolism,0.3399122,-12.3952283,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n167,146.0579849,6.722018945,C6H10O4,16,(S)-2-Aceto-2-hydroxybutanoate,6,Amino_Acid_Metabolism,0.512969465,-9.591178632,neg,36,85426,24467,19942,20319,18386,15835,18434,16649,16129,19906,17144,16269 n1752,113.9953245,9.566147997,C4H2O4,1,Acetylenedicarboxylate,6,Carbohydrate_Metabolism,0.12697218,-6.583678615,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n180,192.0270963,7.808848485,C6H8O7,12,5-Dehydro-4-deoxy-D-glucarate,6,Carbohydrate_Metabolism,0.44921542,-31.76850171,neg,36,0,4031,4554,28691,23305,24269,34832,40567,26291,23817,23915,18227 n1802,150.0528112,10.7065659,C5H10O5,37,D-Xylulose,6,Carbohydrate_Metabolism,-0.125605722,21.50298645,neg,36,3540,4615,3362,8416,8242,4897,10333,10325,10473,8997,12255,10466 n1822,187.0845465,4.652215357,C8H13NO4,6,6-Acetamido-2-oxohexanoate,6,Amino_Acid_Metabolism,0.462190264,-39.73111197,neg,36,0,13711,13320,14655,13367,15557,12560,13803,15783,16281,11741,13366 n1847,139.0394208,7.593078602,C3H10NO3P,2,N-Monomethyl-2-aminoethylphosphonate,6,Amino_Acid_Metabolism,-2.943284755,-9.562806248,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n1922,152.0473994,6.675292321,C8H8O3,25,"3,4-Dihydroxyphenylacetaldehyde",6,Amino_Acid_Metabolism,0.390797083,11.11792053,neg,36,117783,43432,37885,59732,57776,56883,64553,59547,55775,62017,57131,57664 n1925,158.0579542,6.686795444,C7H10O4,5,2-Isopropylmaleate,6,Amino_Acid_Metabolism,0.27966024,-21.24543356,neg,36,58751,54960,50448,55919,51385,58344,51155,52649,56730,49920,49255,55955 n1992,132.0058643,11.12466096,C4H4O5,3,Oxaloacetate,6,Carbohydrate_Metabolism,-0.043366632,13.43812559,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2078,416.3654755,3.632254233,C28H48O2,9,gamma-Tocopherol,6,Lipid_Metabolism,0.109199808,-10.1244501,neg,18,0,0,0,0,0,0,0,0,0,0,0,0 n21,88.01591816,11.36049527,C3H4O3,3,3-Oxopropanoate,6,Carbohydrate_Metabolism,-1.497889897,28.43442664,neg,36,36045,26245,25036,58974,55274,57812,70135,63765,59040,57661,58523,61929 n2171,169.0500319,7.274149452,C4H12NO4P,1,Phosphodimethylethanolamine,6,Lipid_Metabolism,-2.177162911,-1.327245184,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n2357,146.0579433,9.179726314,C6H10O4,16,(S)-2-Aceto-2-hydroxybutanoate,6,Amino_Acid_Metabolism,0.22831757,19.74989736,neg,36,37292,36395,29764,28280,32039,30714,33804,32722,32598,30693,31356,30566 n2772,127.0381847,6.517833571,C4H5N3O2,2,5-Amino-4-imidazole_carboxylate,6,Nucleotide_Metabolism,0.036780281,-26.75563565,neg,36,30774,38491,36715,35351,36870,34474,39950,33059,34032,36331,37934,36107 n2924,132.0058904,9.949486044,C4H4O5,3,Oxaloacetate,6,Carbohydrate_Metabolism,0.154414103,3.213944845,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n2945,122.0731604,4.442163974,C8H10O,12,Phenylethyl_alcohol,6,Amino_Acid_Metabolism,0.003520979,-26.54283406,neg,36,3634,8841,7819,5418,8565,8144,7887,7987,7420,4507,7438,5081 n3067,110.0479688,9.345923297,C5H6N2O,2,Imidazole-4-acetaldehyde,6,Amino_Acid_Metabolism,-0.374795582,29.3620144,neg,36,14155,13142,12124,10332,11852,9607,11705,11611,11105,10451,8834,8856 n3327,195.0531505,7.418991159,C9H9NO4,9,Dopaquinone,6,Amino_Acid_Metabolism,-0.048448587,-4.420927174,neg,34,0,0,0,0,0,0,0,0,0,0,0,0 n409,231.0742957,10.12971803,C9H13NO6,2,N-Succinyl-L-glutamate_5-semialdehyde,6,Amino_Acid_Metabolism,0.024571228,17.70377556,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n528,190.0841914,8.469109093,C8H14O5,2,(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate,6,Carbohydrate_Metabolism,0.322824062,23.12857721,neg,36,26908,8705,8693,7724,8753,9535,9693,8881,8751,12751,8546,9354 n539,166.0629474,8.496339063,C9H10O3,17,3-(3-Hydroxy-phenyl)-propanoic_acid,6,Amino_Acid_Metabolism,-0.316779806,24.21025274,neg,36,12662,9379,4307,7093,8014,4472,5037,3804,5048,5097,3959,9741 n63,175.0242809,9.908803634,C6H7O6,1,Monodehydroascorbate,6,Carbohydrate_Metabolism,0.062459949,-6.226667153,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n654,203.0795503,6.764364905,C8H13NO5,2,N2-Acetyl-L-aminoadipate,6,Amino_Acid_Metabolism,0.887627882,-28.6990857,neg,36,11798,3011,3378,0,3187,3124,4353,2899,2747,0,3022,2925 n658,180.0634781,6.827516659,C6H12O6,57,D-Mannose,6,Carbohydrate_Metabolism,0.489264592,-33.57115936,neg,36,0,0,0,11205,12312,11481,13195,13271,14008,12251,12428,10549 n667,187.0845394,6.715073484,C8H13NO4,6,6-Acetamido-2-oxohexanoate,6,Amino_Acid_Metabolism,0.424167726,3.194026621,neg,36,9264,15278,15269,17068,14599,15847,18443,13666,15716,16921,13590,17547 n697,160.0371846,11.52420903,C6H8O5,5,2-Oxoadipate,6,Amino_Acid_Metabolism,0.029011209,28.28189779,neg,35,10569,9278,4372,9501,8992,9356,9140,10838,9140,11460,9447,10147 n755,172.0484136,8.728376655,C6H8N2O4,2,Hydantoin-5-propionate,6,Amino_Acid_Metabolism,0.021014492,3.196391095,neg,35,0,0,0,0,0,0,0,0,0,0,0,0 n799,130.0266467,9.399027926,C5H6O4,7,"2,5-Dioxopentanoate",6,Carbohydrate_Metabolism,0.281990748,24.08294252,neg,36,52122,44416,31498,52215,49520,47751,57725,53906,50961,41982,40213,37255 n859,114.0317503,10.0518949,C5H6O3,6,"2-Hydroxy-2,4-pentadienoate",6,Amino_Acid_Metabolism,0.529092211,23.64473587,neg,36,64886,46373,38158,41093,36800,37583,49421,46871,46764,35918,37876,40587 n980,210.037572,9.699210426,C6H10O8,6,D-Glucarate,6,Carbohydrate_Metabolism,0.009609795,-31.9776007,neg,36,0,0,0,0,0,0,0,0,0,0,0,0 n981,113.9953112,9.714507423,C4H2O4,1,Acetylenedicarboxylate,6,Carbohydrate_Metabolism,0.010582111,-4.955938507,neg,35,0,0,0,0,0,0,3601,3964,4139,0,0,4265 p105,136.0523703,4.60428583,C8H8O2,16,Phenylacetic_acid,6,Amino_Acid_Metabolism,-0.438808149,-45.21634672,pos,35,19976,9055,5139,0,5780,5091,4831,5164,4427,3521,3699,4205 p1068,220.0845863,8.289449792,C11H12N2O3,3,5-Hydroxy-L-tryptophan,6,Amino_Acid_Metabolism,-0.925459179,8.466680457,pos,36,0,0,0,0,0,0,0,7673,0,0,0,0 p1104,111.9924913,8.148683213,CH5O4P,2,Hydroxymethylphosphonate,6,Amino_Acid_Metabolism,-0.524132659,-16.7076101,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p112,195.0895879,4.597619799,C10H13NO3,6,L-Tyrosine_methyl_ester,6,Amino_Acid_Metabolism,0.245669783,-18.36308377,pos,36,19993,11802,11136,14563,15599,15243,14708,16410,12690,14798,12090,11138 p1153,182.0790301,10.10086595,C6H14O6,6,D-Sorbitol,6,Carbohydrate_Metabolism,-0.054336408,19.51745719,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p1210,116.0472961,8.868719661,C5H8O3,9,3-Methyl-2-oxobutanoic_acid,6,Amino_Acid_Metabolism,-0.464434759,21.89259172,pos,36,9305,7637,6255,11594,17810,11739,19466,12318,17328,8380,11267,17667 p1251,150.0528025,7.034256676,C5H10O5,37,D-Xylulose,6,Carbohydrate_Metabolism,-0.18315276,-19.47722224,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1395,72.05748094,7.77374493,C4H8O,4,Butanal,6,Carbohydrate_Metabolism,-0.542096357,26.2693216,pos,36,6864,0,5468,8068,0,6439,4486,7750,4941,4911,0,0 p1410,177.0636915,8.572774487,C6H11NO5,1,4-Hydroxy-4-methylglutamate,6,Carbohydrate_Metabolism,-0.160883364,-40.78718595,pos,36,0,4812,5475,9600,8421,10380,9186,10140,7091,7743,7984,7962 p1469,154.0265368,8.469861936,C7H6O4,10,"2,5-Dihydroxybenzoate",6,Amino_Acid_Metabolism,-0.475365082,13.33113148,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p158,136.0523439,7.072678789,C8H8O2,16,Phenylacetic_acid,6,Amino_Acid_Metabolism,-0.63289523,5.464734455,pos,36,12557,7238,11786,5940,0,11772,5757,7903,7988,6052,5932,5774 p163,117.0577867,7.046546302,C8H7N,2,Indole,6,Amino_Acid_Metabolism,-0.540583558,16.87715697,pos,36,17018,5351,6690,8755,8482,5324,6633,7606,5846,4948,5461,5767 p1685,150.0680571,4.618371321,C9H10O2,10,Phenylpropanoate,6,Amino_Acid_Metabolism,-0.152915723,-34.00773333,pos,35,19530,10322,11996,5215,8344,4912,7066,6758,5210,5514,6479,4999 p1837,150.0680698,6.715687436,C9H10O2,10,Phenylpropanoate,6,Amino_Acid_Metabolism,-0.068012112,7.843020054,pos,36,0,5952,8962,8358,0,6066,4596,0,4272,6991,4603,6659 p1872,136.052397,9.075281528,C8H8O2,16,Phenylacetic_acid,6,Amino_Acid_Metabolism,-0.24288837,26.32541863,pos,36,7623,7105,6230,0,0,0,0,0,0,0,7603,0 p1892,179.079267,6.797716773,C6H13NO5,10,D-Galactosamine,6,Carbohydrate_Metabolism,-0.574906066,-41.8402491,pos,35,16224,18211,5636,17089,21024,17671,17599,16103,21660,17098,15944,16055 p1893,151.0632979,6.763175654,C8H9NO2,17,(Z)-4-Hydroxyphenylacetaldehyde-oxime,6,Amino_Acid_Metabolism,-0.212722227,14.12762094,pos,36,23374,22093,17632,23419,23124,15687,17781,17983,19207,15064,19788,16240 p1907,187.120848,6.711465699,C9H17NO3,3,8-Amino-7-oxononanoate,6,Metabolism_of_Cofactors_and_Vitamins,0.042875759,11.31389768,pos,36,78450,34923,34821,39594,33641,31187,32701,37085,33390,38573,32379,28924 p1908,418.0896495,6.782226452,C14H19N4O9P,1,5'-Butyrylphosphoinosine,6,Nucleotide_Metabolism,1.625187737,0,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p1947,198.052882,8.012211963,C9H10O5,5,"3-(3,4-Dihydroxyphenyl)lactate",6,Amino_Acid_Metabolism,0.262500738,8.901049784,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p1961,130.0630009,8.4321501,C6H10O3,17,(S)-3-Methyl-2-oxopentanoic_acid,6,Amino_Acid_Metabolism,0.006875729,24.32866313,pos,36,23858,18518,16494,25392,26636,21185,23371,23312,21928,18140,20454,22380 p1983,128.0949084,6.626955734,C6H12N2O,3,"L-Lysine_1,6-lactam",6,Amino_Acid_Metabolism,-0.40274551,-18.45122843,pos,36,108502,44767,54400,54377,52869,45961,50788,51047,50189,57309,46597,51631 p2005,169.050008,7.284699168,C4H12NO4P,1,Phosphodimethylethanolamine,6,Lipid_Metabolism,-2.318782535,-1.180502858,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2084,151.0632999,4.60762435,C8H9NO2,17,(Z)-4-Hydroxyphenylacetaldehyde-oxime,6,Amino_Acid_Metabolism,-0.199489618,-26.04542804,pos,36,25852,16204,12522,19223,16793,14784,16724,14547,12927,10872,16067,12728 p2135,219.0742584,9.262916209,C8H13NO6,4,O-Succinyl-L-homoserine,6,Amino_Acid_Metabolism,-0.144221515,0.268554283,pos,36,0,9802,18095,16614,22136,26860,21663,21321,17204,10130,10249,23181 p2196,191.0581467,7.149860093,C10H9NO3,5,5-Hydroxyindoleacetate,6,Amino_Acid_Metabolism,-0.488469736,1.590419563,pos,36,9787,0,0,6246,0,0,0,0,7031,4685,0,6964 p2211,162.0349661,7.337144985,C6H10O3S,3,"1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one",6,Amino_Acid_Metabolism,-0.641436005,12.03481685,pos,36,0,7661,11935,15018,10569,13606,13819,9947,15012,15916,13728,15048 p2301,262.0451302,9.122773342,C6H15O9P,3,Sorbitol_6-phosphate,6,Carbohydrate_Metabolism,-0.915054824,-8.140832876,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2341,142.0379123,9.053468688,C5H6N2O3,3,4-Imidazolone-5-acetate,6,Amino_Acid_Metabolism,0.509238031,2.497224322,pos,35,6243,15726,9060,11087,21691,22922,10962,27848,22840,21881,21407,21119 p2376,102.0315879,7.790191811,C4H6O3,8,2-Oxobutanoate,6,Amino_Acid_Metabolism,-1.099048796,6.681356177,pos,36,0,0,0,7314,0,6344,9391,0,8226,6422,7389,7855 p2399,150.0680945,8.029013658,C9H10O2,10,Phenylpropanoate,6,Amino_Acid_Metabolism,0.096940049,22.91737208,pos,35,13721,13968,12957,8291,0,7302,7305,0,6637,8161,7478,11113 p2516,284.2135782,3.821407072,C20H28O,15,[PR]_Retinal,6,Metabolism_of_Cofactors_and_Vitamins,-1.554608049,-11.84907118,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2525,187.0844221,4.688196098,C8H13NO4,6,6-Acetamido-2-oxohexanoate,6,Amino_Acid_Metabolism,-0.202409243,-38.65871037,pos,36,21975,23330,23736,22813,24310,25196,26285,26472,22626,18270,23056,21793 p2533,187.1208133,4.626667005,C9H17NO3,3,8-Amino-7-oxononanoate,6,Metabolism_of_Cofactors_and_Vitamins,-0.142668492,-28.64849211,pos,36,88526,27198,24699,24460,26704,24727,27303,28141,25711,24896,25930,23847 p2544,159.0895146,4.715862542,C7H13NO3,10,5-Acetamidopentanoate,6,Amino_Acid_Metabolism,-0.159805365,-48.03876238,pos,36,62573,36073,33103,38515,40504,35823,35701,36327,33657,33605,34925,29112 p2569,139.0394888,7.630839331,C3H10NO3P,2,N-Monomethyl-2-aminoethylphosphonate,6,Amino_Acid_Metabolism,-2.454059322,-9.020641589,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2672,117.0577832,4.575623307,C8H7N,2,Indole,6,Amino_Acid_Metabolism,-0.570824494,-28.01074803,pos,35,0,3868,4317,14028,5011,4109,13431,4372,4618,4446,4340,4163 p2813,127.0632824,6.920692847,C6H9NO2,7,"2,3,4,5-Tetrahydropyridine-2-carboxylate",6,Amino_Acid_Metabolism,-0.374494152,-14.44596627,pos,36,52167,71868,67832,99245,100782,118085,112798,108011,107937,86896,94409,104099 p2814,226.0951534,6.934842374,C10H14N2O4,2,Porphobilinogen,6,Metabolism_of_Cofactors_and_Vitamins,-0.913731476,-32.29607405,pos,36,0,5329,10672,8211,8052,6478,7897,11225,7510,7522,11155,6286 p2896,125.0588929,8.443877477,C5H7N3O,4,5-Methylcytosine,6,Nucleotide_Metabolism,-0.137054593,11.93801556,pos,36,8621,15994,16689,19421,24301,10120,19080,25910,13563,17474,17612,19331 p290,72.0209152,10.33357383,C3H4O2,4,Methylglyoxal,6,Amino_Acid_Metabolism,-2.982398272,40.03920837,pos,36,0,0,0,5861,5495,0,4848,6208,6618,0,0,0 p2904,172.0483978,8.648473587,C6H8N2O4,2,Hydantoin-5-propionate,6,Amino_Acid_Metabolism,-0.070644675,2.302024567,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p2979,188.0321233,9.481545412,C7H8O6,6,"(Z)-But-2-ene-1,2,3-tricarboxylate",6,Carbohydrate_Metabolism,0.176921902,-28.77242327,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p2982,181.0739024,6.825578278,C9H11NO3,11,3-Amino-3-(4-hydroxyphenyl)propanoate,6,Amino_Acid_Metabolism,0.068636135,-20.57794787,pos,36,15811,7073,7180,6759,0,6204,5533,0,11772,7134,6257,6341 p3014,164.0684792,7.827970155,C6H12O5,25,L-Rhamnulose,6,Carbohydrate_Metabolism,0.055776396,8.06078081,pos,36,0,5984,4993,7009,8200,6884,7552,9448,8625,7642,11754,9929 p3129,152.068336,10.40115766,C5H12O5,4,Xylitol,6,Carbohydrate_Metabolism,-0.947035743,22.20290617,pos,32,0,0,0,0,0,0,0,0,0,0,0,0 p3365,83.07345708,12.03634742,C5H9N,4,Piperideine,6,Amino_Acid_Metabolism,-0.516626999,42.86221323,pos,36,17123,12814,11320,6937,7763,8900,7435,8088,6473,7975,6713,6518 p3401,214.1317277,7.798096978,C10H18N2O3,2,Dethiobiotin,6,Metabolism_of_Cofactors_and_Vitamins,-0.05747947,20.71989519,pos,36,23009,12583,8343,8157,8730,13718,8610,9201,8540,13150,8365,8028 p3432,189.0636982,6.965649654,C7H11NO5,4,L-2-Amino-6-oxoheptanedioate,6,Amino_Acid_Metabolism,-0.115511749,-31.85909336,pos,36,0,4746,0,0,0,5782,0,0,5400,0,4604,0 p3904,244.0344687,8.738525894,C6H13O8P,4,L-Fucose_1-phosphate,6,Carbohydrate_Metabolism,-1.398553104,-22.09754347,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4050,188.0321468,8.293332988,C7H8O6,6,"(Z)-But-2-ene-1,2,3-tricarboxylate",6,Carbohydrate_Metabolism,0.30208148,-47.22206148,pos,35,0,0,0,0,0,0,0,0,0,0,0,0 p4118,218.1264821,6.759590975,C9H18N2O4,5,N2-(D-1-Carboxyethyl)-L-lysine,6,Amino_Acid_Metabolism,-0.815709744,-37.74714068,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p466,121.0891147,7.933076631,C8H11N,6,Phenethylamine,6,Amino_Acid_Metabolism,-0.291732149,8.874706361,pos,34,9699,8005,4775,0,0,0,0,0,0,0,0,0 p56,72.02092594,7.921711032,C3H4O2,4,Methylglyoxal,6,Amino_Acid_Metabolism,-2.833332704,21.78340455,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p60,90.03148663,7.958515086,C3H6O3,6,Glyceraldehyde,6,Lipid_Metabolism,-2.369992687,5.608771037,pos,27,0,0,0,0,0,0,0,0,0,0,0,0 p69,162.0527558,8.508938843,C6H10O5,25,2-Dehydro-3-deoxy-L-rhamnonate,6,Carbohydrate_Metabolism,-0.396096581,8.415204604,pos,35,0,0,0,7664,8981,9169,8868,16932,7171,0,9126,6679 p783,194.0792791,8.592701535,C7H14O6,18,1-O-Methyl-myo-inositol,6,Carbohydrate_Metabolism,1.231952193,-7.159876321,pos,34,0,0,0,0,0,0,0,0,0,0,0,0 p81,224.0794388,8.439495341,C10H12N2O4,4,3-Hydroxy-L-kynurenine,6,Amino_Acid_Metabolism,-1.210116039,10.94705129,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p82,174.0640466,8.380463959,C6H10N2O4,4,N-Formimino-L-glutamate,6,Amino_Acid_Metabolism,-0.077250657,-6.565729679,pos,36,4995,0,0,0,0,0,0,0,0,0,0,0 p829,69.05777443,7.121660403,C4H7N,2,1-Pyrroline,6,Amino_Acid_Metabolism,-1.094338344,43.83332294,pos,35,8592,6241,6766,6645,8218,7843,8892,8374,8296,6970,6534,7305 p870,226.0475605,9.406511649,C10H10O6,3,Chorismate,6,Metabolism_of_Cofactors_and_Vitamins,-0.794015406,2.811823562,pos,36,0,0,0,0,0,0,0,0,0,0,0,0 p873,138.0316451,9.408109387,C7H6O3,7,4-Hydroxybenzoate,6,Metabolism_of_Cofactors_and_Vitamins,-0.397857601,21.81216791,pos,36,0,5386,0,0,0,0,0,0,0,0,0,0 p88,114.0316541,8.337541172,C5H6O3,6,"2-Hydroxy-2,4-pentadienoate",6,Amino_Acid_Metabolism,-0.31481703,7.944671685,pos,36,0,5382,7234,6734,7806,6495,6396,0,5247,6492,7327,0 p902,84.02103681,10.24543378,C4H4O2,2,3-Butynoate,6,Carbohydrate_Metabolism,-1.109105824,19.88603605,pos,36,0,0,0,7551,6751,6689,7665,6883,7693,4867,5673,7696 p920,86.03674857,8.970442418,C4H6O2,7,Diacetyl,6,Carbohydrate_Metabolism,-0.365299821,31.89144746,pos,36,5818,6639,5949,8209,9643,12493,12102,12117,16529,12377,18073,9411 p932,192.0633819,8.430226282,C7H12O6,6,Quinate,6,Amino_Acid_Metabolism,-0.042284133,-37.1695714,pos,36,0,0,0,0,0,0,0,0,0,0,0,0