{"text_format":"3","workbook":"xls","n_sheets":5,"sheets":["Table S1","Table S2","Table S3","Table S4","Table S5"],"read":"whole","date_system":"1900","formulas":"cached_only"}

{"sheet":"Table S1","index":0,"n_rows":48,"n_cols":8,"rows_kept":48,"flags":["formulas_cached_only"]}
["Supplementary Table 1 | Ongoing clinical trial of neoadjuvant immunotherapy for esophageal cancers."]
["Study ID","Country","Status","Phase","Size","Tumor types","Primary endpiont","Drug"]
["NCT05476380","China","Recruiting","Phase 2","39","ESCC","pCR","Camrelizumab"]
["NCT04767295","China","Recruiting","Phase 2","28","ESCC","ORR, PFS, OS, DCR, pCR","Camrelizumab"]
["NCT04225364","China","Completed","Phase 2","56","ESCC","pCR","Camrelizumab"]
["NCT04506138","China","Active, not recruiting","Phase 2","46","ESCC","pCR, MPR,","Camrelizumab"]
["NCT05170542","China","Recruiting","Phase 2","42","ESCC","PFS","Camrelizumab"]
["NCT04520035","China","Unknown","Phase 2","60","ESCC","pCR rate","Camrelizumab"]
["NCT05281003","China","Not yet recruiting","Phase 2","128","ESCC","pCR rate","Pembrolizumab"]
["NCT03946969","China","Active, not recruiting","Phase 2","30","ESCC","Safety and feasibility","Sintilimab"]
["NCT05174325","China","Recruiting","Phase 2","30","ESCC","pCR","Sintilimab"]
["NCT05189730","China","Recruiting","Phase 2","80","ESCC","pCR,  AE","Tirelizumab"]
["NCT04776590","China","Recruiting","Phase 2","30","ESCC","pCR rate","Tislelizumab"]
["NCT05323890","China","Recruiting","Phase 2","15","ESCC","MPR, pCR","Tislelizumab"]
["NCT04804696","China","Recruiting","Phase 2","53","ESCC","pCR rate","Tislelizumab"]
["NCT04844385","China","Recruiting","Phase 2","83","ESCC","2-year PFS rate","Toripalimab"]
["NCT04177797","China","Active, not recruiting","Phase 2","20","ESCC","pCR rate","Toripalimab"]
["NCT04006041","China","Unknown","Phase 2","44","ESCC","pCR rate","Toripalimab"]
["NCT04644250","China","Recruiting","Phase 2","32","ESCC","pCR rate","Toripalimab"]
["NCT04888403","China","Not yet recruiting","Phase 2","45","ESCC","pCR","Toripalimab"]
["NCT04437212","China","Recruiting","Phase 2","20","ESCC","MPR","Toripalimab"]
["NCT05424432","China","Recruiting","Phase 2","63","ESCC","pCR","Toripalimab"]
["NCT01688700","China","Unknown","Phase 2","60","ESCC","pCR rate","Nimotuzumab"]
["NCT05176002","China","Recruiting","Phase 1/2",26,"ESCC","MPR, AEs","Camrelizumab"]
["NCT05028231","China","Recruiting","/","46 ","ESCC","PCR","Anti-PD-1/PD-L1"]
["NCT03987815","Korea","Unknown","Phase 2","20","ESCC","MPR","Nivolumab"]
["NCT04215471","China","Recruiting","Phase 2","30","ESCC","ORR","SHR-1316"]
["NCT05043688","China","Not yet recruiting","Phase 2","204","ESCC","pCR","Camrelizumab"]
["NCT04460066","China","Active, not recruiting","Phase 1/2","70","ESCC","pCR rate","Anti-PD-L1 antibody"]
["NCT05007145","China","Recruiting","Phase 2","92","ESCC","pCR rate","Anti-PD-1"]
["NCT04280822","China","Recruiting","Phase 3","400","ESCC","Event-free survival (EFS)","Toripalimab"]
["NCT04848753","China","Recruiting","Phase 3","500","ESCC","Events-free survival (EFS)","Toripalimab"]
["NCT05244798","China","Not yet recruiting","Phase 3","360","ESCC","pCR rate","Tislelizumab"]
["NCT04973306","China","Recruiting","Phase 2/3","176","ESCC","pCR, OS","Tislelizumab"]
["NCT04807673","China","Recruiting","Phase 3","342","ESCC","Event Free Survival (EFS)","Pembrolizumab"]
["NCT05213312","China","Recruiting","Phase 2/3","90","ESCC","pCR rate","Nivolumab"]
["NCT05357846","China","Not yet recruiting","Phase 3","422","ESCC","OS","Sintilimab"]
["NCT03985670","China","Recruiting","Phase 2","30","ESCC","pCR rate","Teripalimab"]
["NCT04974047","China","Recruiting","Phase 2","65","ESCC","pCR rate","Tislelizumab"]
["NCT04937673","China","Not yet recruiting","Phase 2","40","ESCC","pCR","Camrelizumab"]
["NCT05302011","China","Recruiting","Phase 2","30","ESCC","Tumor response, Pathological response","Pembrolizumab"]
["NCT05199649","China","Recruiting","Phase 2","30","ESCC","Species and abundance of gut microbiota","Sintilimab"]
["NCT05130684","China","Recruiting","Phase 2","43","ESCC","Change in treatment related death, rate of completion of protocol treatment","Nivolumab"]
["NCT04089904","United States","Recruiting","Phase 2","33","Gastroesophageal Adenocarcinoma","pCR rate","Pembrolizumab"]
["NCT04177875","China","Unknown","Phase 2","44","Esophagus Cancer","MPR, ORR","Teripalimab"]
["NCT03064490","United States","Recruiting","Phase 2","38","Esophageal and Gastric Cancers (EGC)","pCR","Pembrolizumab"]
["NCT03914443","Japan","Recruiting","Phase 1","36","Esophageal carcinoma","Rate of participants with dose limiting toxicities (DLTs)","Nivolumab"]
["NCT03448835","Netherlands","Recruiting","Phase 2","20","Gastro Esophageal Junction Cancer","AEs","Atezolizumab"]

{"sheet":"Table S2","index":1,"n_rows":22,"n_cols":5,"rows_kept":22,"flags":["formulas_cached_only"]}
["Supplementary Table 2 | Experimental consumables and reagents."]
["Company","Identifier","Reagents","Fluorochrome","Clone"]
["Biolegend",304062,"Anti-human CD45","APC/Fire™ 750","HI30"]
["Biolegend",300306,"Anti-human CD3","FITC","HIT3a"]
["Biolegend",317444,"Anti-human CD4","Brilliant Violet 510™","OKT4"]
["Biolegend",344710,"Anti-human CD8","PerCP/Cyanine5.5","SK1"]
["Biolegend",372208,"Anti-human/mouse Granzyme B","PE","QA16A02"]
["Biolegend",318334,"Anti-human CD56","Brilliant Violet 605™","HCD56"]
["Biolegend",320114,"Anti-human FOXP3","Alexa Fluor® 647","206D"]
["Beckman Coulter","IM0531U","Anti-human CD66B","FITC","80H3"]
["BD Pharmingen",555450,"Anti-Human CD33","PE","WM53"]
["BioLegend",344834,"Anti-human CD3","Brilliant Violet 421™","SK7"]
["BioLegend",302330,"Anti-human CD20","Brilliant Violet 421™","2H7"]
["BioLegend",318328,"Anti-human CD56","Brilliant Violet 421™","HCD56"]
["Biolegend",420301,"RBC Lysis Buffer (10X)","/","/"]
["Biolegend",420801,"Fixation Buffer","/","/"]
["Biolegend",421002,"Intracellular Staining Permeabilization Wash Buffer (10X)","/","/"]
["Sigma","D8537","Dulbecco's Phosphate Buffered Saline","/","/"]
["Thermo Fish","67-56-1","Methanol","/","/"]
["Merck","7732-18-5","Water","/","/"]
["Thermo Fisher","631-61-8","Mammonium acetate","/","/"]
["Thermo Fisher","64-18-6","Formic acid","/","/"]

{"sheet":"Table S3","index":2,"n_rows":22,"n_cols":4,"rows_kept":22,"flags":["formulas_cached_only"]}
["Supplementary Table 3 | Clinical outcomes."]
["Parameter","Treated population (n=89)","Responders (n=38)","Non-responders (n=51)"]
["Best overall clinical response, n (%)"]
["Complete response","3.0 (33.7)","3.0 (7.8)","/"]
["Partial response","35.0 (39.3)","35.0 (92.1)","/"]
["Stable disease","46.0 (51.7)","/","46.0 (90.2)"]
["Progressive disease","5.0 (5.6)","/","5.0 (9.8)"]
["Pathological response, n (%)"]
["PCR+MPR","17/48 (35.4)","16/24 (66.7)","1/24 (4.2)"]
["Non-PCR and Non-MPR","31/48 (64.6)","8/24 (33.3)","23/24 (95.8)"]
["Disease-free survival, months"]
["Events","37/89","6/38","31/51"]
["Median",20.5,22.5,9]
["95% CI","13.3-27.7","7.1-37.9","5.7-12.3"]
["Disease-free survival rate, %"]
["6 months (95% CI)","80.4 (72.4 - 89.2)","97.4 (92.4 -100.0)","67.3 (55.3 - 81.9)"]
["12 months (95% CI)","57.1 (46.7 - 69.9)","83.8 (71.6 - 98.1)","36.3 (24.0 - 55.1)"]
["18 months (95% CI)","52.2 (41.2 - 66.2)","83.8 (71.6 - 98.1)","28.3 (16.4 - 48.7)"]
["Overall survival rate, %"]
["6 months (95% CI)","90.2 (83.9 - 96.9)","97.4 (92.4-100.0)","84.2 (74.1- 95.7)"]
["12 months (95% CI)","75.7 (66.4 - 86.3)","90.7 (81.1-100.0)","63.5 (50.1- 80.4)"]
["18 months (95% CI)","67.2 (55.7 - 81.1)","83.2 (67.8 -100.0)","54.7 (39.9 - 74.9)"]

{"sheet":"Table S4","index":3,"n_rows":608,"n_cols":74,"rows_kept":608,"flags":["formulas_cached_only"]}
["Supplementary Table 4 | Log2 transformed abundance of annotated polar metabolites in responder and non-responder samples."]
["Compound_ID","Name","R_A01","R_A02","R_A03","R_A04","R_A05","R_A06","R_A07","R_A08","R_A09","R_A10","R_A11","R_A12","R_A13","R_A28","NR_A17","NR_A18","NR_A19","NR_A20","NR_A21","NR_A22","NR_A23","NR_A24","NR_A25","NR_A26","NR_A27","NR_A29","NR_A30","NR_A31","NR_A32","NR_A33","NR_A34","NR_A35","R_B01","R_B02","R_B03","R_B04","R_B05","R_B06","R_B07","R_B08","R_B09","R_B10","R_B11","R_B14","R_B15","R_B16","R_B28","R_B41","R_B42","NR_B17","NR_B18","NR_B19","NR_B20","NR_B21","NR_B22","NR_B23","NR_B24","NR_B25","NR_B26","NR_B27","NR_B29","NR_B30","NR_B37","NR_B38","NR_B39","NR_B40","NR_B43","NR_B44","NR_B45","NR_B46","NR_B47","NR_B48"]
["Com_10006_neg","LPA 18:1",21.4892778678992,21.3371329120794,21.1102453535576,21.5164163616115,21.2293407505445,21.4143276466906,21.3101813907564,21.2522868104375,21.1452277984602,20.5019118333059,21.2634964526594,21.3052836416568,21.4476271655118,22.516889347241,20.4145728821341,22.1560826283728,20.8250819029247,21.4323147890029,21.8911869732229,21.1176907800299,22.4589341770732,21.5269596068994,20.6515582083121,20.9608502361875,21.0668292116601,21.3576599765544,21.1823476449406,21.2661893199229,21.3693176374772,21.5149579742396,20.8088644463525,21.8768200427789,21.4188319283941,21.3910610489976,22.1339634223169,21.9570664657933,21.2445099286576,21.7456463102023,21.0530824311495,21.6877195309589,20.9735890639917,21.4087259408662,21.1273449648625,21.823806585283,21.0065962948433,21.4500668775691,22.3778116340982,21.3451895417153,21.7437478356958,21.5095113739006,22.50991603395,21.955311982469,22.1078431637637,21.8326043795041,20.9093796651414,21.344960976057,21.6370849753486,21.7141154950721,20.5084517648806,21.8153456816172,21.4816612265422,21.2996472721886,20.7929691111498,22.4531358463564,21.5950101117678,19.8944969461037,21.9174848198603,21.6547582368625,21.1511740927236,21.7587651493186,22.5756124655186,21.8113357570403]
["Com_10032_pos","7-Methylxanthine",21.6273621335975,21.4908659171368,21.5496766551101,21.5944267797836,21.5656328571649,21.3334871497055,21.7502227095402,22.4479775395031,23.2299189147748,21.3961498501714,21.9056106972558,21.484363714965,21.5218234173437,21.3582284320074,21.4736005913815,21.573845833557,21.9828080372451,21.7749070009639,21.2764196454583,21.2626061954945,21.1272977566355,21.3845577080063,23.7452381036789,21.2114024246857,21.3654199985729,21.562970860978,21.7927135141521,21.42523707121,23.7675804038473,21.3745356033962,23.3218840625292,20.8967562524672,21.6964204801595,22.3115479239444,21.6085102754038,21.6019381051866,21.8116542126636,24.0673910177847,21.759800951784,24.5723302747161,23.4392505062233,21.6821897552756,21.9064092346605,23.8716863998674,23.4027358149273,24.6186502639574,21.5065451782531,21.1800354089631,21.229223120855,21.317103455286,21.7565487601476,22.037826432432,23.2742354051779,21.3137060845027,21.4644737101017,21.5927782133516,21.1449004599471,21.6176329326132,20.9261567331907,21.4683960395773,21.4256025977428,21.3461838315117,21.119469278847,22.6847343453647,22.8288387729792,21.2710175985932,21.1774682074672,22.6505059535619,21.4226695123419,21.3806726038153,20.6180830108558,23.0333014627117]
["Com_10057_neg","Undecanedioic acid",18.9727097752948,18.8685714463648,19.1287081558612,18.9762736813255,18.5131089653493,19.1044086044271,19.3984432221221,18.8043326921523,18.8682841288377,19.0875613601673,18.8977888205007,18.8490855730029,18.9418198601665,19.1902429669979,22.4916844425778,18.8617864346838,18.7404214704378,19.0260584571077,19.1701543726585,18.6960671419309,19.1572579144753,18.9749855512516,19.469167368905,19.2422036497312,18.8839814723453,18.8423266021776,18.8237615900302,18.8886603522467,19.0254201704655,19.1630201335384,18.6318227358955,18.6554305966566,18.6927618470482,19.0920729585626,19.2102563459201,19.0147469494024,18.3594103517576,19.6463492718253,18.6347329913964,18.8854318239178,18.8063694840518,19.1459816766809,18.7308388582173,18.7674509019681,18.882490079962,18.6686140394948,18.9244546365655,18.4677944508655,19.2077987556286,23.0496802714582,18.8913042768689,18.6085696453772,18.8607040298721,18.7961874257709,18.8556951280398,18.582023534404,18.777816385804,18.6420190149622,18.5179748667315,18.9332654966356,19.1026227822853,18.5570181744663,18.5959125529388,18.8038641426112,18.8248622337076,18.9160396572273,18.8216779811461,18.7684614061672,18.8512591015936,18.9972657664444,18.5144576052156,18.658191821741]
["Com_1006_neg","L-Glutamic acid",26.3734008009182,26.2823455271525,26.3614834890458,26.773406063261,26.563850940763,26.3827160069416,26.6277611664936,26.9024831792327,27.1883514999122,26.1768588390314,25.9179274259862,26.9062345849113,26.555886145038,26.1733218181712,26.5595276521063,25.6672797725068,26.5374130613592,26.6115430062747,26.480921380311,26.6592147605468,26.7882978966028,26.3332597000418,25.3731573529043,26.33339436227,26.3557212852371,26.229110471794,26.9585987600003,26.8528512485449,26.2204352064523,26.8448487140224,26.3924904484063,26.2588515103441,26.1816871043049,26.8104940218243,25.5324304996839,26.5533457892216,26.0445353187519,26.4426189501459,26.3565067435285,25.7106964454605,26.4638119786379,26.3215146137694,26.2129778116139,27.3024742136681,26.6853748995301,26.2508969783301,26.648545090191,27.319912711665,26.6513974700568,27.0967368303594,26.57044254341,25.9628089022563,26.4590970831351,26.5000544093957,27.1563655080034,25.2957432349869,26.4041316208596,25.2991179963432,26.4180879851763,26.0806430813383,26.2641906394704,26.731260247857,25.9630705126577,25.9753209394835,25.9247161762903,26.5003601130235,26.2316296804851,26.6558849936843,25.6736718830765,26.0448050314107,26.4138181925145,26.1883333630818]
["Com_1013_pos","Lysopc 18:2",27.9631209121619,27.9785749949156,28.1533816661145,27.8281693912706,28.3959209222575,28.2028936022177,27.7478906321009,27.1666690761282,27.2181348979048,26.8044608318936,27.6989294063752,27.3931130506091,27.1070828800975,28.3096164680383,27.0758446318962,28.3268947442125,27.218314668771,27.3760534973393,27.8031418984452,27.3604491566113,27.1720363380997,27.8095133975987,27.0298427225213,26.0371672132145,27.4543372696352,28.932341868339,27.1112106783469,27.7903060664639,28.2721764768342,27.7027099752195,27.3672034309859,27.9589567378125,28.1064465727115,28.5934198323214,28.7926528834303,27.8948197155265,28.1729161141521,28.472091749526,27.9840595873942,27.3899362245519,26.8807883779616,28.148497833077,27.5877761510155,28.3668430796316,27.8623102881797,27.7423797840077,28.7143368362532,27.0546168679337,27.3568955997196,27.8654795798522,28.3966529102087,28.6153964463909,27.6040970405033,28.4248410796258,26.9731582071188,27.5178115614616,27.7194510398633,27.4961373320824,25.6041637661907,27.6490051917488,28.1678567989248,27.7865638200384,26.7013689559396,27.7875687343535,28.005104336515,25.8080837927577,27.997677124603,28.6095732924537,27.2761309463699,27.9382269290881,28.8882342399555,27.575790382578]
["Com_1020_pos","D-Erythro-sphingosine 1-phosphate",28.4824351661325,28.4265346314314,28.2585049120108,28.8054066831116,28.3863615832486,28.5444633175301,28.7261326084423,28.5163024189518,28.4838342148396,28.218029167867,28.3406527507946,28.3886741801397,28.0942194681884,28.6016480138665,28.4342237755167,26.8551952532282,29.0207552121482,28.5922345675969,28.8983660733172,28.9340000608353,28.5629247380521,28.199528184818,27.8334450082591,28.3683599392111,28.37177270262,28.2141621468806,28.5871799870526,29.0988106780581,28.7132872030206,28.7147491246837,28.4185199307544,28.0592227165998,28.2929713963342,28.5496949211902,27.7441239160359,28.2427745529102,28.5182827709387,28.6301478752059,28.8208644067209,28.3314869172393,28.1650427920852,28.5905958065045,28.0140271723668,28.9663428680694,28.5425897591515,28.4406692025167,28.309593219464,27.5456725236078,28.047526609235,28.6899046103859,27.854335323707,28.5952370363802,28.3438423548924,28.9268904700071,28.8313484459526,27.9882909531152,28.4353711326027,27.7012170858905,28.4490044786239,28.4756250940608,26.6970043497778,28.5390281967624,27.7839167193926,28.2703606952207,27.9417098093216,28.0868809733885,28.2137355866946,28.7825294791622,27.8624363868402,27.8920745535506,28.2254958557471,27.9962520732493]
["Com_1023_neg","Tetradecanedioic acid",24.2852530706204,25.3222766289402,25.6125735730345,24.4404923723742,24.4822863330851,25.6335364898307,25.2795101249433,23.2366906580017,24.3688074707005,25.3245849792119,25.8633503986881,24.3721358717994,24.4438170278242,24.525812158478,24.397081381119,24.4728330539507,24.6203623944667,24.445401825892,24.9607361567084,25.7242269007319,27.3646621877502,24.1388661130715,26.5234873093185,25.282655255429,24.6452039909413,25.4772178541637,25.1511516491544,24.5484496024191,24.4987771248933,25.1622418305457,24.5419608916042,24.1233629793049,24.1220667695706,24.524986363108,24.8508410199176,25.2935014988633,24.7570941418148,25.316992948016,25.7116323016422,24.2986891022279,24.2746787507013,25.2027431567561,24.792225225198,24.9205498973158,24.7194307875259,25.6346777166563,24.7139074889838,24.780903250147,24.6036401541808,23.6042707226407,24.418751013878,25.2681820933856,24.8458288759586,24.6682141636713,24.3568961771727,26.7058756995138,24.6458740908642,25.138083564415,26.1901630362509,24.3558503752963,24.8696182391495,24.3020830885412,26.0653779107299,25.1019630387103,24.4283139928712,24.6333761316178,24.5229520640181,25.6588619979991,24.7575226984093,26.1906568356098,24.7884387393134,25.3232007598177]
["Com_10236_neg","Estrone sulfate",19.0545319326029,20.9244405702798,19.5072651024428,20.390425786572,20.1243047603194,22.73289623459,20.7016103135098,18.9535094007638,19.673913526964,21.2392351026601,21.3575629223375,19.5961890538876,20.2501541691836,19.3453586883225,19.043809333822,19.5132729725874,18.8600507594973,19.9164039131596,19.4442570296374,20.6330177435128,20.0716956655289,18.8888784405331,20.3741915955383,19.4866889261735,18.8901613908299,20.4739294452803,20.9536578885197,20.2576162384359,19.054679728992,21.1307757868555,21.0643915730005,20.3835173757342,19.0558315041553,21.2065767125565,19.9721485670974,20.0987102153408,21.3280279954172,21.9376597567974,20.8349556046781,19.0833573529994,20.2524008582846,20.2871929440134,19.6195945621626,19.9269681984325,18.7068003182793,19.1128928165444,20.5115121935623,20.713949195185,19.9339424252395,19.034624383895,19.6209219301565,19.1128933157959,20.3114271351078,19.7943950410852,19.8317284539178,18.8867978556448,18.7262094262342,19.0293903523571,19.615799318146,18.9182262666437,20.1500963906325,20.0743412775056,21.4415111961316,20.7848986058237,19.0389263548329,22.4289375793444,20.1556015966987,21.7321752540061,19.3156701008394,21.2143247171818,19.7398943953197,20.527744577168]
["Com_1032_neg","1-Palmitoyl-Sn-Glycero-3-Phosphocholine",26.6652241156582,25.3945031405194,24.5052073650791,25.531839689039,24.9626462901191,23.7219586062321,23.6224369186789,24.8871151876969,24.6976186227371,25.7686340118494,24.7269928197145,24.9196316564375,24.1410417940986,25.4161837311512,23.1537047540269,24.970323582344,24.7895152691931,23.9642124100187,25.1378201813669,25.7695113889998,25.652435296108,25.4960840501905,23.0921810998269,23.3530833840265,25.5947698639953,24.37225486651,26.3801637331602,25.2917747075697,27.0818283305395,24.6706046662649,22.7695771856111,24.8819760992457,25.1062636294231,26.4462370262421,25.1269519424174,26.6551117877458,25.3785160243492,24.0538578579707,24.7265224647467,24.7140983952225,24.4593590626483,24.9984827880324,25.5288018117552,26.7111637140743,24.5996765304449,25.2277649794672,24.7055996088671,24.3279192795561,24.4610063794858,25.0275386895499,24.5490082981677,26.388866813876,25.0902400361789,25.420171401469,25.3111099203617,24.9360641314414,25.4274262367005,23.9817619594156,23.182124187741,26.4107748652166,23.4690674407271,26.5700460455111,23.5007595307836,24.6385887549938,24.8266840324665,22.3209583821091,24.0885543731867,25.3210758070828,24.7591268027351,24.8365454414038,24.0090574097229,24.0276745111228]
["Com_10375_neg","APS",16.2641141164101,16.0687424905776,22.9530000580336,16.1755450490292,15.9829798103539,15.973156488116,16.1763779848698,16.3321553634729,16.223902854572,16.0404438310383,16.1946034500931,16.1851047183359,16.2110768243037,16.1996202697056,16.122717342769,16.3106757427064,16.1701439976601,16.3190793136534,16.1382247710037,16.1216304400985,16.3401367828981,16.1048849538723,15.9610400368329,16.2373012414601,16.2947367059784,16.1693872529303,16.1024585204891,16.1246488742423,16.1124757718361,16.2999472193135,16.1184664585161,16.1981716831678,16.2886599823956,16.2647970564676,16.1887750743981,16.2377344361847,16.1572839887992,16.2445655335075,16.0478920960773,15.997461353514,16.1313390999199,16.1050376218171,16.1647938142592,16.344677490169,20.8996170012025,16.032029617306,16.3206042416877,16.3591562399652,16.3815353147289,16.2858188293772,16.472704450425,16.1280034010467,16.1189727977592,16.0775586432476,16.1761033915728,15.8368475951751,16.027052677837,15.9845433883079,16.2750820739668,16.2492388482626,16.2727136634241,16.3087242996184,16.1854621079843,16.206617251496,16.1402737640316,16.0472000628063,16.0385943601013,16.1988674087852,16.1662456995661,22.1300627757678,15.831618211727,16.1986156281368]
["Com_10411_pos","PC (17:0/18:0)",22.9898894385432,22.2574314854291,23.4517269823236,23.4441251542694,21.8954408395726,22.9933289754474,22.5652599195954,21.9986290175123,21.9537494893029,23.1114896472294,23.3085463211591,22.5750603580256,22.7074722104323,22.0470392884981,22.6610400530152,22.618513515724,23.4268344650378,22.8357642693378,24.1247433037025,22.5635163157279,23.4088620708242,23.9701977635007,22.4617316640551,23.3060131191887,21.9827920553599,23.2930553918963,22.8877165858731,21.6784725565827,22.4599919443598,24.4002851580894,24.3884752668219,23.3659740636796,22.7876532065918,23.152788488926,23.251147758608,23.5502415857827,22.1755547296231,22.8291024189116,22.4655879468909,22.2600358849793,22.5969102181619,23.0432938870167,22.5882543463238,23.217737053462,22.7955178422984,22.4777576015226,23.6031550939241,22.7166886826186,24.511827929882,23.2909993871617,23.2483649328991,22.0271026691262,22.2486381094718,23.3934908655896,22.9046973614812,23.7200629807165,23.3657233738845,22.6238375207114,23.0237474557167,22.3332098836571,22.8754430233699,22.6379614447237,22.4131091908773,23.1199929609534,22.9430613490682,23.8743072956806,22.7806612219538,21.9044532749735,22.2904686253692,22.5570414490044,23.2191778836752,22.7807022845363]
["Com_1042_pos","Cotinine",20.9420991532817,20.7759558309449,27.5755405509268,20.560364107319,20.2644574552632,20.6640507639308,21.3864583288205,21.2188280905384,20.5544354946036,28.7943418561337,21.4850955092678,27.0551030917081,20.235516871358,21.8820210144502,20.3299198197357,20.3623504603921,20.7089666669252,28.4865208549464,25.5267719588602,25.2538375847024,20.6081103777297,20.0161657448028,20.1689301591273,21.9480503078001,25.8326134665929,21.0540196903984,20.3948097140697,27.7919521281303,21.966916654086,21.7975225943091,20.2964734577357,20.0866545032436,20.5140601501106,20.6619047193874,28.1122896571497,20.6225404014941,19.9002606695804,20.7860284070658,20.9899563374852,21.1964967104542,20.5735958797993,29.0812043262534,21.3701112735155,28.586683431202,20.6949148687596,21.3581623691304,21.0285585748877,20.319486190577,24.6124080721252,20.8855611821086,20.7765311496181,25.2333069265231,28.5808162343766,20.40419416019,21.644417817056,20.5646198765467,20.0195340977959,20.0956724509359,22.6161029649501,26.6322553250649,21.7615286771731,21.2480327991909,21.0080836133579,20.6959688520539,20.4562352047378,20.9602555594339,20.5815477109094,21.9503593478414,20.4006271733114,20.7762613852398,21.4333249486878,23.1164811520439]
["Com_10421_neg","Octadeca-11E,13E,15Z-trienoic acid",20.4493826166886,21.3540336465196,22.1166267985963,21.4542372080916,22.297983545634,22.435214853957,21.362178448032,20.9234486311153,21.3350238096503,21.4453477730326,21.5237906472192,21.1070765969704,21.6333188008876,21.6431327368892,21.2853678667973,20.7854222882361,20.1480443717877,20.2965989159833,21.5274704742172,22.1512799410606,20.2571371527421,21.9382221827937,21.4831290215212,20.4480654203782,20.4190285877044,22.1426238626023,20.9395125928931,21.2823449463681,21.9130267457251,21.2987117897124,21.5151956283842,20.7223087749781,21.4348400894886,21.006875383076,21.416299535907,20.6916834010824,22.1029410729388,21.5031550319664,21.3107077765525,20.5094203099869,21.5306750008112,21.1978578318942,21.5652134240893,22.1475049157049,22.3073181732898,21.7724253179363,21.2071771649776,21.2002657472179,21.020728531251,20.1559209296922,20.5206370035769,21.006621249833,20.3969754011968,21.8333819753189,21.2152855331271,20.4454480908192,22.2394166015876,21.2721479443683,21.074889276053,20.8944132701952,21.9192872444029,21.2701369834167,20.5307398215686,20.3661198878238,21.4023656046836,21.4731053984417,21.2245493196022,22.1662540007898,20.3945945886048,21.8178942919307,22.4897855548322,21.3602101686425]
["Com_10435_neg","3-Methyluridine",22.206083189564,22.0650754300334,21.5592120598463,22.0308996432947,21.8615825200369,21.6344680007038,22.3812356478162,21.9762699083935,21.8904668162956,21.8834980212266,21.7812720315782,21.8504996483937,21.6243846806593,22.2030651437096,22.1790591618732,22.5199565258176,21.8339229189827,22.0672147652745,22.2714664389675,21.7570049926215,21.8019985972721,21.8907528651054,21.9140766949444,21.9948942370067,21.9333400687178,22.3000311310273,21.5607061288808,21.8831762939306,22.1330556150037,21.6845822917293,22.0711307396442,22.2506454391223,22.1062671580262,22.1626151250696,21.6393930240368,21.9074704650946,22.8288097342558,22.1175785104447,21.8639948966716,20.9951912116969,22.0781346172321,21.9974011505052,21.7800414502491,22.0808759634757,22.2756356467009,21.6576553580801,21.7974386338134,22.1251809802507,22.1354560035794,22.3524780796009,22.8380836860456,21.9206742329719,22.1603069006224,22.120834713451,21.6691360795983,21.81653154853,21.6330917555524,22.0192520931091,22.2372832201689,22.0940087400096,22.5079461905775,22.0123591219544,22.0829416799689,22.3596956009602,22.0357048131348,22.0579169671493,22.0820451611693,21.8998200417346,21.8540874497839,22.2763713929373,21.8177314066871,22.1003743684295]
["Com_10559_pos","LPC 12:0",22.8935499682317,20.8775596181523,20.7666027969806,21.7172461492156,20.0011396736317,20.0899119683803,21.5900308313556,21.1971103738141,20.86296536729,21.2876798869862,20.4481005877691,20.586764311874,20.1078450626296,22.0597185279016,20.8508274725699,20.2742627238339,20.9741034314397,21.4661863041836,20.5892102408324,20.9386457835477,24.1236851766153,21.0117855308294,20.288769388519,20.2647872975492,21.253004147939,23.7708680050576,20.3237986066544,20.4671395786969,21.6516608741675,20.8122841477745,20.273886062982,21.0715666291413,21.420640840396,21.3400992219106,20.479346159513,22.2025866698301,23.831560798026,24.4464596132806,21.8941196214579,23.8196819654284,21.6866239533777,21.5401855499053,21.7791614823413,21.3067506717757,21.17354763473,22.3973913441614,21.7890304299799,20.9998788764777,21.8646333522471,21.9229577189942,20.55403639771,21.7141240530981,21.3447823133643,23.6165393225777,22.2019309624593,21.0993902284259,21.4522552839281,20.2504279390008,20.684747788445,21.9701269081533,21.8662211197901,21.7020446384519,22.6790918674567,22.0325017773218,21.4792708208702,21.0086390765739,20.54318236446,23.0830983553046,20.3833740638114,21.3404560508043,22.5926326744075,20.7153781745613]
["Com_1059_pos","Pipecolic acid",28.4688930927815,28.4276508970881,27.7592081507616,28.1717160840792,28.0812285062669,28.3938885171003,28.3614057844721,28.3155808533824,27.8434845483129,27.5716165125192,28.487478978763,28.5531882467873,28.4559733136995,28.3619125990599,28.3980531905006,28.4309718270638,27.8503376563484,28.5719162875792,28.0863967407594,28.6080283630111,28.8999526068992,28.3606777476835,28.047827849416,27.8573231330938,28.5820670836822,28.332561506241,28.215674959883,28.9405564970711,28.5614978508021,28.5500746453804,28.0513152655218,27.4144444357678,28.5968454119128,28.2814297323406,27.8316154122543,27.9931686939188,28.3042701730565,28.6589305353173,28.2993606461719,28.0361562959914,28.0977183278855,27.849701581771,28.6116624901244,28.6657811242751,28.3746300553904,28.1385545196379,28.5870419423785,28.728276143522,28.5807869843885,28.3229767609728,28.2237154478094,28.2791151164365,28.5219162025639,28.2364173172111,28.4137640202942,28.4552128350578,28.3331479957271,28.1629854540665,27.8945550788189,28.8757053501365,28.1438190744994,29.1743276671381,28.1515034544664,28.5582105411828,27.7848624705439,28.6839982877498,28.4410173998351,28.7323107177676,28.1983006275794,28.2008880516651,28.0780898892708,28.0446716856831]
["Com_10597_pos","Dithranol",20.0943444604375,20.196845991948,19.9882833367408,20.1711408077858,19.9551308731786,20.0322868852826,24.5025676327361,20.1143013379997,21.6061466136092,19.9835356946589,20.101473061268,19.975077387879,19.8822099689983,20.3361513100408,20.1335990180085,20.2801164464316,20.1528485770784,20.0216767806541,22.7358788334888,20.0111699010502,19.9375753071233,19.9593374912812,20.3079024640432,19.9459401832322,20.1316334823297,20.4164017991172,20.2638671817476,20.3024696639757,20.5821517803852,20.2307137252153,20.2767512578634,20.2107551418837,20.2388852419687,20.4591969766972,19.9984921310631,20.1149161845502,20.1895660046824,20.2023243961555,21.5392438636898,20.0775856793892,21.2998976767501,22.3347719364841,19.9582439871776,20.1173440425085,20.0749667295062,19.8633722196067,20.3159765843315,20.3095512202589,20.4090856768383,20.1515501263945,21.0603649093694,19.8223123914834,20.2367915894126,20.4831191196749,20.20259295903,20.0432454034179,20.0427068001551,20.046364813826,19.8200378079885,20.3770347229982,20.1626688050841,20.9519135248389,20.3383471588224,21.3438019268089,20.2753059900288,21.019014719345,20.3987198158891,20.6265783604492,21.9488263018048,20.3847314392683,20.3355012431758,20.2376557743824]
["Com_10647_neg","Ochratoxin A",17.504581522722,17.6933916077571,17.8085057804206,17.4591772057731,17.7012606493005,17.3519121391955,19.0036025740235,17.7275256212049,17.9374643766273,17.5006158667004,17.6488687261402,18.411466299904,17.6136388366176,18.0314686277003,17.6742791243921,17.9431658321434,18.1018939555374,17.7393717895779,17.8702342771146,17.7543228135616,17.8842772812702,17.6899088304491,17.7445458851982,17.8187499728871,17.598808184973,18.5207999202425,17.4317201949108,17.8913143909235,17.7877000678184,22.1425593366038,17.5739577973465,17.5682359817662,21.7221324371256,17.6319838766811,19.8464619934675,19.9316108324564,20.0719823675258,22.1890585978256,17.4368434741311,17.8109360128068,18.124110389166,17.549979072653,17.6061573156699,17.9986122737219,17.9932485128922,22.650194450193,22.0989872749315,17.8903955277713,20.4891145539116,17.8612839008913,18.2214413576375,22.1736270896335,17.5489049522252,18.5945417318231,17.800125206218,17.4660147732627,18.1207604937971,17.5513786218217,17.8637806054108,17.5976217237589,18.4929181371551,17.9427519053104,18.0932658939249,17.6470986424064,20.7602025571266,17.6765928324762,17.7718813375529,19.205643523652,17.6819867454482,18.5692857191164,21.8822561650185,17.6537442313813]
["Com_1066_pos","5,6-dihydroxyindole",24.6813453331123,26.708420465381,27.1696078687991,27.581433790589,25.0871650559446,25.2401160155219,24.9252792597252,27.1984669857448,27.191657639224,26.5299536108238,27.3424724028391,25.7268328599595,25.6025014342017,26.8972623664698,27.7908787039211,27.9857518209787,26.5472277110443,27.2400730229549,27.0572302632591,27.4363948027828,26.6407483653021,26.3848165841689,26.0643129352292,26.7981741752556,27.9457448355938,28.5892141907574,28.1119346889448,26.5517236138402,26.8573165609384,27.1318940353,28.1641839783503,28.4197417601198,27.3404963582683,26.9787831474726,26.63555620827,26.3551383130196,26.484410748202,25.0736588820747,27.0304239413581,26.8554092395876,28.3993683603273,27.2914194125058,27.6771794140202,26.0025517642919,26.5626309193356,27.7576332500237,27.510846112978,27.3821054256003,26.4101743035701,27.3354243223052,27.3986034703951,26.4512048661951,28.0350951119456,27.7451258747305,26.9816111476652,27.070091183588,26.0767972021788,26.7213501422215,26.7304535276338,27.5896721994483,29.0991613923689,27.7873161060632,25.9962131916958,27.1955750146856,26.5541639831929,24.9822727405141,26.8300541096355,27.7582433282157,28.0934252641527,27.2676007760443,26.5527710064277,27.8734689399959]
["Com_10698_pos","Guggulsterone",22.6936244794254,24.1008951129344,23.1163345781806,23.8939653035377,22.3034188210513,23.4713401542907,22.7829868266772,23.9848526347088,24.0899555865919,22.2945519445158,23.7790120370805,23.7965012102333,23.1497694933924,22.8655735387096,21.8983631065398,24.2962726233294,24.5986848120575,23.9078576669429,22.9181007024347,24.1842823619937,22.1467715168546,23.9271571999924,22.1091386498839,22.5738261362869,22.5581805209575,23.6460200242906,23.4801034801289,24.4683648511175,23.0734960171653,24.3086642869916,24.2947889159511,22.1855501653572,22.4959817623923,21.4072792069554,23.3848623652988,24.1018636475111,23.1470280121415,23.669762116501,23.5337701937616,23.2879960145342,24.1383196132304,22.6721681814928,23.4841233987145,23.1992421311503,23.1011385284039,23.6045968951601,22.3859560176993,22.5162167160719,22.2201990100567,21.6700662620694,24.1233680782836,22.6475207349745,24.3093150624065,23.1868740128528,23.1854984523093,22.3847588628813,23.7643266969105,22.1725867090072,22.7664839445897,23.0622697395332,23.6461097734466,23.6821085039308,22.723660654052,22.5207942331966,22.5064519009711,24.353018191972,23.0133232584146,23.7229962652282,23.0986440784077,23.938451161282,23.7330217742181,23.3324055620891]
["Com_107_neg","Docosahexaenoic acid",29.0830509643635,29.9321683831515,28.2917576757955,29.4835520601387,30.6312135138303,29.3916677039652,29.8146537916605,29.0623704559748,29.1550203204087,28.6446976831301,30.9579241936891,29.58440777942,29.7752092413029,27.9213962066459,28.9921364266939,29.1248927809527,29.2710878343112,29.4247215794575,29.2513519529891,30.2528097305192,28.9174911800339,30.0927361437643,29.9271617271883,29.4990496876224,30.1877822441651,28.70528299264,29.8428077210758,29.3821700600923,30.1305227566663,28.3656675080823,29.4911607874057,28.7021361963382,29.6966278913892,29.7035179645277,29.159681625758,29.4136529727086,28.9138442063818,28.8688336113593,29.6871976153164,29.444468903109,29.4117530998724,28.6914573266287,30.2322294421666,28.5974951023125,29.2877928882981,30.2327249924812,29.1015544972968,28.7023094223118,29.4431604245827,28.9873836734178,28.7448973261641,29.8536710586185,29.771783362086,28.9105334439262,30.2351151299147,29.5676098458034,30.2464498276384,29.169694507886,30.0697293865197,29.772987375827,29.2968652024309,28.1571906213512,29.9138413406618,28.8980356281599,29.2583382856137,30.0396157967035,29.4240903350745,29.111332202975,30.1024143374714,29.6787467840123,29.2943536787146,29.2659837737532]
["Com_1073_pos","Biliverdin",25.9008282313103,27.4272974216176,24.5119025200145,26.2886494706491,27.3105669394025,27.4892653571467,26.695045754118,26.6461244199078,26.8404858693701,27.3438163748895,27.2965565281143,27.3619212361999,26.434220226943,26.4070164529591,26.3508092908617,28.4372888848801,25.8372736150585,26.8163001702796,26.5045189755944,28.1084388856434,26.6656626872004,25.8947501327104,26.7686172799324,27.0493658435929,27.732878897708,26.5969878946136,26.8931340150249,26.9084203370239,27.3246177775581,25.0412241773357,26.0638758997778,26.0816557429725,25.8508637754335,26.6247193843271,26.0705824758426,25.979027129109,27.4541642940392,26.2569605466392,26.3453301581483,26.9962177549565,26.9368815772713,27.3049823897901,26.8431814898196,25.3866928359227,27.7575274198021,25.840095548741,26.311376867715,25.8999185925443,25.8000104633437,26.1616090756732,27.8212996663907,25.8110506674597,26.8671244476278,25.4432096580558,27.2444774248351,27.880239462096,25.7315389596277,26.0132207039558,26.6074848534921,27.1735205431259,26.5688777225347,25.0970681765286,28.8991888246709,26.1662620858862,26.7725108985531,26.9919122556289,26.5118592064758,26.6106357723598,27.0774155424348,27.3471846508,24.1443137638497,26.4930703218234]
["Com_10752_neg","1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide",20.0704226207278,19.7335314203383,18.9237689016834,19.7611069499172,20.23440461527,19.2174630344919,20.1644017344453,20.2949488341152,19.4586428728935,18.8658884524297,19.5453500555883,19.7777613529975,20.4033937779694,19.8316809547454,18.6360505901851,20.3909087213442,21.0311808058235,19.8980532165643,20.1564535535366,20.6848676591814,19.8162250974328,19.2455908353874,22.5534550994815,19.9649265236281,18.9676293411915,20.3266070644368,19.4364818100283,19.5840294484511,19.5137651605714,20.982067909003,18.4936827873722,19.4119933753342,21.1783994638797,19.9602837587141,18.5777124091911,20.0827347144873,21.0442456381156,19.9847728234765,20.3158010053296,20.9736358709089,19.2892436602768,20.0251885883714,20.5980567104399,20.3515679732516,20.3593924621467,21.2025060615659,20.13905685504,20.4359478704207,20.2756893360384,19.3575480522265,20.3245553857812,19.9894394988162,20.6464484492889,20.9037712280911,20.973299755319,19.9656157866392,19.6135918127686,20.520235767774,19.7440496070773,19.33045243743,19.5740974032808,20.9509102076179,21.3492818757474,20.7441311179128,20.7826503714671,19.3803132752173,20.9228923742099,20.1102944817994,20.0837858414946,19.7769386405393,20.4942405755846,19.0974457442755]
["Com_10757_pos","Arachidonic acid methyl ester",22.6350317928895,23.138907304056,22.4852250496481,23.3235471456882,22.5914708769515,23.2959772436379,22.0014212227114,22.7863861632412,23.2774704367302,22.103011165865,23.030531438445,22.7988622840194,23.2079821467372,22.7796703974707,22.8190497658389,23.1334623164369,23.1785824088518,22.3465210361762,23.0809745817443,24.0348901752259,22.2938138396934,23.3309999182634,22.9542403186336,21.6986280718318,22.5809258923232,24.5739773009445,22.7724293154974,22.3670518665358,23.7661823372319,23.8729245745207,22.5353724478321,22.3884345076963,23.0527758212106,22.810084810989,22.2567772383023,22.8451364494734,22.6658567184226,23.2357962812309,22.4964312064583,22.9712200356295,23.1974639275436,22.63633123487,22.5294865039262,23.2402719310744,24.3280926340412,22.3684602399568,22.6641741300549,22.5419890007086,21.8414362297642,22.585179729411,23.1703852068077,23.0439777466933,22.0357831484876,23.8649971433271,23.7428392496516,22.7902751027596,22.3462819675489,22.5648619232918,21.829248961025,22.0820824210832,24.1250217438881,23.2584548990198,22.5239019697749,22.7940710318446,22.7062115084292,22.5913736514226,23.1421919199908,23.3613090431117,22.9982738681162,23.7104883956817,22.462203492303,22.3520110613029]
["Com_10873_neg","N-Acetyl-L-leucine",22.1784252467362,21.8761679348036,21.8788285750786,21.8273569786879,21.44965152049,21.5448730213732,22.0853936948288,22.0411881944384,21.8025194270301,21.3369870594169,21.6902713551619,21.6308368812254,22.0087000056689,21.9207239619084,21.5346752361746,22.4443708858549,22.2686381637056,21.8697093872589,21.8677470614777,21.7622143845981,21.7538494759044,21.6571290162482,21.8208190013832,21.8331166004214,22.2391397863206,22.1556468163075,21.0692442278,21.9303734558719,22.0890585401778,22.0120149261507,21.78312529934,21.6957649102483,21.8955630590768,21.9397859984618,22.0306204420345,22.0266133167258,21.9251268917049,22.07666782256,22.0228712446622,21.8095059837959,21.9317422817102,21.8358788454804,21.8256125760509,21.86258718778,21.9864537170436,21.9298177094014,21.830560979438,22.6452995305177,22.0340002765388,22.0136637774513,22.6426693741186,22.0403467538584,22.4433926375902,22.210904022075,22.236738625914,20.9454730368025,21.395988297109,21.6383070189635,22.029304362308,21.9505602418647,22.360491194224,21.5912064731826,21.7904768826593,22.4922099488769,21.9621494513897,22.0491409122115,22.1230330142502,22.0643228759285,21.7089225189622,22.0502648465405,22.3952987689269,21.5935130296944]
["Com_10935_pos","PC (9:0/9:0)",22.7167412951492,22.8805457625639,22.0405706769605,22.2958634990145,23.3269633068494,22.7778266529641,22.6009494033752,22.7625788609656,21.8647091641259,21.5849284816931,21.5245094940353,22.2591078668809,21.3434634222855,22.3615377043505,21.2325966267668,23.0740015974911,22.9477056924241,23.4778869669037,22.3893343307787,22.0193167321621,22.4933003800444,21.1494290107497,21.657790173406,20.8547958590146,21.6556029547124,22.9148928658778,22.198734685683,21.9840801539717,22.5093879055877,21.8346620970706,22.2307523805695,23.4596689339251,20.6801782711943,22.9524231554391,23.1928130287232,21.7349184470453,23.6293788660551,23.2879672702559,23.2211595985628,23.2330786992743,21.8863678218214,22.4039296510032,22.3618309822298,22.7063135362935,22.8612781698614,24.4340569645011,22.8188443008694,22.0093396125212,22.2249775666743,22.9921489536946,23.2305268678502,23.232095422056,23.918822366568,23.1996250780818,22.2364456310436,23.3814551759129,22.5228871450786,22.2055049461819,20.4558178712912,22.2680209877213,22.608726754957,22.9608037832746,21.3563343366854,24.0612063483483,23.6619627027543,20.5722845880954,22.624931624693,22.3540203397372,22.3251210038603,22.6663867745319,22.5713933956895,22.7040523725841]
["Com_10974_neg","N6-Succinyl Adenosine",21.784886323829,21.2795551105045,21.4089524881551,21.7532327500213,21.2373152664547,21.3226629494442,21.9468623111764,21.8934075727317,21.5497526594696,21.2458763309728,22.0006421073774,21.8265144014118,21.8562179160074,21.6663299325256,21.7552840132666,22.5174663398882,22.7690416880354,22.2122465972534,22.315774808845,21.3430034581782,21.3367253100009,21.5654279173343,21.8237398131991,21.6947860340726,21.7448190921946,22.0269121507065,21.3972134883015,21.6443191806062,21.2679421762302,22.3933830521533,22.1513320403396,21.9011249956391,21.6705138408671,21.76745652564,21.8108956502057,21.9371358590274,22.5613123290583,21.8090989972013,21.6126403398004,21.9006738843733,21.3663929442525,21.5286120862307,21.9886229674816,21.8238211489389,22.0708269724199,22.4396674710551,22.1587654176487,22.9201059679082,21.9410423516889,21.9320959799236,22.6977697121117,21.6817576628997,22.0875761893082,22.1586978907066,21.7950450261432,21.0263906719196,21.2969508271041,21.9621084506151,21.7772786675211,21.4999846596519,22.2471927569699,21.2897900717277,22.0055994765662,22.2362175004904,22.0230350196504,21.3905875438787,22.3561160847432,21.698075306084,21.5284952820554,22.4580102486826,21.5853361669575,21.625960858873]
["Com_110_neg","4-Methylphenol",24.8224401149623,27.5110503903239,28.5534349696815,29.3923313551489,28.1009443544661,23.2418707304143,25.0830038787801,30.09076436365,27.6573789221421,28.093879747473,28.1136226365081,28.3275559996797,26.9609437027524,28.0695382613357,28.4859222544391,26.3106537530545,29.7796671660151,29.7790882110015,29.1937082858068,29.802560883328,28.7634514450825,28.7560075625778,23.288473093516,28.1373523807041,29.259346736279,28.766856999181,29.0204349046137,27.0858529951207,28.8728632548508,30.3741614818864,30.6590779129189,29.6645065542105,27.1214630873359,27.3704639779124,25.1063775455558,29.00670976422,29.6409000367101,24.9487569569666,29.8396749876121,29.6425262076166,29.3741203918198,28.9576914275749,28.3140516860184,28.5998179915238,26.9292137481965,30.6853589273287,28.1907379776748,27.6638404847318,28.6062768379885,28.9327326573632,23.7928237300399,28.342863495775,30.1450576698075,30.7675250167162,29.2972941818998,29.5869799141412,27.5550054154791,29.2686678686535,28.4185133513741,30.3957760308049,28.1204269777511,30.1483031817284,27.0590060144612,30.2809142319202,28.6978189800929,28.2235296379367,28.5119879204199,30.7414768504565,30.6545082333571,25.1931303262082,29.8230677905929,27.4221871019225]
["Com_110_pos","cis-4-Hydroxy-D-proline",23.5114927278347,28.731204787289,24.3857132803468,24.4938786224503,27.3560410415567,23.5684836587982,24.4925710199935,28.1376271998698,23.6027663742492,29.3981229779626,23.3469995343611,23.4874661754708,24.0400100131323,24.5234064771576,24.812637493467,24.7383302821461,23.8581919637478,24.7651792043002,23.8996341186958,23.6367103710685,22.8784981729326,23.4264554454215,24.0396901551837,23.1263939659087,23.5882794244268,23.7236710048413,23.6155522653685,28.8510057947095,25.2005921560224,27.861043533464,24.4010857062789,23.7453811809429,24.9610293187937,28.651789067674,24.5461034180506,23.6117116438609,25.1232405040618,28.738141168563,24.7142686209425,23.906647182476,23.5964371004221,32.7099827009091,23.5746332203062,24.9537397291724,24.3042562203949,24.9268708484794,23.9401352980424,24.1874487085672,28.3686201493728,25.4253934047717,26.1840414817579,26.1625942346622,24.608957124951,23.8080318962414,23.9460136637016,23.7687868513937,23.369053654247,24.0803915861218,23.1748434709563,24.024658279385,23.9005761526053,23.6966444359911,23.6477992429427,24.9185376290178,24.0945021584516,23.6145817137373,24.0832131101228,28.4448068772553,25.7263183570142,24.549391484403,28.1490950731492,23.4330693815308]
["Com_1103_neg","3-Phenyllactic acid",25.34136466528,26.3229089482032,25.6754596772078,25.6344884828949,24.6523274502729,24.7953082024745,25.1388120558322,25.4552122743204,25.1603387767577,25.0885782237015,24.9650504184036,25.8397659282726,25.836762150099,26.2321774327659,25.3273799669137,25.4713987686323,25.4511168885221,25.3437825639776,26.0789171070788,25.0534209130411,25.1588462978713,25.6275935447557,26.1980063281878,25.1888761284244,25.1538687332883,25.006390915942,23.9144164912987,25.6444958635782,24.7886513166601,25.7788408353403,24.7633496239253,25.8712598821536,25.007146933884,25.3783479572644,25.3289263667968,25.3416950445349,25.1671821139255,25.2046496783215,25.4551926173259,25.730879183317,25.83795008486,24.8287113511562,24.9110501119795,25.7453210576776,26.1004795454921,24.7181981713621,26.1348824546958,27.2632681077437,25.5263511159603,25.698350757823,25.9740576423311,25.4972426449279,25.2426495504573,26.0122266199886,25.366921141545,24.3153402242356,24.5485574602318,25.2700158295698,25.2916270045973,24.9607527809305,25.065135516037,24.2164299047786,26.0424927236047,26.1667501042252,25.3510880507288,26.0519415535392,24.6893761432493,25.0781507747445,23.8676473107674,25.5712870434809,25.1208396263568,25.2607277096667]
["Com_1104_pos","Serotonin",27.8118306337707,27.4694535630815,26.5193004325469,27.7103534803175,27.354293192737,28.4048230695504,27.3892684477938,27.1750331451604,27.2934471861474,25.721448877723,26.5404546596275,27.3220968911436,24.9527152733587,27.555095591885,26.722784661407,22.4748446242148,28.5043127193811,26.6399272145418,28.8020206617922,28.3697109153553,27.8458577305125,27.682381617451,26.7912551384971,27.363203865097,28.1670236303335,26.5475967927481,28.6626050729699,27.663242220764,27.1865228707852,27.399255893446,27.6142906334161,27.6450419093774,26.8160502825069,27.551037354884,25.353333222033,25.0114643337315,27.1623645239462,26.9459656840048,27.6693751977333,24.8314823338222,26.4745536557142,27.20552287118,25.060549521908,27.2204213203531,27.3359458639345,27.4948515768489,25.3158717403148,24.4328354069149,27.3858310183251,26.9191766562487,22.2362691460324,26.8153983608806,25.466451654398,27.8932134666899,27.8319424841853,27.2958585121348,28.4744349373949,24.8923294425338,27.4211255302975,27.5644139647905,25.8669798728797,28.5516547074521,24.2980228528458,26.9819994645785,25.5568042643681,26.691730978982,26.0548188321388,27.723175135288,24.5348871674693,26.604994089088,28.1655887075659,26.7812369802338]
["Com_1112_pos","8-Aminooctanoic acid",27.326149558363,27.9563223986433,25.4541830863109,25.6614449030345,26.7538997454577,24.6525382116019,24.9655997485193,26.6097755798823,26.5180162597169,25.9244422189742,26.2992564047363,26.2843253840231,25.5436980043406,26.2802810324354,25.3782066594997,26.0164246922748,27.4115521080991,25.8926320865361,26.7624938927616,28.8970840568809,27.2579020290868,27.0531158566953,27.0291606864261,25.1266868979429,22.9374936799158,27.885370014147,27.5806146198056,25.578011070942,27.7046661869157,25.5157638581666,27.0596730022792,25.8102398072546,27.2860637347071,28.1337674500448,25.7454598312808,27.1342532333533,26.6083187225731,24.6282308671507,26.4726031272352,26.4460753346127,26.8010928950421,26.8723806863076,26.8624837092765,27.0135226324406,26.9854380872013,26.9569065873769,26.981741512296,25.9698302058854,25.967180871251,26.1583180849876,25.7577954815511,27.3113818368947,25.7063151970608,27.9005715473133,28.7999562725627,27.6131472216026,27.4678836781006,26.0175431070371,26.5771385670397,27.1187840338709,27.1503324897486,27.386265561717,27.2833885007048,27.235405833516,27.3692835991709,25.369790700495,25.3660602818635,25.7656219015028,26.8066769840841,25.9712648231526,26.0093957393253,27.0920651022432]
["Com_11160_neg","Shikimic acid",21.4358628874961,18.8188490755261,22.7844088824252,22.3997466458482,19.1568578789288,20.728259038259,22.0485972524718,17.0766317627806,17.117835796169,17.6407099660126,19.8617644077106,19.0970646818568,18.831774655188,20.4333610722543,19.1262239464641,17.5293907747045,21.5242968151817,22.4451217718965,17.1286726377026,16.2614771511247,18.8850763499718,22.0006277019162,21.4741670331608,19.3678313270117,17.844278672858,20.3529955663443,18.9252014483862,19.5361396421708,16.5956140309809,16.5817849057415,19.9709586287314,22.3798167744788,19.7351184750375,17.2004689357509,20.3334915555368,20.157074625354,17.2386486707974,19.3155074481738,19.5490770009307,19.1753712659332,22.5807430133765,22.2490875951004,19.5996412798851,19.7514815558452,21.9649242014654,16.9360032643245,19.9229495807742,19.7625933430257,20.345737864767,18.9938529900924,22.4053193681805,20.2290134212246,18.0143610536011,22.0548905863435,19.9084145751206,18.5660553786528,20.173228970295,20.3896457808839,17.7242122036249,17.260941645705,22.1441100151787,17.1653583216941,18.3235777062943,17.782528856897,20.1137639069163,18.6305817426638,18.7746020200504,19.3007079134383,22.0774387367957,17.5206613587837,18.6037172414428,17.8267518894271]
["Com_11174_pos","Cannabigerolic acid",22.8310804522499,23.0835355094605,23.0165599053182,22.8302314816424,23.3320595231182,23.4378234085369,21.9386830209307,21.9534775174486,23.2488751181121,21.1382604784431,21.9652752796257,22.6618446030733,23.1172465401675,22.8990442116755,23.0265079501391,24.4236019963928,23.5105709684524,22.307728298094,23.0810247317052,23.6702942204562,21.7635132865406,22.5956572732379,22.7715317337258,20.9967704936285,21.8019662863444,24.322695890077,20.4807645294424,22.1739928013949,23.4990966560924,23.6494686444619,22.3318860838997,21.7629436940461,22.9482612127149,22.8671887609783,21.6040831103159,23.3298671609852,23.9895140592732,23.2035187702085,22.2592488907172,22.5509021212753,23.4481478838854,23.2176948932089,22.5931045840745,23.6362180495106,24.2507287097425,22.9735701075183,22.2565331882009,21.8177598898669,21.3112900164137,22.4293396116859,23.0898183112857,22.9141992864764,21.8976488526382,23.6198644675998,23.3165842507432,22.5398076297477,22.1692976270488,22.3603615173162,21.0204758026616,21.9240182365722,23.8971171690007,22.8295875856326,22.5948653295913,22.3231846174418,23.0420502451343,22.7935062102386,22.6501496166098,23.9040770382255,23.2262965988377,23.5414638612717,22.6647661308003,22.6726878427665]
["Com_11183_pos","Indoxylsulfuric acid",22.5593543187918,22.872156168033,21.6837451107908,22.9362793812743,22.7265328348325,22.6562386841979,21.8221260898022,22.1256347290094,22.0359433000167,23.0390782939664,22.784875268507,22.1368788319625,22.5823465355643,21.7828405366678,22.508654145331,21.5260207560482,22.281187486986,22.0518231643068,21.8558355443488,22.7408682729632,22.39060774331,23.2442412840517,23.4010912232529,22.7080808844509,22.6097841664694,22.3906076144816,22.8922307726359,22.8951959622573,23.3258246740782,22.2403679901259,22.8026278723135,21.5086031732341,22.9355600471186,22.1931701955376,21.8168138351889,22.7759642084658,22.2880779124435,21.4401142736813,22.372251038938,22.6721878392828,22.2434833210636,21.9837717866211,22.0193756864863,21.2229738745874,22.6411069723794,21.676183435239,22.5404349420652,22.9636190636721,22.451607498367,21.6757982468334,21.6998206692103,22.5394415653055,23.1720723450536,21.4421910316278,22.1057719767268,23.0619722347674,22.4508027736681,22.4546998244053,23.535833918869,22.1313930999001,23.0043611665614,22.3105396660483,23.7180242155873,22.8393770640092,22.8341609573293,24.256406210065,23.5253517465071,22.8337745597678,23.1172762719846,22.4844640500445,22.6620648019645,22.7941463955015]
["Com_1124_pos","LPE 18:1",28.465547783663,27.4733073055731,28.1488954305,28.0963199077793,27.9023541822664,28.183482779866,28.1871545374557,27.2269345395904,27.5681552965137,27.4123005849215,27.2823205825198,27.2884038541788,27.3579156651734,28.2209601906369,27.6001324271081,27.713085185108,27.7332841344238,28.0585409864029,28.5214036687932,27.5548309595152,28.3697082437093,27.5680566522581,27.4777042483112,26.6192497071174,27.6284715420283,28.8868177631473,27.3104022816393,27.8209625795171,27.9467359631755,28.0728845805509,27.389040120675,28.0151559354438,28.0439696131086,27.538908967107,28.1864287396499,28.202820550992,28.3495358915911,28.0424660943485,28.370096777517,27.5733880090195,27.0933639736931,28.0481251593028,27.2742247293988,28.0441863066147,28.0750632453772,28.0541188003551,28.4989657888958,27.653265517771,27.7988302981071,28.1946352926677,28.262266410439,28.8473107117637,27.6710174648693,28.6997163117221,27.368190728218,28.501041540138,27.9554097167594,27.6661952322001,26.2397985787536,27.7954727237496,28.2761994885047,27.9627144066986,27.361729662971,28.0763582224348,27.7160676597242,25.9902822618543,27.8295738253514,28.1673207760787,27.4876787853761,28.2276104307788,28.7275642825564,27.7050943717887]
["Com_11241_pos","17alpha-Hydroxyprogesterone",21.9358052594562,22.4641275102928,22.0901804605916,22.7353998266463,22.5683635332414,22.6822812766149,22.3510948643025,22.7203757422308,22.5598743930927,22.3946440817205,21.7413408452231,22.3146170949331,22.2523212523683,22.0113971559585,22.3293384703697,22.1986646220633,22.0564434228424,22.660051747681,22.4187507635145,22.4827860484964,21.8236982838605,22.0381557339242,22.4679933372224,21.4957440663427,22.8260785081059,22.3952552202309,22.5455179205203,22.7819774047938,21.8841245728007,22.2881145082747,22.4078725504402,22.3852098399494,22.0426681192406,22.1901130091606,22.7655619187589,22.3725012709123,22.8593626870358,22.5050530199996,22.4277912449313,22.8264749000414,22.7898007014713,22.2174244153024,22.3471425744749,22.4325011592207,22.604628716298,22.7461176259676,22.4175017749845,22.7455609880503,22.7265828258923,22.1789901305077,22.3008410735997,22.1281817262912,22.4960616037931,22.4279296199041,22.4582887194527,22.1610954995354,21.8957756484476,22.0336745880227,21.6152977873683,22.43899366409,22.5867027770832,22.1770369186443,22.4562887183531,23.1749040114861,22.793470300929,24.245623552619,22.2875703496574,22.9498999338981,22.331776694189,22.5158444610838,22.2849356776604,23.3529932675128]
["Com_11279_pos","3-Methylindole",21.2127937871354,21.6778946441737,21.5222999448154,23.171496938783,20.8805075942322,21.53986817819,21.8369717219419,22.8802501952001,21.3418297611833,21.7265181289143,21.1218635961567,21.0411277562742,21.1524843610958,22.2298273921901,21.3834986997089,21.3317647604878,22.5293915782085,22.1432359963853,23.0751349048031,23.2425150050441,21.6091816393353,20.8440545309228,20.9219518837085,22.7171049064194,21.2958012027225,23.4534222730315,21.9924616986507,22.1278701807406,21.4282803928178,23.7239034323013,23.3466985072279,21.0175269885781,21.0714826504439,21.446612089735,21.1542261218977,21.8300292458035,21.9163131398544,22.2168718955245,21.7001038931454,22.9081856113409,21.6250321758835,23.802094506619,21.6004294997573,21.6896134288916,21.2045427490301,21.1662234824407,21.7764341240466,21.6424643221293,22.3181962534744,21.0849216147823,21.3159415483828,22.6758622863998,22.3417740729577,24.276460314191,23.8583655293453,21.7423642934305,22.3083869993809,21.3455458437872,21.021871964648,21.7668649391464,22.7593658247283,23.3057452308153,21.4501484971235,21.9789759478217,21.6823381988044,21.4613930522626,21.8023316615848,24.0041902494639,21.5761228001234,21.8542216520701,24.1526109328209,21.1102955467242]
["Com_11343_pos","5-Phenyl-1-pentanol",21.8345293052249,22.9810350509032,20.7925793651358,21.525790872876,21.8372298656648,21.4661722382799,21.6696664826223,21.9334799764356,21.7672726695629,21.1529122958634,22.4098658267539,21.411704838996,21.8249482480484,21.355365868637,21.3201840677159,22.8459063382529,22.1872609932412,23.193580724827,21.5050518357803,22.2020701812704,21.2959793647789,24.1588467704255,22.7016761976253,20.9438960762845,22.8795928247805,22.6619865948314,21.8499256472961,22.273652062233,24.0898747805322,21.4634616103094,21.5141175202157,21.0874737283181,22.0248726088881,23.2353205026124,21.6257021517517,22.7908625706653,23.3732238142075,22.2457734199048,24.4280833578601,22.0235571535408,21.7506050480166,22.0015126598889,21.9222991673963,21.681886357064,21.8732517873205,21.447805535832,22.2455321769367,21.8966230090082,21.6484255947277,21.609704471871,21.5840174249563,21.6572889870742,22.4421877660622,22.6479691117332,21.9117424379257,21.7135691805573,22.6043578493128,21.7400830691242,21.3929589822994,22.3252150738041,21.9520147188548,21.8845160514787,21.2017983599264,21.8702221776483,22.8718941719924,21.4518977586933,21.0085040568319,22.4050327223976,21.1523158726581,21.9137115779558,21.301126457897,20.9012236597074]
["Com_1135_pos","5-Hydroxyindole-3-acetic acid",26.5766430045133,26.6288856901674,26.0026532565407,26.3514334868963,25.9570206547232,25.9825542039052,26.3891314854068,27.041739730471,26.5942252864659,25.8822651135196,25.9907212459939,25.7595329373834,26.7615715024785,26.5716707455809,25.6610772520733,26.5882416406072,27.5432236409165,26.9149582491327,26.9695681911064,26.4283615136591,26.2292365555208,25.454934185376,26.1559918537826,26.596695401395,26.7845861922881,26.6784373098746,25.6894700819675,27.4121501729345,26.3236707347041,27.2071640340447,26.5806414960452,25.6464238847686,27.0399715878863,26.3299773524833,27.5132789472626,26.5334382812575,26.8175234236173,26.7022373484021,26.9153250937076,28.912290437712,26.7418499856051,26.3752772996308,26.2061541841839,27.2878876417337,27.1425810802493,27.3750697397591,27.2748170209843,27.3352720964933,26.5381342724462,25.9789272815931,26.6996358894359,26.6126174860399,27.8617855943872,27.5250959567712,27.9329441666043,26.2730103014262,26.3837496905659,26.4881544296092,26.3531979840756,26.8739464907218,26.5232581505169,26.6780523567334,26.3179531086455,26.9653231389657,26.8986601937855,26.6589906418349,26.4965328179581,26.5438519388561,26.6844251688471,26.780184291879,26.5897557060346,26.5399823483516]
["Com_1136_neg","Prostaglandin A1",19.6800987403789,18.7993937072405,19.752002989832,19.67897412048,18.8131086847587,18.443304653945,18.9290711354178,18.7166944777973,19.1913177755394,18.9333702113934,18.1903023908075,18.8054912238151,18.9429321992477,19.8701801487673,19.1907355051424,19.0411698776247,18.7422466434924,18.3712954695424,19.9090040832801,19.3226487191024,19.3466801445471,18.7880418104442,18.7954362175139,23.3606702318802,19.4746368357452,19.2178783137627,19.8188100663295,19.2650534012646,19.8171584242918,27.1977298894637,20.9523074475236,26.2482426493596,18.6772429527805,18.6825422606709,18.7829017575771,19.0545942582308,19.5163197563005,19.0720709065168,18.9580684032884,19.6998094003044,19.1879311033774,18.6421337517038,19.103299605316,20.3406092186773,19.4641390071341,18.0549722383995,18.9682107805245,19.4326112738173,19.5222526415841,20.713059273192,19.015076039118,18.5982752662718,18.7136300760395,21.8216954432305,19.4559203436018,18.6264758395284,19.0616989474533,19.2760356800278,18.9910462335169,20.0957561141951,18.7905393980367,26.9315394074288,18.7960915190915,18.5723326729721,19.3191083531085,18.7602104132814,19.0880097196576,19.9101440986133,26.3106527309158,19.421718708623,19.4210202098978,18.6707301888019]
["Com_11455_pos","Cinnamoylglycine",18.9590904860773,19.0508739084145,18.8575568025465,18.9908372663026,18.868907612569,18.7435333566867,18.9351856240253,18.9766994508351,18.81159548831,18.8045319423929,18.7518061340576,18.7316851125312,18.5403144304127,19.000455232563,19.1008623129763,18.866773213722,22.1561302357087,20.4381300450121,19.7909266149835,18.7640790681304,18.6905771836079,18.6608817078626,19.4554594163374,18.9788617352073,18.8464313295844,19.8750570045772,18.8880064551359,18.8469771865933,19.0034114672591,19.0937269376653,19.6760684575886,18.7375632614624,19.0605510090353,18.9549087412237,18.911944993944,18.8797779337814,18.9374748302534,18.9435452821984,18.8514823489733,18.8619113340976,18.8107082524742,18.9838886403004,18.7153767091326,18.6876599577092,18.9166762276736,18.7165006092719,18.9449941149244,19.4978119991456,19.4745478140603,18.8536521374344,18.9829186926283,18.6409743725164,18.8731697612084,24.3363230339183,18.8022240671484,18.6776745715111,18.7315634688912,21.3893615575306,18.9123871894101,18.9733314884277,18.9420262357031,18.8774195131544,19.3514120402323,19.3007234977148,19.3183646399063,19.426463026457,19.2917150236613,19.3515304878203,20.5345737433052,19.2240493482768,19.262365358599,19.2709346547148]
["Com_1150_neg","L-Ascorbic acid 2-sulfate",26.1586700122199,25.8308586306203,26.1185266923138,25.6767047422312,25.9217897416472,26.4020069441798,25.4973382694308,25.838965978586,26.3488983510529,24.4985096139858,25.9198891779884,25.5642327444529,25.4796668855275,26.2738669208515,24.7005565959912,24.4141888704978,26.1164338748079,25.3268008231015,25.1926275115275,25.9810843779442,24.5875903272702,24.2766922667604,25.8635074773846,24.2670817145625,25.416478431978,26.0087392056277,26.1414531154557,25.0081721100997,25.4825536854766,25.9873413510212,25.5265884266617,26.2168842473785,26.0251466225155,25.9764909814077,24.7977562319601,25.705123942667,26.2724680379858,26.4555747449584,25.7587323071672,25.3213962402665,25.9834239586224,24.938780974296,25.7307780165941,24.6895967931384,25.7350614768793,26.79661774469,26.2235549986688,25.2896373296968,25.3114141954802,25.249181166378,24.2810188469247,24.7615693485552,25.3924396186478,24.5147266261636,25.6477043869632,25.9936472171701,25.3117267413399,25.5581152490875,24.6746138757626,25.3465413383837,25.416661617439,26.5402083767342,24.6963605428537,26.3509123989901,25.714093144129,25.1474081191691,25.5606495832624,25.4895815436998,25.097929250442,25.8008835323851,25.5185007003209,26.1268553479485]
["Com_11572_pos","DL-Panthenol",21.5834135357814,21.1199935403324,20.6692147876219,20.6987022821807,20.7227618568304,20.7426611325399,20.5066747106012,20.6909379360214,20.9493365431665,20.634547386179,20.6090192803414,20.4932664261603,21.4740673514956,21.4735091154591,23.3113651446935,21.4965974531679,21.0020169977249,21.3994540339049,20.8922917003246,20.416886896595,21.0702487958247,20.4305432961183,21.0643933197277,20.6984405721907,21.1001128467884,21.9594603395463,20.8529994088906,20.9762482063248,21.3220426786624,20.6904148233881,20.6020574148112,20.7858011877338,21.4505484500737,19.9614705999623,21.5038793458284,21.4186791068397,20.6812510590542,20.5803334985606,21.0602015959413,21.4949190735797,21.4955422373041,20.9808876408278,21.1154934586292,20.6743346082024,20.6587733672326,24.3120374913111,21.2100296723931,21.099488972305,21.5720547290975,21.0561035461572,21.7314154632803,21.3732023267709,21.2927162764039,21.1744922661792,20.4006511126592,21.2607246263196,20.4010293035177,21.218971470384,20.6016778690211,21.5943300189057,21.6680846727624,21.3598150359248,20.637320574816,21.5931490670673,20.5712803639899,20.272698408534,20.4178927385206,20.5164032454494,21.5596393525963,21.0547462814919,20.1779769849395,20.7255981596876]
["Com_116_neg","3-Hydroxybutyric acid",24.1898127023002,26.017002061802,25.6291445425878,25.1377869698259,28.9798150776568,27.9447490740972,26.0640629934239,27.954056103872,25.1171502878187,29.532963621921,29.4352839055277,27.3443326416724,28.6102580890188,24.2889097427897,26.3300573174735,23.9645658861574,26.3943177154678,25.5577648186723,26.7692746600773,27.2317227851504,28.1876522586594,29.3295723624888,29.9969356811578,29.5336238597763,28.1149327894525,26.1107902185498,29.741197769699,26.1838212189899,25.0660272149987,24.079262156478,27.7926618281279,24.3152119936424,25.2810927579185,25.1301464766013,25.612821309154,25.6526880554454,24.9319812382992,24.5976175462844,26.5664063004331,27.240491694421,25.3977464776728,26.5391752507805,25.0689747763227,24.7400200570801,26.6207733253075,27.9009537597887,25.9264762842867,26.2873780152499,24.9240882986313,24.8918639734204,24.3986861040467,28.782170014206,29.0407950298538,24.7790128328715,25.1791577637655,29.3001809960557,27.1044225945862,26.9423413523238,30.9267992607946,25.1904565344282,25.7985147200403,25.2062291219897,27.8224583186467,25.018062371068,25.2279657019869,26.130226720212,26.4625798551199,24.6922512358043,28.5596340930958,24.8025731664561,25.2787543739122,27.42856502609]
["Com_1164_neg","2-Oxobutyric acid",23.2164208878559,23.481354461801,23.6471444648226,23.325149577444,25.5807412283712,24.293829590931,23.3979457310745,25.5110795267806,23.4434198282835,25.9630110439231,25.4260106942799,24.0905191349633,25.2241876267434,23.1541583263555,23.6232868146295,22.8968488885952,23.7155140918836,23.5789978992409,23.8021012709772,24.3063206908082,25.3786739961661,25.7075770657275,26.3377719732124,25.7954122035269,24.7917842414871,23.8041957481221,25.9133730243807,23.3962138915441,23.5264652822958,23.2050195362887,23.5304037150904,23.5984832139925,23.5861894305011,23.5147121509911,23.4050619191197,23.376460744221,23.5049214067038,23.1250856892658,23.6645620001253,24.4146046369973,23.5374917591129,23.8572313365301,23.1631929595667,23.0013515663671,24.3281246703286,24.2770851337782,22.9174153993945,24.0271764348974,23.1204405033326,23.2186686331701,23.567346459046,24.3673675066698,26.2419420222421,23.1711427355752,23.4428034004402,25.6533357131275,24.0153971690047,24.0422980313219,27.044682564839,23.3702887427082,23.9426951663042,23.9098734140267,24.8983961481086,23.3065278861125,23.2755324867234,24.7526762308266,23.4972736264648,23.3676745671027,25.0995145773168,23.1244144558768,23.4878321591232,24.1689332356831]
["Com_11760_neg","3-Methyladipic acid",20.3016300638085,19.9213452836959,20.4608416603823,20.172095670257,20.0458407771091,19.8890587639569,20.3729314555963,20.3780494810727,20.8326692562278,20.3236065130813,20.1811191410871,20.0629995881762,20.3224204271946,19.9485354648021,19.8755077636623,20.5189025042953,21.863223347015,20.0052169780279,20.2960579470577,20.2528149140018,20.4116165758105,19.8680826353278,21.2455011825022,20.2593110778836,20.5949927995756,20.2464003418084,20.2435109354139,20.1846301015754,20.4540503830732,21.5293530578422,20.8714709615252,20.957219666356,20.3742208254959,20.1271897925959,20.3681173221091,20.3647804047742,20.3984684192096,20.1637165552061,20.9964886587873,19.9025915510883,20.7837127084828,20.4204464912596,20.3506272120938,20.3744217993877,20.523442277489,20.2102691845289,20.2978894226445,20.7172725051842,20.6493013171759,20.0659824124483,20.4602158604657,20.0940023233468,20.1368440053009,20.3033154367215,20.3098076073322,19.8393264583485,20.4807199889569,21.168216024276,20.8242504264542,20.2664394966115,20.142754558767,20.4352605304274,20.3166117435997,22.6504916112914,22.0740371847349,20.2494980724985,20.3705728646331,20.8680123430394,20.2773606328825,22.0949126335099,20.7107346932645,20.7861296580976]
["Com_11845_pos","Bicyclo Prostaglandin E2",21.3002387632108,23.2872233907277,20.5209092060948,22.0335631334424,24.147993107288,24.1009206261309,21.975739532843,21.3318748124449,21.6102548370176,23.1810615140099,22.5598284524149,18.7736255261563,22.6567942330662,22.4184560857421,22.3675313117825,21.7774054560549,22.2926707435639,22.0390903691911,23.260759906094,23.2518192051717,22.7197553374935,20.8419012983359,23.1579938601638,21.4021422550123,21.5118395917044,22.2233489559819,22.5729994181975,21.9979491268495,21.5873122603782,22.5184323918674,22.6717755971104,22.3633153970725,21.5129263812828,22.7505808224096,22.2673671207687,22.0431827500066,19.558279412314,23.077057389511,22.6275571444174,21.860729932974,21.8113118052032,22.5014652830048,21.855070931185,22.0483172563958,23.0214401032496,22.875287086509,22.7980417329679,21.2493210574161,21.4017615512478,21.4383422746118,21.8612088967525,22.1934658054381,21.9257594541992,22.4769922898969,21.9993825619668,23.1154594576412,21.2772759417087,21.9378839000747,21.4965544379125,21.5048281463056,21.8436564715141,21.5581121094413,22.5165004631858,22.2029636974904,22.1814056385832,21.0254707352224,22.5956149250035,22.4331866472536,21.9578409292121,22.3338613623706,21.810294252108,22.6113663361888]
["Com_1185_pos","4-Methylvaleric Acid",25.520023375891,25.6819309419476,25.6055271506854,25.7017473037581,26.0526846026316,25.5347379213564,26.4274890173114,28.9840528490079,26.2536699571845,25.8278060980042,25.8728724797971,25.8519557076495,25.6584743046978,25.6589120303042,26.2486038746998,25.8340226990035,26.4940251632067,25.8720496257898,26.1064757722307,26.0326200849693,25.7740146315928,25.8591679975432,25.7181030649298,26.2134642704365,25.8314649343111,26.4018608511718,26.1004767709607,25.7678831266604,25.9036912643651,26.3655762267556,25.8791353525188,25.6215360684669,25.8157396973872,26.102486587191,25.2510590396017,25.8628989901822,25.7089136815056,25.7349683341221,26.1368834737829,25.9880995415378,25.8719718965213,25.7644808236005,25.7074623508942,25.9192828293841,25.5479562592202,26.2331100419971,25.915518763789,25.7860482151138,26.0373211976649,25.7068088111521,26.420468956719,26.21179539452,26.2945228662791,25.9441369056173,25.711000952255,25.694222300149,25.7707855195278,26.0812880650183,25.6960919110143,26.4231892140095,25.875528269743,26.110902457989,27.2142811428256,25.6723458034008,25.9024253236615,25.9121438077613,25.7255307612731,26.0000391495994,26.1065543425659,25.7951171205954,25.6032989547377,25.7035063801643]
["Com_1186_neg","Suberic acid",23.6752928745349,24.1147622814652,24.0480563732393,23.7783310027945,23.7624108274278,24.054318152263,23.6879237531297,23.5819199151813,23.9463090952514,23.4501971128626,23.7310059258874,23.4445666464555,24.4613103990355,24.0125403828255,26.6808889067324,24.0727055962573,24.3337771721032,23.7644584933837,24.1035992257483,23.004495519653,23.6663447757723,23.6720710222979,23.7436883615451,23.8855937091482,23.632249410461,23.5476241227671,23.8653159000131,23.4431220760085,24.2002894732076,23.8391691443369,23.5143695170668,23.521200304916,23.6296789992041,24.020723314656,23.4914641252363,24.3591156493942,23.7552295822332,24.1683174610559,23.3458141557126,24.2151575057858,23.5309509590799,24.2940934442574,23.4780299520296,24.0052758987441,23.4839494303784,23.3106497851346,23.5796441075733,24.2761390706375,23.9720800817033,27.0111697368789,23.7171269894317,23.7787213936673,23.498243916368,23.8762793215038,23.428683873773,23.697352284273,23.5356843773817,23.9972207413213,23.8028658276538,24.4666983637484,24.524369053906,23.7284845813022,23.7980450152687,23.3520395087859,23.5305320569438,24.1027351030589,23.6009604481273,23.3553161643352,24.2966318084181,23.8014368384755,23.1562746588462,23.6899633896497]
["Com_1189_pos","Paracetamol",20.1822006664316,20.4880312032877,28.7226388885995,20.7440831507222,20.1929610464978,20.3275387985982,20.8079336999414,24.1177784970168,20.4049571870738,20.2469772318152,20.402118464816,20.1216812273752,20.3178499743706,20.1225243052089,20.5491256974282,20.3919091299548,20.8025639010854,20.692832345944,20.3001819515164,20.4419464443898,20.140185123834,20.4771552545918,20.0935597338751,20.267714913506,20.5482277044485,20.5074797371842,20.5396787576694,20.1519720502426,20.0620429113906,20.7432412967162,20.13746951206,20.3249947505528,20.2876426235579,20.0775146140094,20.2840587654172,20.515911478391,20.4743492035579,20.1426209109272,20.6379450941478,20.1658280216853,20.4941338875796,20.7105514665976,20.2107014103194,20.4940902024253,27.8373862828359,20.6903063820956,20.4411831539526,20.2710149817766,20.1689124073441,20.3000796605791,20.6434647862836,21.0862269038809,20.6721340771778,20.4735771541893,20.4462244559816,20.3953255839069,20.5034161338063,20.3361804675956,20.0292172651863,20.6065023870299,20.2033030029015,20.5994464886489,20.2804245649583,20.6307546739861,20.4226998103053,20.2294901259104,20.1584306652913,20.4688350137668,20.2901117221176,28.2765421441293,20.2197049624117,20.174512326085]
["Com_119_pos","Betaine",31.4344879157766,31.7187165651171,31.2155049997148,31.4659958781307,31.0282586925072,31.4392188322223,30.9674014581432,31.8435671536759,32.1894050510555,31.4653039008613,31.0580020416813,31.5718352976702,31.1831672506801,31.8779213522523,32.3677173032703,31.7355356214805,32.0868412100985,31.662315386592,32.1196582009999,31.6090760002841,31.6283649044209,31.9464685479324,31.3625817797559,32.0267471602561,32.0757934915565,31.9645320302842,31.4724074735692,32.327580670423,31.282149803766,31.665458384391,32.2648730681391,31.8699788796707,31.7760341834752,31.698292516777,31.471123683189,31.6632122092495,31.8047162559987,31.5115976871917,31.8970718393984,32.0445730894293,31.8585536522566,32.6234549880377,31.5081307945143,31.6643115040548,32.0789654254586,31.49051043331,31.9839373347916,31.9194144674682,31.878817911168,32.4419584245228,31.3580557068191,31.2333801616098,31.2901248739122,31.3450376831526,31.8666064446916,31.9320035333626,31.7486983628107,31.4499691284849,31.3187112135814,31.9650631648915,31.7720038294622,31.2199393162036,31.2987428504476,31.8575422703663,32.0639330629283,31.0139025352945,31.8044102866673,31.7322942031552,31.2908751531705,32.0333874650204,31.9716221913886,32.0916800210698]
["Com_1195_pos","PE (18:1/18:1)",26.8805187865607,26.6685492134262,27.1418787641419,27.0783614862125,26.505586575539,26.7798855007739,26.3535063570988,26.7802005514486,27.4309979587826,27.4689761241018,26.6544771054158,26.6633388794507,25.9547929645703,26.021421957239,27.2315731174173,27.1775540315393,25.8818853975806,25.5432946977815,26.3308386076057,26.119196003615,26.8033068992223,26.9074786208791,25.7366927582234,27.1925749047614,26.0218949748237,26.8599898027078,26.3354716597515,25.7813780996662,26.022067060545,26.6921872867695,26.3118827614912,27.1506526790063,26.9486673709431,27.3734900031786,26.4651615276784,26.9056601772714,27.375743742608,27.2619744995524,26.9552811185086,26.8164337438623,26.3962346928654,27.4871745575742,27.1076303774811,27.0952460836772,25.8156457130887,26.9494163925837,26.2828641973524,26.2054938533024,26.4484661845298,26.6064725374256,26.758151689778,26.8654062524864,27.761160823707,25.9617190993542,26.5333982984001,27.1073347986039,26.8213716064112,26.0643271246053,26.6555055851932,26.189483220676,26.6818248270733,26.7857050469932,26.7891310425928,26.7904408708717,26.923528398742,28.698857752761,25.3479371420301,26.9317108830434,21.7383082597686,27.2220739621554,26.9434222780142,26.3418678449117]
["Com_11958_pos","D-Glucose 6-phosphate",23.3233952618084,23.0939887003717,22.4359664494707,23.9752648133604,22.5999797779558,23.1493373304638,23.4579147011869,23.1222186533011,22.9764411395665,22.4425134059787,22.4076386944507,22.771260293196,22.4533747423037,23.0297431673404,22.9593041240371,23.3968396405975,23.4528522424539,23.1294355804072,22.7558281037395,22.6507245908906,23.3141945974723,22.8589355544606,22.3148073759869,23.0747217264698,22.4509628849914,22.4232043065676,23.6491417572531,22.9404147638648,23.3996407963565,23.8330207527105,22.8172275162897,22.807947371434,23.5740082376266,23.3291592450311,22.7832860426785,23.9767207892156,22.9679261576553,23.1871433070534,23.6776632433326,23.119075130886,23.3841648157734,23.0789058276766,23.250591350721,22.7993173639459,22.7753524275124,23.2446227837945,22.5166104526368,24.1878542360234,22.6073620696879,22.6683592823107,23.2142440964831,22.8953817609554,22.8148173529996,23.1579104833587,23.1145530724457,23.202384115942,23.0224303118422,22.2551757256171,23.0417719670514,22.8019232218698,23.2844005504704,23.9195428981355,23.8504038480903,22.8580097947464,22.8326031462947,23.5615455710844,22.8189245138797,23.2944657383193,23.0486265076838,22.8901461233711,23.0182565852922,23.3612910614081]
["Com_11984_neg","D-Galactosamine",21.4615062817399,21.0569355610197,21.270555310199,21.2455810443481,20.7514609277601,21.6421853771046,21.1110224628988,20.5822096459206,21.054024079774,20.156831041857,21.0396040849149,20.4546661467265,20.4268693557298,21.4531495922127,20.2326735996656,20.906951854253,20.4271018504364,20.73359966498,20.9575777555722,20.0958065655116,21.0449443722346,20.5468360993542,20.6953760015446,20.1530921458822,20.7468647826282,22.5619489353178,20.7141907320864,20.8980689738966,21.4312916265314,21.3426655311452,20.4815725207852,21.0185936101109,20.9293730523863,21.1671471715738,21.8012885019386,21.3340058970927,21.2750815871191,21.3991868669716,21.4703191138148,20.4958459013236,20.5198886874175,21.229090344307,18.8713178113139,21.3760058424453,20.7323916101355,20.6167667149474,22.0470503081433,21.3452231445528,21.170588847866,20.824156243805,21.1757471088844,21.5406278462774,20.4137162231392,22.0502508504128,20.4455723319493,20.834603770428,21.08708682021,21.0611080776136,19.899598697626,21.0076405293348,21.6382768664128,21.1188084689263,20.7696592410619,21.3352924139055,21.233400240177,19.9374082852988,21.213701685561,21.610059952321,21.1277900721567,21.4193680112622,21.9896037351616,20.8065516137707]
["Com_1201_neg","Cyclamic acid",18.1506579226112,17.6560073352787,20.1913249733887,22.2703973296214,19.4655129165242,17.4847781129499,17.4597899264461,17.7239206138789,20.2117890754393,19.2516410697334,18.3236833907379,18.909439814523,24.7478822257875,17.623482022238,17.0283727910303,18.6981643884389,22.3509515960509,18.7493232725074,18.5735559297379,21.2334436014175,17.5637177253655,17.8014405300019,21.6918064132175,17.8173211356257,17.5494615006087,17.2251654622461,17.2821926530332,17.6062035327501,22.2785813457123,17.3009031834769,20.3451447858159,19.909496587505,17.3373286958579,20.4034462351382,21.8037998916109,17.5560046697989,17.6180738569113,22.5483610070288,21.9448135473627,18.5156552711205,20.6533349680298,20.1621199029091,20.2970868305275,24.4870140771285,20.9635900592597,17.2645719320765,17.2415718734765,18.540156968721,20.6047168944076,19.2909979931245,17.5782886535783,19.2894089030748,21.1474837416877,19.5992128865972,18.4818688912199,17.1932504033356,17.1094688447684,18.6333549643879,17.4304647333377,18.1788830086828,21.6038172539575,19.7828838007771,17.7154139594533,18.4386044189179,18.8288286262624,17.98928252009,18.1620492884084,24.2376994575901,17.8745640193993,26.7809935441389,19.1562155036252,21.5967413394334]
["Com_1202_pos","L-Kynurenine",26.4768935691646,26.7159752455781,25.9329808207105,26.4844786652244,25.9224853363982,26.4140154686102,26.5661899857301,26.956398520949,26.6459890079683,25.7949572058239,25.9383856361936,25.7007136303365,26.7056068577425,26.5125582576665,25.8469405442813,26.4952455354059,27.5346464991886,26.8015575486299,27.0264092597253,26.6138440132212,26.4186427638262,25.7056615435925,26.0372271106609,26.540307181923,26.8723869758858,26.598802259377,25.9430853302775,27.4040013865439,26.2639468064354,27.0953300623245,26.5105383466575,25.8238477543489,26.9730604966186,26.5184066704762,27.4315475329091,26.4494199075787,26.7070217762377,26.7951291025616,27.0222616148602,28.793305292853,26.6498836585489,26.2922089382142,26.1189269092022,27.2170926352835,27.0611841437603,27.3383053963497,27.2026319330905,27.255215895459,26.5869586674913,25.9249885942606,26.5920040112516,26.5035334245227,27.79671210736,27.5338558622354,27.9185932725971,26.2186720156323,26.3263383847464,25.6313194456274,26.3665460880173,26.7627940101566,26.4326839131771,26.7802981913861,26.1915017106293,26.9574482154292,26.8684214526973,26.5529143897456,26.378664001757,26.6075420016294,26.5711620296098,26.6915049387541,26.6681577269694,26.4216650803331]
["Com_12037_pos","N-(5-Aminopentyl)acetamide",21.4683468568135,21.1896940094528,21.2567425058747,22.2142107377799,20.8022743997399,21.894851395531,23.2144772444498,21.2830167996118,21.6279899694957,22.3757946431137,21.1565528686868,22.2440846003491,20.9568471170167,22.2322031456766,20.8825148063085,23.481035805286,21.9191352040712,21.2527987498215,23.1360289759161,21.1602028779214,22.4843580122307,22.1337075732247,22.5906373539786,23.0147296571027,23.1144371165462,23.5516046602635,21.6026002616619,22.3182802911018,22.3283203979705,21.988621079068,22.4662138253216,24.1180058040392,22.2253777580009,22.3921445846032,22.4971403284208,20.8849829125265,20.5960970491024,21.6316068476679,23.501266512541,20.9820734910209,21.0146621312025,21.9292395623707,22.7530316995331,20.887812279562,22.9925083159706,23.8245412950011,21.0540268469822,22.5901484573489,21.0725365459622,22.0624244766792,23.0486349524833,21.6900996691501,22.71137062322,23.2155530074477,21.1085849583082,23.5891470631974,23.4082386206057,23.0905614967815,22.3750418528606,22.3616329980386,24.0025241640975,21.2882961787063,21.9180662151331,22.1240693129251,23.158079061875,21.5025013523533,22.9166790943138,21.0876143580214,23.9416852173726,21.9948663309647,21.2018173463157,22.8315268844864]
["Com_12039_neg","trans-Cinnamic acid",21.0874027151864,21.1831502284199,20.0009125539633,21.4655163981018,21.5511003070777,21.2140558196831,20.5851582614819,20.9774808778376,20.9631940547073,21.7424347680778,21.7487945189933,21.2074671295403,21.7520928102266,20.3473866554898,21.614997726422,20.4498693754594,21.082130356002,21.27967262606,20.7413700171765,21.7806996979373,22.0684024721136,21.9906453037601,21.9244463783298,21.4826916528274,21.4149486623451,21.1803740414461,21.5360578490622,21.6776663173149,22.2369429433011,20.7240824792661,21.324861485221,20.1103020707262,21.3046071756555,20.8184040934944,20.1487520748265,21.5180911996116,21.2390032161937,20.1845300577516,21.223583660473,21.377674319597,20.9601876591212,20.6168618714463,20.9151789194157,20.660487854005,21.355761028183,20.4754970973994,21.1920421809136,21.5312937197295,21.0088130806925,20.8552144337394,20.9113693819153,21.7180047053883,22.1632955865081,20.2889707612151,21.3814728132488,21.7364800176805,21.565512364068,21.3354158212086,22.4590002872175,20.7892151348514,21.914090009838,21.0767989832375,22.481801395232,21.2790071644053,21.3925975953414,22.3855525075898,21.8787626899697,21.0500468013948,20.8164198135265,20.3947443911462,20.939117903202,20.995580299791]
["Com_1205_neg","LPC 20:2",26.5882752136586,25.6608817346219,25.6836018412058,25.9239588418698,26.0972803306836,26.0998022412933,25.5456942672162,25.1292182163579,25.2719609474463,24.6364221276846,24.9873966247919,25.6233525347475,25.7330364374279,26.4434150412268,25.4326873971238,25.8697438985817,25.2386148798034,25.3453294625036,26.0912761614157,25.0628635394763,25.7320380205098,25.1457657513015,24.8570786917737,25.0258963888696,25.1948006656858,25.7893647252186,25.359653432629,26.0383371455139,25.741144757156,26.4698240445824,26.0266623733815,26.1310711759132,26.0608923350273,26.3914894991003,26.3625862441585,25.7012370273735,26.2071834625033,26.9467299660979,25.7999773266102,25.2762258802572,25.1513654977605,26.0218720514206,25.0821900980927,26.7023244826045,25.2822826361186,25.6257867942589,25.8976169478027,25.0930487335485,25.9523416777508,26.9765022442498,25.8220382060719,26.1926695275413,25.6282858450405,26.184199752639,25.4254808345788,24.9805028107058,25.9564034285968,25.9750771324965,24.4876553300708,25.9200633235841,25.915017780078,25.6936350941207,24.7973267944712,26.4857086489566,26.4465574468824,24.6476118878218,25.6284351442558,26.5353475269067,25.2009689060224,25.5827139094738,26.1403152525005,25.6523742334055]
["Com_12057_neg","N-Acetyl-L-glutamic acid",21.3659605276126,20.365075006957,20.9473318253388,20.7658519446178,20.2774713195816,20.3569950182963,21.0072575657843,20.7603626091473,20.4644695380815,20.7311867069148,20.8810004119811,20.6000979566627,20.2835915142591,21.5657982811378,20.8323176273364,20.8096554082627,21.1980793309044,20.9804670462228,21.2924634852902,21.0449473336229,22.1273712683481,20.9286507946795,21.2279517229051,20.6423838360639,20.7393200263287,21.7073187908976,21.0339180612671,20.9926373266721,21.4996136962449,20.6837483793377,21.1467965349117,20.9936946956786,21.1954973070845,20.7338031623733,20.6277779984681,20.5600610595607,20.4123666030879,20.6054950825957,21.0681592866357,20.6826286599116,20.3158247994034,21.1128113756668,20.9460647488767,21.0783293415115,21.1866158769239,20.7145635511107,20.8650815633754,21.6610941635633,21.5198023497829,21.0063725003331,21.1121883825954,21.4012168901939,20.595791324309,21.5949559888433,21.2406551957298,20.338889557436,20.6829569624457,21.0881393188656,20.3057608228278,20.2876441666391,21.2270504203259,22.4571229574857,21.5443481624354,20.9774447420827,21.2985351561881,21.4547103845339,21.4026405631754,20.7130445004211,20.6104442085545,21.2677296794597,22.1398431600262,20.8390170891711]
["Com_12114_pos","3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one",18.3923359591005,18.4841192971987,19.4945651900823,18.4240827095555,18.3021531733321,18.1767790490476,18.5874562521975,18.4099449073715,18.2448411076462,18.2377775694141,18.1850518175666,18.1649308180709,17.9735603623966,18.4337006669907,18.5341076584498,20.1959160618569,18.3979557703344,18.3328064410113,18.0809983745564,18.1973247380633,18.0847718742095,18.0941274934913,21.0075237233293,18.412107189677,18.2796769128146,19.3083018374007,18.3212519967925,18.2802227695723,18.4366568988488,18.4955376918869,19.1093133971084,18.9397999356473,18.4937963895015,18.3881542179592,18.3083410145726,18.313023483521,18.3707203236159,18.3767907699855,21.2972420434509,18.4821199972672,18.2439538728589,18.4171340901166,18.369625983675,18.1209057125037,18.3171307656947,20.32008176409,18.3378848350543,18.9310570475884,18.9077928777643,18.2868977135131,18.4161641432864,18.0742201812916,18.3064153177243,24.2068455715243,18.2354696967385,18.1109203377802,18.1648091744523,18.2998907172773,20.3158257898014,19.2593443844334,20.5596702780885,18.550302395053,18.7846571887815,18.7339686832282,18.7516098124941,18.8126720058986,18.7249602160952,18.7847756361444,18.6685906405487,18.7993531722883,18.8802130674745,18.7041798628468]
["Com_12214_neg","Azelaic acid",18.9731252129161,18.7638732776987,18.740457662991,18.7221370113718,18.5663788566784,18.7470831502566,18.8231547531937,18.7783953245936,19.0079418150314,18.9528029625697,18.6997658243179,18.733387598251,18.8621933597964,18.8753965314578,18.7903698676849,18.9919908552532,18.7602561014751,19.1089826942915,18.9251177099267,18.6356545876576,18.8198731543259,18.7511138335634,18.7789079582253,18.7180446193154,18.89872304856,18.2757160848884,18.855131209815,18.9136695125121,18.6608728030408,19.2435876530181,18.6020661773042,19.4013764727472,18.9118464022525,18.8073100330619,18.8397221724049,18.9441267996081,18.9657912577652,22.5516751447728,18.8336460840314,18.4318874109368,18.7626098394384,18.7473648051097,18.5656010401598,18.8547670947911,18.6760445742097,18.8509261109214,18.9446342580724,19.0386888169531,19.042966086878,18.7766143976375,19.6118089083648,18.5100318957991,18.8036041834656,18.6504689037488,18.6513794891833,18.5369339228451,18.6799298297161,18.7555401420021,18.8103002541763,18.7735812487008,18.8070415942179,18.8119602358089,18.8878993220325,18.6585100866802,18.6695256039139,18.4925678555678,18.6449227948292,18.5774405478937,18.6438178296379,18.7828439823241,18.4409139417902,18.8715290827224]
["Com_1224_neg","7-Ketocholesterol",23.5725941540417,25.4477741253201,24.6740904197003,25.6310705717068,25.0837616218661,25.9909638123366,22.3447757027744,25.6658226725025,25.3041803495109,25.3743062890201,25.7443725327451,25.553600230748,26.0014420990804,25.5518741450499,24.4534881941379,25.6253413444869,24.7041094588573,23.5803256143634,24.2179695035598,26.6666687548273,26.7922975991296,25.0701536072313,25.6619350931342,24.1208601725355,24.7133639487356,26.654926645326,25.1745580398244,25.1355404385596,26.7011136070402,25.3591963853861,25.7646354126414,24.0765963149916,23.6316040731456,25.4492285613691,24.8460624564336,25.519847997564,25.0253893691581,25.9517640105131,22.547000025635,25.5344120402479,25.3335528446054,25.5855655186953,25.5465253925825,25.3961432492324,26.6911236342441,24.5030865357724,24.8146240814941,26.4476305385256,22.2634063600813,24.2117294212999,25.4927411165747,25.5851358605692,24.1162399858161,24.152187668123,26.3146405927027,26.4558268257247,24.809744567029,25.1063017876623,23.9859881557968,24.9159196429803,26.8480875302053,25.2193356973037,24.462977071151,26.3938487151418,25.683784334363,24.3279051065575,24.4244552716363,24.5972884657593,24.1416125422968,26.2696678629275,25.1713280772704,24.8319035881135]
["Com_1228_pos","Propionylcarnitine",27.3413547633317,27.4159186347807,27.3436733458525,28.0013759062603,25.5074858230719,26.0346594516375,27.0603342698409,26.4792483560884,26.4294409936859,25.9104712383114,26.5798319763189,26.7276819773393,26.4030415321428,27.6579073731151,26.5057021726301,28.8306050889402,28.046315486053,27.9161697588738,27.7820019957775,27.3532176987017,27.3778758915524,26.4624815354993,25.6988399227855,26.1103051130491,27.7966347210821,27.8815906570672,26.4982613384937,27.8756668307774,27.5084102075013,28.3424044816795,28.3359085711037,27.7043894609697,28.2685980063009,27.951527792764,26.3549112821361,28.2986498187401,26.2686612520538,26.791093811836,27.3793315010893,27.0692591353777,27.5518797623799,26.289278515772,28.0641016621589,27.4282582858853,27.5230168146314,26.5864870463108,28.2933888347457,27.9998607604264,27.4749838959035,28.2671935666539,28.4624344241752,26.6134556424524,27.9087139351993,28.3166635268564,27.3274758867578,27.2743986720402,27.3119770306067,26.7733509725394,26.4381076978363,28.1127472751079,28.0513215942624,28.6274876179192,27.4986350750697,28.0886432644297,27.3087138458996,28.0786073488243,27.486841803632,28.488641092642,27.0750866642753,28.0971971636637,27.9052319074255,27.7066567314354]
["Com_12308_pos","Heptadecanoic Acid",22.2867090547853,22.9388324616448,21.828835736214,22.5229603428799,22.6538631964711,22.5637516181601,21.3332444953762,22.1813525757064,23.2504616903265,22.3109791539721,22.8187130031205,22.3768335861799,22.7837047610507,23.1264609822605,22.5342238109488,23.4957718392343,22.2826034400641,21.7395321880932,23.0596396593755,23.5436564632152,21.4606069232412,22.3440036821815,23.5740456038362,20.9340490217772,21.0501915547946,23.9371029792596,22.3411604756519,21.7264049234783,22.8072408568855,22.8487895282277,21.8635751039855,21.3631471746421,22.4806242052473,23.2049090658818,22.3206441699402,22.4007946838687,22.8714712179677,22.2953006265609,21.874113581969,22.3812892789239,23.8621194551226,22.6533272902423,23.0307832274497,23.422998488712,24.0307754652288,22.7497588737966,22.963418007855,22.0280863633346,21.7493847274362,22.1749839098286,23.337980307124,23.0546836142374,21.8757093323214,23.3482310420264,23.169231998713,21.7810121233109,21.6212196714153,22.754952390803,21.0991650275458,21.2599389057351,24.0339739927875,21.6117590392064,21.6533271102544,21.9168001775473,22.7272795696211,23.3727004580447,23.488801255794,22.0167070510081,23.0632611363247,23.9673411059351,22.3182083923614,21.9969728536833]
["Com_12317_pos","(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid",21.9428060625225,21.9893222001474,22.0899331813065,21.8356951328257,21.4237286702944,21.6575879164735,24.1668377964329,21.8773676498631,22.0550432172538,21.4436387010983,21.7461157033965,21.6832624786065,21.6418136740886,22.5982558933717,22.3475870416665,21.9982038547271,22.4474717089053,21.7478472647681,22.0218605402669,21.7250058237206,21.5026640004579,21.4315898488955,21.7418842311925,21.661537294111,21.681193212732,22.2400502865794,21.4922617956696,21.68788533695,21.5721372350399,22.0105464055274,21.3528531907748,22.1725142887028,21.8446994125548,21.5415349332278,21.8373192345299,22.440591907479,21.9201804344649,22.0271445736927,23.2480997602597,21.582968837822,21.7006351567823,21.771368387223,22.8081628296988,21.8062499757376,22.6159441167122,22.5513685133072,23.1836191937779,22.0102803635044,21.9495772163079,22.1510613045829,21.7710434019835,21.3685536817236,21.9856372549507,21.5292096797534,21.7243091356368,21.6474770711821,22.084372982798,20.9908897424451,21.5441432429916,21.6692492579917,22.3704680594677,21.7517187948064,21.655414313634,23.1459847839451,22.1717173297494,21.8868777396133,21.7527988062011,22.0606358738794,21.8626663509518,22.1802472300101,21.9087572544543,21.6367448997047]
["Com_12355_neg","6-Aminonicotinamide",17.0231656697625,16.9954948646266,17.220577852196,17.3773242932205,17.0004863630947,16.9867129465795,17.3946311468539,17.7078150214056,17.2839153625318,16.9676050798117,17.095619829399,17.1054592707283,17.24241705077,17.0923464042276,17.1524825664422,17.4690424263279,17.6582420928269,18.0625243465714,17.3866981709029,17.5276820063347,17.3918392990374,17.1668302326983,16.9631486908765,17.2779624555661,17.4542782945999,17.5089078024847,17.2089946454937,17.0238682676611,17.5700989031983,18.0515210043746,18.0517246599016,17.7137613499866,17.0286950018579,17.1166238512445,17.3879131084375,17.2789683506955,17.5135073772688,17.0634401974575,17.9306141457927,17.4477122634053,17.3610222094599,17.2558603045124,22.4559258415392,17.370143581478,16.9334581851199,18.1435546842812,17.3967516026138,17.7753109848816,17.3002605262343,17.3797710844971,17.4705999250003,20.9985367500718,17.9001240523576,19.3051220481184,17.4672330947307,17.4046591060341,16.9088856105909,17.2639841876619,17.4577670630278,17.9400493908973,17.2782859696552,17.7812926395822,17.8072206839629,17.8672137583213,17.1585347736905,17.4489362243682,17.0563156963563,18.1502082179929,18.0795048471027,17.1338355338197,17.449948202679,17.0546615633982]
["Com_1236_pos","Coumarin",27.8701656975283,27.7160304571119,27.3709077680263,27.2312411449831,27.5781409053675,27.5818459930515,27.6940941255474,27.7856275749631,27.9860412049322,27.44995286656,27.6690469076201,27.7433336095619,27.6194776688883,28.162621874899,27.7277581976554,27.562394889249,27.8485287621927,28.0158445650145,28.0825993138075,28.0147350758216,28.4709184783297,27.4389901239468,27.944061458006,27.4152194774239,27.8984499929259,28.0170022848846,27.5774161938287,28.228110353533,28.1137516629372,27.2802969138494,27.6108504711426,27.5327428945042,27.8878313580912,27.6711694988868,27.5794013909578,27.6698213659546,26.8477472843898,27.3034431820682,28.3148965362565,28.1162653416423,28.3274113052686,27.6732166652812,28.1280436780156,27.7010292540815,28.1860028459904,27.2924838269684,28.1047468556092,28.1666685685906,27.9712891013384,27.768076526442,27.6796517289884,27.830406931628,27.68850306188,28.0778042512053,28.2573630266192,27.9365145464929,27.3628917768348,27.564295022952,27.0929312932699,28.0684037763284,27.8144557912744,28.8891173214424,27.8643454759364,27.7027899875968,27.9117743471489,28.3590698575653,27.759055182079,27.7451406533513,27.2884278198987,28.1436163747912,28.5052294267616,27.4327466705507]
["Com_1239_neg","Phenobarbital",18.9570060813257,19.0935261529185,21.3546296529749,19.5110554446838,19.2527754517672,19.4572608369419,18.7891920403029,26.9448704253545,18.8120737735863,18.7246322429678,18.9619058809605,19.4605842154438,18.8069327187067,19.1056230165662,19.6594842966307,20.2122866228787,19.9531104648911,20.2947834655718,25.4498800360997,20.1825804908234,19.7926318259375,19.0593829480062,18.8046547338982,19.3961351244146,19.8077752609485,19.4845459784515,19.0933083999613,19.2861009433235,19.938891833302,20.4188787056597,20.589868145545,19.7389583248742,18.1570199957797,19.103943188186,18.9375419979803,19.229689060777,19.6392170870885,18.4507027319057,19.8198797402035,21.9999919343351,19.4480265131714,19.6793518931182,19.3316191990496,18.8807709107918,19.5274865295359,20.606695629118,20.1869777490106,18.95304159835,18.8504888886152,19.2802718030862,20.0113611161994,18.9148339756004,20.3434829263696,20.7196509711549,20.1605431443306,19.9940849853554,18.8665666089054,19.2157270104706,18.6426494340132,20.2950628658966,18.6560765082636,20.1012471245813,22.1213737970679,20.1865188463269,20.1730884219493,20.2180768576152,19.3651571694572,20.6310061196022,20.4615874355391,19.678467408069,19.7988926511229,19.5451960585163]
["Com_12420_pos","3-Hydroxy-3-methylbutanoic acid",18.9441974759291,19.6003281692513,19.4336342027163,19.7273353914525,22.316476302595,21.7160457166201,19.9646580273806,21.6101912466122,19.3493580023588,22.8230927702422,22.714315510352,20.8450437553403,21.9982002478863,19.5265938979924,20.2737958700655,18.9992044192533,20.6886756194671,19.7445604458199,19.9986891816858,20.8012529316818,21.26803518325,22.4598957015216,23.4659925896496,22.6384995133525,21.4343415446278,20.2474085263622,23.1947104266898,20.5167739657789,19.1860272933095,19.37399653495,21.2136376830832,19.1148633802765,19.6194744114357,18.9146031180378,19.9233597377165,19.2974385138493,19.5819710634104,19.6507010420062,20.4864215178234,21.24897503819,19.3911376296465,20.5430501053864,20.2489105189333,19.6348588212867,20.3758586661452,21.4863069245922,20.1918848035943,19.6006405948245,19.2411118888982,19.1310802336285,19.3023572678363,22.0027786591993,22.2287692267405,19.6723097817498,19.8191315006214,22.8721632373205,20.8041456764747,20.4850348932861,23.9818445844508,19.3455324911873,19.6761226753885,19.6576015641366,21.2387633350836,19.7194953714288,19.7444136832179,20.4828914455763,20.2266953631902,19.3319595710795,22.4418284763062,18.9954560674089,20.0247516768684,21.178625240703]
["Com_12458_pos","Kojic acid",20.1639978710244,20.2247392967766,20.7217843802304,20.5627835281205,22.6381397671643,21.6311794159789,20.302983183099,22.3710517323447,20.0617196355652,22.545593514143,22.4952440982313,21.4884037952712,22.1802964462134,20.4812542460631,20.0760299484823,19.8815736595194,20.3727594145415,20.2966360820972,21.0561991951739,21.5599989400238,22.0449659233472,22.6490259859286,23.4348837010103,22.4840193018193,21.6976824745782,20.8871264977502,23.1419143257531,20.5690260130007,20.0711082707573,20.1296135115806,21.289964311933,21.4036206185249,20.3369191637212,20.032318590914,20.0961667880847,20.2102645071565,20.3987159471346,20.1214783498334,20.3642937590254,21.676070463711,20.3031328547866,21.3889913107853,20.3484922995797,20.1744354423866,21.6163515388155,21.6139910149064,20.3536612514012,21.0404943603181,20.7405121843191,20.1883492482868,19.9878382482523,22.0298174906181,22.8070724031636,20.2984809181168,20.552084745326,22.7617625267312,21.2051003366408,20.9815540758395,23.9756814424096,20.3124548309208,20.6228877682808,21.3775715562139,21.9836749527137,20.1085229560119,20.504442174519,20.406860549255,20.0520759075802,20.3526227587533,21.1149732634249,20.4562853551799,21.3677678707732,20.8117955012926]
["Com_1247_pos","Theobromine",23.2827196616847,22.7222417391597,23.5171321290689,22.3306712342903,22.2805715493693,21.9781221086298,24.9372865446483,25.6736631732843,27.9099016312467,22.1570255304623,25.4858631561024,22.1776748615474,22.0195531125538,21.9717570672491,22.2857006900352,21.9859386363439,22.293559457395,23.5514133659293,21.9739244432379,22.1341090898184,21.6132850168092,21.9615027511792,26.8676070152502,21.856685276766,23.6519767793297,25.8890928320309,25.3822759465717,23.8901074543038,28.6643779286252,21.9230567131059,27.2540002725376,21.6930799195418,25.3444080034826,27.5872402500469,22.0406434759206,22.3183383904019,22.3691583313186,28.5540097913835,22.8581621617104,28.7026293190711,28.5435338993506,22.2368425883059,26.6095175343929,26.974505681524,27.693330786806,26.4496871980879,22.0503409825922,21.6874372218119,21.9271657109824,17.9715995124187,22.2818352154258,24.8609754598921,27.1030947076281,21.9365673645143,24.00420239047,21.7504250089446,21.485002597112,25.9296330699555,21.5513797857992,23.0906780229992,25.2698997076132,21.6675942628582,21.8223304343585,25.5597016873746,26.4917429736993,22.1930262454465,21.8136735435381,26.0347515287135,21.650569603939,24.0503433850102,21.5374883638824,27.3335668656694]
["Com_125_pos","2-Hydroxycinnamic acid",31.5045871453875,31.282465782858,30.99779732301,31.2490108829673,31.1641803003888,31.1813438870279,29.3206634850801,31.4060424570683,31.5940520691157,31.044723926793,31.6172091612322,31.339393515258,31.2040913069057,31.8082911340084,31.3232808220808,31.1796825989591,31.461782041102,31.6085270387712,31.6436021129113,31.5891437622771,32.399516543087,31.0226306777908,31.4750085855145,31.0174163525973,31.5388630806724,31.6299715984015,30.9112137213666,31.8400557368191,31.7342713923453,30.9340518119975,31.2890046517076,31.1324269591375,31.5071316747906,31.2123010593998,31.2121677685747,31.1386892861684,30.6193886752324,31.496132877882,31.8913988024989,31.578894128151,31.9280977642182,31.3143949286052,31.7221887213178,31.2883663597463,31.8040033239926,30.8844371225439,31.7182908997653,31.7669374191398,31.6099516906106,31.3884847636863,31.3094583726651,30.5319621011785,31.2890430885815,31.6699568631588,31.854710799172,31.5514749829557,30.9900820317597,31.1923949603176,30.6592185757323,31.4966359173592,31.4423819650332,32.5609038293441,31.5160082392867,31.3298649724988,31.9066602344045,31.9866116240291,31.4182730095149,31.3791475897305,30.9080445410214,31.7558011859107,32.1146899357258,31.1053738768306]
["Com_12528_pos","LPE 20:2",23.3581877151029,22.8948005882031,23.0521540809592,23.2439125322255,22.6272381933647,23.7318909174877,23.184388702609,21.9962281465752,22.2988816450156,21.6165624439119,22.6654496313329,22.2721418022216,22.6130581805092,22.737120965658,23.2795557378946,22.8027333684757,22.7569590711278,22.2735631770065,23.5220742541839,22.4783097568023,22.4603138834764,22.6480802448275,22.4130443554808,21.3912946402979,22.5771830443463,22.3183443842272,22.3524537813496,22.8708893248788,22.7054612050182,22.8738855475111,23.1437850917054,23.3791722531325,22.7865421459586,23.2551404257457,22.6560598588719,22.7111832732001,22.7536749529905,23.897583061124,23.4169673770236,22.3098263097367,21.8651384732601,21.5550045842889,22.5029207752237,23.7312977142776,23.1874599969464,23.2789624433317,22.8646360767624,22.0620397835702,22.0608058291925,24.1334514095475,21.846754184739,23.9199310533668,21.7153645169726,23.2587997096516,22.2531429288669,22.1986269957651,23.1932624752576,23.0203821484641,21.4306057385074,22.6266494369613,22.6481091080256,22.2546335520824,22.0674408694347,22.896958644953,22.929624709892,21.8446523622804,23.0653514949377,23.7312773306267,22.3558948597147,22.7815259626134,23.570122844763,22.5991132626542]
["Com_12583_pos","Iprobenfos",23.5483377051157,23.6174407021196,23.4504242380244,23.7269467068134,24.003484274919,24.0258679508074,23.6699206155366,23.5301409673208,23.7100256632375,23.4486243462891,23.6690933039547,23.3815324373389,23.7167797329091,23.3024976842746,23.8117651144062,23.8274918813715,23.545539320506,23.5749686545684,23.4269108257895,23.3043828108601,23.7857216013551,23.4708194741801,23.010129801388,23.1455078769432,23.2256298967868,23.489128476078,23.4555750490852,23.5709317826134,23.3579376492493,23.3913806604082,23.2500674727811,23.5565140357412,23.8981568375368,23.7287214319777,23.6158984937433,23.5636605616603,23.9610701233822,23.9754706877592,23.9518418450652,23.9109871509091,23.1935446484284,23.6052437982032,23.5979805669952,23.5887739229037,23.5085587175405,23.5909571959624,23.6102778706948,23.1794446312449,23.6384285690481,23.3527747123286,24.2167097447858,23.907202144999,23.6851513730281,23.4666116811907,23.3961705466266,23.8945637102517,22.9901784091183,23.0880723928205,23.1660588518169,23.6968558690858,23.4829737775655,23.9466343057153,22.8586464487443,23.4124242248471,23.0255954605925,23.5393817307418,23.5249119270447,23.5473418600088,23.597752616894,23.3507863189344,23.3862344454239,23.3554376715005]
["Com_12707_pos","3-Hydroxyanthranilic Acid",20.6216362011254,20.6526744033292,20.4822089689918,20.5826901595521,20.4143285268146,20.5575667136426,20.8497207956876,20.6932291516215,21.02853476335,20.2893068674696,20.4352980158257,20.2533546106186,23.6133454252787,20.3301297700945,20.5503324319602,20.6146143990947,20.6990733152372,20.4675841261637,20.2482559204911,20.5691705919556,20.362846843396,20.1852523886144,20.5079456903608,20.5181636739494,20.4519410369094,20.5208900446213,20.658541984622,20.3682538008607,20.568392588267,20.8372522894511,20.2982781418725,23.9916395825539,20.7141587488988,20.573438840976,20.5496001678156,20.5800273432654,20.6469293399797,20.4866432958364,20.8610615951347,20.5276925469765,20.3439387901947,20.5403338152793,20.4182860382902,20.2669587650804,20.3736579544964,20.2731044898109,20.4695822544854,20.7973062626279,20.7302256534895,20.514838802683,20.5356868187335,20.1331698791629,20.5978301905609,20.1578491513393,20.5721773773751,20.4523539053509,20.3772327259336,20.2862183458418,20.3521586304359,20.6493074270977,20.3988858713781,20.4514448465274,20.9202715974276,20.5999878214405,20.6326475775425,20.8004865597466,20.7964742507632,20.727960350456,20.6410573453838,20.5081443362895,20.5167600595114,20.5437141186257]
["Com_12765_neg","D-Ribose-1-phosphate",19.8728195012459,19.2969039739698,19.7369965878037,20.4599640987217,19.886218521415,19.5458459169732,20.2907839403314,20.5900041740535,19.9504023855404,19.7121737543729,20.0396650042348,20.1326262623816,19.7351050161956,19.856486725995,19.5758520899398,20.4497184910446,20.1672747108514,19.8836628675097,20.1732891353958,19.3548210396494,20.3437950631881,19.8125249892972,19.4121521739167,19.3286562324618,19.8383333844498,20.1239118378005,20.0721527942914,19.6331980423537,18.9100242086861,20.9733984891543,20.9639352749252,20.0194963464727,19.8733083207033,17.9748322003726,20.5729147528115,20.2068692159266,20.045361675338,19.3954584335313,20.0781641457832,20.0483959190861,19.7882550168266,19.9452487544913,20.5385156078548,20.0697657576778,19.9206988761612,20.0711569432993,22.4964422652335,20.2520264022777,20.3123008987827,20.175019729613,21.1005349662267,19.5873256582599,19.7845977751947,20.1934769728389,20.7763304262104,19.7990171756168,19.9369711298407,19.4114635228077,19.9631184051856,20.1713135687935,19.8384464803944,20.3304642606998,20.6340578407811,19.90863021654,19.7830434534689,19.8421924812271,20.1692032557241,18.916967755025,19.7932740851577,19.3557075330597,19.6912730391239,20.1090622635406]
["Com_12767_pos","L-Adrenaline",19.989213002544,20.1657185198961,20.0831017495245,19.9975112413636,20.956078909278,19.9200464412311,20.0656925909005,21.5174682235465,20.6270096112491,20.2724088651794,20.1446053117121,19.5864517130311,20.186439711378,20.1985078114699,19.4514090107388,20.6720463314547,20.2523311642194,19.6181252835836,20.4275132587522,20.8773883810235,20.1728883603814,20.2386319724426,20.4004829024246,20.9248960375914,20.0693577970931,20.8894845731452,20.4987119026581,20.5298496384887,20.1632379338752,24.1158834705511,20.5887916737479,20.9155137692327,20.4128866615912,19.631062811292,20.6640698423395,20.2436272792808,20.0808731116759,20.2167505536713,20.15317302239,20.3107577106066,20.0550364653366,20.3730540514681,20.1099632182352,20.6177278508756,20.2282457911378,20.2300817459859,20.5768504509333,19.3844550254565,19.3871830807679,20.6104814196903,20.2846796066469,20.0257707033399,19.9966035854882,20.2694745613815,20.2308286423604,20.2684871516631,20.3951018148565,20.5141719709559,20.1953630018774,19.9613502058195,21.152610678772,20.5372741830287,22.8148099284197,19.5628373584501,20.0217810122643,20.826840676559,20.6482553286742,19.7319686468154,20.9666468527812,20.8601717022691,20.1164097875201,19.8089102932126]
["Com_1283_pos","allantoate",27.7982197046177,27.6540584725231,27.6861430348208,28.0242872473758,27.6080301052772,27.7332466398941,27.9749650267592,27.2499341279126,26.4988990064091,27.6939459036949,28.0536665206777,28.0472186036293,27.8707872728691,28.1134313980523,28.1646276961884,28.0009849249174,28.4193585311156,27.6892808675986,28.0289636908331,28.4349423677607,28.0706791427792,26.6458701929964,28.0995529835009,27.5625546192095,26.9921658064885,28.0395771484486,27.9422971202297,28.1445179662331,27.8080779837736,27.8568888335932,27.0106171517035,27.6525604325706,26.6016558121183,27.7973554090924,27.7825997950859,27.2383360166101,27.0081787654132,28.006237989683,28.7671082468716,27.7172232961785,28.0174395742232,28.0435241783833,25.7120993203094,28.3567899449915,28.0308488673845,26.8079749263132,27.3356668831085,27.8320512819671,28.0833778148764,27.9114913613186,28.19889227479,27.2769989632948,28.0681417005516,27.1472812587115,28.0791039663975,27.9445888299931,27.8878681755942,27.674204701701,26.0454948525528,28.2762908469178,28.0368953534409,26.909238944326,27.6471290927859,27.7853828929604,26.7894145144129,27.5523186130192,27.8388668838658,28.2227023416282,27.9004605067401,27.6719401479177,27.7550021558929,27.8311835203324]
["Com_129_neg","Cholic acid",27.4269397926402,27.0441282920346,27.0303321532879,27.3345800422456,26.8821445015415,27.0676753412483,27.0106396889171,27.3730716851421,28.302448798833,27.5146809194841,26.8982896171554,26.7919756612327,26.5841399097117,27.2303057489624,29.295652300677,27.3969193300011,26.9046728415383,26.8877064756212,27.1841861385082,27.1331226488203,27.4973336162525,27.0199936059119,27.1191229214087,27.4082334746519,27.980307482329,27.0509517478754,26.3144727338082,26.7928209854517,27.0295285304728,27.6140092469584,27.2873693323859,28.6868077416438,28.9687338012977,27.056439160932,29.0339300286151,27.0711764210565,27.3646329405346,27.1041765200808,29.1603592460171,27.7120314150686,26.9483270068581,26.8921131782699,28.748467785413,26.9085433316961,27.0248905347322,26.4512727009839,27.2577923898791,29.1093260244063,27.1506175280164,28.1597793344318,27.6090834880549,27.3503492669712,27.9188089039473,28.2163947127967,27.7910736014066,27.0731086683554,27.128651980749,27.2648813933941,27.0625345817692,27.4104895783054,27.3527097428588,26.3110971334929,29.826854716341,27.3001202779278,28.5888129848642,26.4693329901677,28.4074025352061,28.8408406957094,30.5937499846867,27.2255903201444,26.6097761532434,29.2731148687823]
["Com_12930_pos","N-lactoyl-phenylalanine",22.7325950370344,22.7178199123065,22.6935859625103,22.460412470047,22.1108172806654,22.4489069469645,23.0575653079392,21.350379073572,22.043223461731,21.4632103924309,21.95102324478,22.006923345448,21.8442851353877,22.5495802041633,21.843972547762,22.1492680979737,22.7181555919298,22.3949782051146,21.6376998400203,22.5879715930014,21.8282226074715,21.7019300239564,21.7243151783532,21.0456847027876,21.5490066289796,22.3075052150473,21.6334829342708,21.8635946554552,22.3628020129773,22.2802256674284,21.4580016009834,22.0065172440065,22.1789392399093,23.1938315259589,22.0327746337517,23.3084763826393,22.3555150726211,22.414373517467,22.436965963159,22.2929989274537,21.8483134739182,21.5024847802643,22.2526100963985,22.1167231024512,21.7852319361461,22.5579096290967,21.9016871537097,22.8910911861575,22.3230847801566,21.7306250710428,22.3259372565264,22.2613033168054,21.6700388076386,22.7860613440126,22.9200747776369,21.2451604185875,21.6356376856336,21.5737980302722,21.0094282302838,22.010850602032,22.2961591718995,22.6446241733296,22.1085544146684,21.9457855762111,21.6506594627159,22.9545586848227,21.6288872112815,22.2797666544495,21.9004099399645,22.6147434354036,23.3757346578775,21.4428704558225]
["Com_1294_pos","1,2-dihydroxyheptadec-16-yn-4-yl acetate",25.6458455016763,27.0657610769907,24.9834576397036,26.1940753970876,25.6980433471221,27.0691861803297,27.0884669099056,26.4163526676359,25.9182295274468,26.5038246069843,28.209121265165,25.9128168241243,26.8311117610057,23.547016918404,25.8806661178283,26.0678408620828,27.5496601327235,27.020035307441,27.9818739811578,27.2828198032089,26.0419891779252,26.8436880684842,28.5446779463593,27.3492942007731,27.4105639416879,27.1237229247906,26.8711575104852,26.8643461832752,27.0562814819856,26.9238060425062,26.3781349631724,25.2244142149101,25.9565269121862,25.5655907354963,26.2482708627388,26.1397115817613,25.293758067911,25.2943370846771,26.8372105059679,27.0846171076124,26.2533797707008,28.0496420153046,26.6544295362455,25.864974710215,27.3759840643266,27.4046866226421,25.2369908039588,25.8172168804145,25.533055685825,25.44413660055,25.8035116578777,27.5254617545046,27.2818786481783,25.7885042268891,25.9935002251234,27.2022179941351,27.3527477512031,25.848008228224,28.2600104823622,25.9756343579801,26.4599621335278,25.0699383033268,26.5792957912343,26.2659563765151,26.0159771866914,27.2505027420959,26.7020370233667,25.6114467439697,26.3087508272989,26.3625919783905,25.1563845235973,26.1124017959092]
["Com_12971_pos","D-Tagatose",22.3183131398153,23.638032427032,23.1345527300247,23.3410643166741,23.3661141983873,23.1400947908538,23.5739376199642,23.6794289643483,23.7321982896613,23.2315449021036,24.0564970267682,23.257888399546,23.3368007101863,23.2240204043424,23.3312242657426,23.1685299185583,23.7949639896045,23.164352899777,22.8716805239869,23.4510081267341,19.8814388270472,23.1305832393875,23.5207333766286,23.2222775784954,22.9752546840296,23.2734486416734,23.369922043432,23.0346950945958,23.9372060836289,23.3600227693461,23.5504757180501,23.2617661959939,23.5763814726087,23.7597199292305,23.1044114560904,23.2019153374545,23.2959244172284,23.4824959125046,23.2847922998009,23.5449381574688,23.9360645772853,23.3146360570175,23.4329988480916,23.4937534030631,23.4251060268219,23.0322487726201,23.3298315680477,22.794179557437,23.2657424711325,23.4587110865905,23.4323498446193,23.2317495531034,23.535526167125,23.2929143466718,23.0792153790274,23.2451326348167,23.2935709154645,23.2451809415889,22.9821307704083,23.3225063043754,22.9801490985455,23.4168171430867,23.0036711735711,21.7857239656784,23.0950297097336,23.0202715837447,23.149642802665,23.3927676614061,23.2281760320826,23.2035476430535,23.0901329509017,23.6183606214321]
["Com_1306_pos","Beta-Muricholic acid",25.1439360533144,25.746409694488,25.6257279600939,26.2063624091581,25.0652291856183,25.7226246301397,25.7565902523576,25.6122182537903,26.8802156075479,26.1092596461008,25.4990524860387,26.1525534132699,26.0941160886318,25.7575062104808,27.7798497815162,26.1343413699926,26.0457284872851,25.9533609774363,25.6143724845013,25.9454972000517,26.2988174125912,25.695891314975,25.8256640325471,25.4881895954272,26.0253043944498,25.8512073481101,25.7621737500039,25.5540866205958,25.6679004742804,25.9245226198221,25.9816506642491,26.9981044243795,27.5936837039809,26.1706302046273,27.2332098313169,25.6630373194772,26.1666216150372,25.8872635140377,27.8672805274443,26.0483065399358,25.8451298964561,26.1210396975564,27.411830074941,25.7011497661111,25.9286357896519,26.2035237600714,25.5780994118494,26.9796488931563,25.3460923935112,27.0346915716295,26.2963383582566,26.3708491807253,26.7780924513453,27.2245097220269,26.6560906024677,26.4212643387992,25.6927186730642,25.6397088300653,25.6828503214053,25.588195663177,25.559913377214,25.705803135111,27.9112810403018,25.663140849379,26.6083993314642,24.5941989422052,26.1767248563694,26.9328995210235,28.7662730490226,25.7027545790267,25.3620813084695,27.3122359140168]
["Com_131_neg","LPC 15:0",29.900510129443,29.6471642315019,28.8864872851331,29.685404911056,30.4482693350147,29.2182336519005,29.0719412188291,29.2264410201236,29.0459303080636,28.4561472979748,30.0101852896474,29.1917255456886,29.3431448201213,30.4064881181133,28.8826264103817,30.1547516051472,28.6196252089185,29.0517402621287,29.9180140113696,29.3741104543916,29.6229453552117,29.5011623115746,28.4777378568554,28.9665270048409,30.2023941762482,29.6306252400782,29.5671063971867,29.7480437361251,30.118116244508,29.6267724761092,29.6099751179775,29.6746658396412,29.6877651818004,30.1587345960784,29.2457154501236,30.0726510183361,30.0036128521202,29.5130068056996,29.5178222004923,29.3853484541509,28.6008775808714,28.8524579857671,29.2727876322228,30.048613202142,29.7499069281559,29.8086003062384,30.1224145886231,29.5310109656642,29.4030023232128,30.3368602521762,29.9401637192154,29.9984310913771,29.2664247577499,29.9457165143919,29.2313806300927,29.3383462626621,29.7483003214645,28.7742549071442,29.1888980158673,30.2186779517797,29.4014140280283,29.1734012915741,28.2682752711683,30.015495151872,30.2137582823484,28.5269107787814,29.8256975392764,30.2347034036836,29.6352915575976,29.8011529260621,29.0224606727337,29.7994026899118]
["Com_13122_pos","Epitestosterone",21.8134804868776,22.2262992564311,22.3192172427716,22.0970340672562,21.8589756825636,22.5838558695475,21.4001301855321,21.7622103103658,22.8636044823194,22.1896079478386,21.7862382828773,22.23757733537,22.0001780515939,22.3467525773046,22.9793238053074,22.6756774935147,22.4786655692541,21.8445698074169,23.4196132941119,22.4184073943371,21.745066277715,22.0924310020923,22.3733366641371,21.7684013824881,22.1662328500403,22.7559974816786,22.006591264007,21.8554977567464,22.2646828286613,22.5146945826914,22.1186799184704,23.0082242491084,22.3829600553669,22.038508640632,22.7445073313847,22.2183780252129,22.5354419599271,22.2735164611041,22.3283965140068,21.883386473176,22.3427765529507,22.1845460148905,22.1960075320968,22.5563799921248,23.1178470611418,21.7163342216767,22.2350300692121,23.0363482548629,21.8238783135495,22.1519394952323,22.2655244425777,22.384319035075,22.1220805372156,23.2247955855012,22.298708779705,22.1852578042427,21.9301803063248,21.9119158332934,21.2647996171147,22.1412599918104,22.7055294507372,22.4037413541187,23.1481728618431,21.7635547468991,22.6023522588297,21.8495301908718,22.079263261162,23.196791839173,24.118895282544,23.0823092854567,22.4007511973224,22.3961834929991]
["Com_1314_pos","Metanephrine",20.3528390532317,21.73356438064,22.4657397924769,21.7983380860031,26.4058655203024,21.7239462639311,21.0968695236568,22.0569025923382,22.1313323144559,22.2569101204216,23.9557998186754,23.4366625506402,24.0119960746094,23.1244349340109,23.9910158132221,22.1545582402502,21.8788828275575,24.2288613723812,21.9486985991204,25.1170063057294,22.3756910042462,21.4940922069699,21.9563307957871,22.8164903431994,21.8119347051217,23.3228631875304,24.8051480744768,21.591341042761,23.5419442472456,22.8406591449317,25.2810584647243,24.0022453770829,20.7843289092449,21.1836177170391,22.326038391765,21.3477403811992,22.7850553293252,21.2648324825166,21.7603105247394,23.9297129145793,21.7326718174128,22.7924232853178,21.5578669383779,22.0821894655597,21.7972893525742,21.2599453321546,23.573575232419,23.2478101015051,22.5931864563279,22.5471008251326,22.6771121876306,21.7978717145303,24.0441429436207,21.6474697457751,24.2150359211161,22.4800402084205,21.4207212997842,20.4834817224119,21.2509966298196,23.0593859872511,24.0050640765886,25.7427259319224,28.5380935220367,24.8176501504684,22.4465635504111,24.5551936354487,23.3113731264829,23.0331970209655,26.7990036714025,21.5994570976876,22.8285197320765,22.0463870678503]
["Com_13161_pos","4-Pyridoxic acid",21.6271532967964,22.2450255369716,21.484951998794,21.5606375049351,23.5471831670238,21.6109976449975,21.7032296335038,22.4491835863314,21.9522558953139,21.6633068757526,23.2322533130513,21.4588527152197,22.5438811672752,21.5826053406911,21.4175177461064,22.0748109709574,22.8677644353989,22.1048557434869,21.7161590598527,21.4283896127186,21.5759042764745,21.394321622107,20.9823328770985,21.5480973534084,21.9127130230355,23.244196642521,21.900481634065,22.0311842597846,21.362071864424,22.1456490729985,21.6837059180592,21.5110238659776,21.6130400162141,22.4333979738248,21.7241461746999,21.7429332138188,22.6546052687778,21.8996016647768,21.9097140798616,22.5927234257112,21.7672295584978,21.5848221721052,22.3018055606993,22.0054690015517,21.9327211604399,23.1007902286628,21.9239300338245,22.019135528325,21.2973848941865,21.6764470167129,21.950920916081,21.5120143790484,22.011245456779,22.4138889348661,22.0105935665304,23.0060566207995,22.2796142089471,22.009964627843,21.379211959217,22.0033293010739,21.8592305734535,22.700981867082,22.2532343693753,22.5083450968903,21.7583411203879,21.6738989468885,23.9230908979232,22.0619202050048,22.4686330266248,22.1076198995312,21.9020942603351,22.3611037004391]
["Com_132_pos","L-Tyrosine",31.3913305098885,31.1624303914009,30.8826841234811,31.1648078912318,31.0517313254073,31.0659071558733,31.643907186029,31.2919771480062,31.4788495189325,30.9284417069023,31.5339439337857,31.2231008677107,31.0879423219075,31.6970421167042,31.2071419274069,31.0696622848773,31.3520456274875,31.4934841994675,31.5288319028708,31.4713706377879,32.3132436932761,30.9052696517661,31.3515596099852,30.9018380670921,31.4253741301683,31.5157415115219,30.7697682041442,31.7251183637849,31.621199854861,30.8237233596312,31.1801856009426,31.0183955537961,31.3924513060837,31.0902876729098,31.1023404014521,31.0107989703894,30.6038758547613,31.4710484621474,31.7728886194049,31.452486659544,31.8128717462453,31.2039589380295,31.6062620185068,31.1721956943689,31.6916843126689,30.7681238077041,31.6031599432884,31.6516775752396,31.4970966997468,31.2751392908116,31.2017200852262,30.9561897212035,31.1748026281294,31.5587839856685,31.7396107871263,31.4382727844634,30.8752536259911,31.0779567683461,30.5414965486191,31.3648182553331,31.3300181117112,32.4536388678643,30.4143110750069,31.214196506437,31.8213375600653,31.870803140001,31.3062193951482,31.2665923067193,30.7942572439191,31.6432366646975,32.0014126273437,30.9966349403451]
["Com_13237_pos","Tetrahydroaldosterone",22.6013727021483,21.0479287809871,20.8164100740332,23.2367238856894,23.6428827544368,23.4202864089511,22.2348503149809,21.7003868455778,21.2163840078107,19.9862858540637,22.8370770300591,21.8276418260661,21.7211680127814,20.4386725271233,22.5827622193043,20.334547527399,22.8691592561435,21.5584271732766,20.5393780706243,23.9419056502447,21.9326583153683,22.6990619241314,21.3853013612527,21.9236525827408,22.3061297517854,21.5263048839246,22.4283991993802,23.5660094372163,23.6834419350083,22.1226826679566,22.874369705517,21.2252713654548,20.6286968510259,22.2869092940251,20.761378749347,21.1424235783871,22.4804936426381,21.9996879395049,22.5380953454359,21.9593975210473,21.3140225845601,20.8118573457166,21.529784299315,21.1103845260366,22.5784809392316,23.0485088521826,20.8598790167454,19.9011574798081,20.0197833346272,21.5916944353824,20.3361328885884,22.379563717268,20.7284667605311,21.4894190445069,23.1530963755705,21.1096131173549,23.5803111971582,19.6117280166552,22.5268429992648,21.7368534333156,21.7113743618887,20.6422254589613,20.9668541245788,20.0470608013482,21.1850921570464,20.3396137414445,21.192276022789,22.3531500108278,21.7538236740884,21.0252522292184,23.5461465815985,20.380192252231]
["Com_13262_pos","Stearoyl Ethanolamide",23.7092018163098,22.7976170832569,22.5666463407101,23.0714459811021,23.8859756057659,23.5545449651359,22.7306164389146,22.7527413856733,22.9223228980512,22.1928900504276,23.026899771903,22.7317954649975,22.4423485894841,23.4385556729754,22.9210109275754,22.3923309334105,23.4280349161607,22.8059297086239,23.3715085597176,22.9632353033879,22.6983916756098,22.71805427728,22.5613848747998,21.76414856898,22.5118848782681,22.4023019846801,22.9937629655279,23.0421260669464,23.5556789999829,23.1323967005996,22.9704466654549,23.0946290004751,23.0035784121257,23.4817289156509,22.1638259087586,22.6960621041056,23.4616580394876,23.3793888529961,22.9540496547691,22.7734459112488,22.3833649988857,22.8526872900218,22.8787875303757,23.3032095530974,22.9208206343104,23.5185112400991,22.4697319331865,22.5588312175673,22.2935734905639,23.0606452262195,22.7257662346063,23.2123933870869,22.872953577711,23.4285284440155,23.0770959262187,22.3881181312148,23.5338937392513,22.1050012441424,21.8075246497118,22.9385926034111,22.2453177221215,22.2868098451205,22.9178938496386,22.620982246,22.5439095236392,21.5366946887614,23.2190291688732,23.2974373094557,23.1229430876528,22.7389902814636,23.0891289197199,22.6851032955731]
["Com_13265_neg","Citicoline",17.0658436897778,17.6315038004123,18.2734959141649,18.9081495284408,17.8684070697824,16.9653590101663,17.4754401043943,19.3143267319538,17.7535140256021,17.9279767199258,17.8148503122761,18.0768996208409,17.9193133950346,17.8657522539378,18.4312618383512,17.4370315875202,19.1982434107311,19.2562286012015,18.7047467502507,19.3002757253951,18.3715955862331,18.606936241191,16.9959819406634,17.9996327408553,18.9755820327837,18.3133775063408,21.396498838886,17.1847873640253,18.3331147162745,19.7179293731605,19.8053299180632,19.3046342404087,17.384975600704,17.6275890139825,17.086128694035,18.502871284067,19.1988238890834,17.0859979089688,19.2196378984319,19.163218641422,18.8510803308426,18.4868918988195,18.2320304531445,18.3749552163698,17.4084036443184,19.9568438117931,18.1024346334455,17.8278273445617,18.260489419097,18.7230731128023,17.4453448850841,17.9419969244666,19.7437090670879,20.017884697436,18.9068243285017,19.0831165607378,17.4574897657,18.758388119318,18.2533636540624,19.6944345664494,17.9956728959473,19.3987641107709,18.950154492269,19.4970160683316,18.3033237700676,22.1362646196175,18.0936891083248,19.9390241630446,19.8965644984549,17.1083063984735,19.1164046510382,17.5255225869232]
["Com_13286_pos","Kinetin",22.3711829304819,22.4481814488415,21.8292329478387,22.342100876166,21.5656102292784,21.6255065009545,22.0871721326326,23.0481710511592,22.1483869633358,21.9312897235277,21.4342530075496,21.8060157178441,21.4251872494314,22.4914806409069,22.8002903972008,22.7317717661209,22.1584337774171,22.3766862484529,22.1955373648661,22.0429401366106,22.4360111497288,21.4834274304659,21.2578436469874,21.8417039389053,22.244389053363,22.4614009132236,22.152830427371,22.4031672370171,22.5160076798103,21.7080676142988,22.4312136220852,22.2586654063819,22.0974945792501,22.0219992512249,22.0315444846374,22.5941745071381,21.8873214805204,21.4340673144015,22.5696472609048,22.6474750046569,21.8617581638295,21.866964732669,21.6843062963834,21.9203297028219,20.8611073422125,21.8084380760207,22.2200471448727,21.4073793245977,21.9309867988767,23.9951683130474,23.0597899205689,21.2326878592451,22.250561526316,22.3829430645211,22.8102270243033,22.3249373553136,22.1169448904603,21.8523501248828,20.6392087288078,21.8293781290336,21.8833665541191,21.79972009032,23.3815080085899,22.2353118887583,22.4606719067753,22.7368163240087,21.8338701937726,22.5890256753922,22.3313720326696,22.6899967546379,21.1035294556027,22.2238446571954]
["Com_13290_pos","10-Nitrolinoleate",20.7007065935962,21.2677244041671,21.0307679923661,21.3357256001835,20.6032094476767,20.7029817908854,20.7019480586199,21.8524259848748,21.7504132584225,20.7947834409085,21.1998128038811,20.670320692226,20.9564910045586,21.556232158783,21.7461951211897,20.8031959558291,21.3681480020124,21.4241765062517,21.0119584074589,21.644862213382,20.5280327544497,20.8147351740482,21.0568920501106,20.6320425131125,21.4850831934122,21.8465065788804,22.0160334019812,20.9975335300357,21.5457927141801,21.1245099436044,23.9144276562192,21.2519513961199,21.2453387504019,21.2793566845458,20.8870702872303,21.0497510561826,21.0612508413062,20.9050199056569,21.0714761953273,22.9490052963076,21.8260334339088,21.3833046081926,21.598338945583,21.3117804163151,21.0528727457138,20.6147427853382,22.0723327558827,20.934941648258,21.6706527303668,21.6304628516639,20.4500354825763,20.7177502017469,20.9416444338633,21.353232750731,21.2811717366625,20.6757925374664,20.6094703057347,20.6956110606018,20.4723630004942,21.5521525391562,21.7764286162279,21.5915927916839,20.6955419205651,21.0512445462799,21.2164048311843,20.7598167664182,21.8862430856859,21.8056058632098,23.9773534729813,21.3230501267516,21.8057983165379,20.9375506121804]
["Com_133_pos","PC (18:0/20:5)",31.42234529976,31.5818563719909,31.7140506338286,31.7067365291809,30.4734978789768,31.3307363977394,31.5565725773066,31.3135801450783,32.057408126006,31.6499466115055,30.4816526159563,31.3168083806664,31.5100250647738,31.1610026399687,31.7507844020932,32.072891293066,30.6679022619211,30.0610680103585,31.1083472931772,31.2010812434362,31.5806052334343,30.8892585373467,31.5844355029346,31.7050723229266,30.7930627922344,31.8051994664563,30.9642944217441,30.4426545528654,31.487724907684,31.2513940000815,31.6105953472587,31.6798193734096,31.6119269802655,31.968834094808,31.2590729783078,30.2363321405193,31.5938441298817,31.9800639250851,31.6533619149175,31.2588137636662,31.2885345283086,31.0230914099374,31.4719783172322,31.497255764686,30.513486949804,31.4594274143394,31.8649100800726,31.4252086787592,31.5722402022089,31.1189571066141,32.353345927171,31.3955266427703,31.1571800097667,30.7370252303363,32.3369406329816,31.5318458602386,31.2344851069492,31.4103913218654,30.8262670447048,31.1538279935284,31.4197856026357,31.051016314619,31.5596486275146,30.9665395681847,30.7043859449602,30.367376440138,31.0156649250279,30.7413027384422,31.5903599600703,31.3845384698922,31.4798088253918,31.4655590822707]
["Com_1337_pos","13-HPODE",25.5648884611745,27.4247244616455,28.5022023738454,26.16491641443,28.2325523734607,27.9575045889619,27.7080615041186,25.7942894794097,26.2223563534211,27.4478423473047,26.998777365835,25.1061739759174,27.8032943368753,26.6275786822356,26.1594007561089,26.1374789964702,26.5142661661186,26.752057753144,27.2402366174714,27.1823465455796,28.2160473949551,25.9980549193209,27.8195708119648,26.8104010325734,26.1861816352786,26.9104290426134,26.875125232996,26.0450763153639,25.8382364545393,26.9809567788016,26.6217435000163,25.8785751697781,26.2116921358388,27.0038317357061,27.047109422064,26.5187581640316,26.7832643649425,26.6347175730367,27.4349254991416,26.1501770176941,26.313739418807,27.6583790338456,26.364020500862,26.4213761985896,26.6546881000088,27.0329067595791,27.0328468554333,26.0334323777385,25.4247538623964,25.2065466437739,25.875870330517,26.9748142836586,26.5696757162976,26.491891500691,25.6159410300089,28.051613281627,25.9541169673933,26.1209401162604,27.0206918209551,25.3369567927268,27.0792180964233,26.9944724854869,28.4038489839643,26.7970377208546,26.2631839352079,25.8636433755079,26.2230351537767,27.4618004185382,25.7002476250743,26.7999469204329,27.287555909449,26.0675611406037]
["Com_1339_neg","LPE 20:3",26.7488148620006,24.7087810321378,24.787522373169,25.8145979057824,24.2199080293412,24.8427471651423,25.1949914796904,24.7626245571984,25.2625193953562,23.9514333399018,24.5369177990661,24.5814964587351,24.3294846934447,25.6038610519181,24.8446818720214,25.5309541267335,24.5870302338005,25.3157248973891,25.6252954138217,23.9900501418689,25.6887482261204,24.5578194395578,24.0241780265185,24.266981639631,25.371917021954,25.4120531191423,24.611101799002,25.1724093748239,25.8585632889008,25.1628844679931,24.1656181599759,25.1491515273393,26.2705737535912,25.1182457528025,25.9859612311239,26.3595616016686,26.437728665471,26.2209237682821,25.9046165096228,24.3954412634146,25.610134080792,25.2752802849996,25.0547975977941,25.5131410745347,26.0799150001504,25.3445145928194,25.532618609445,25.4285936142596,25.5167141655815,26.4064265450113,25.3539117247196,26.1101501958116,25.339224759317,26.2681368263367,25.1818507296478,24.9716043896329,25.4824140045912,24.8947281329937,23.729469342,26.0000147609804,25.5868504180876,25.0583081916747,24.3435987344686,26.0379498594033,25.4778510612649,23.8584754442466,24.6329603750272,26.3138076787332,25.4646321511294,24.8966582352631,25.3116291689482,24.6488703375969]
["Com_13503_pos","LPC 14:1",22.4112826534983,21.4340503232388,20.6665477570069,22.0407236679724,20.9604006853014,20.5058234111525,21.8237141044057,21.1055753622351,20.77287190338,21.1677110924611,21.1813992269163,21.0584719076729,21.1085391083096,21.6946189459071,21.4340657303197,20.5443125984746,21.3509379058929,21.6550831870122,21.7246034051009,21.09509502878,22.9835104796046,21.040404895532,20.4969938836435,20.7796381866784,21.3442593177057,22.427089118447,20.7857099257312,20.7776231494301,21.3884753326452,20.6933188134737,20.6030089062161,22.0780681759451,21.7963913414877,21.4231060956558,20.9742614827175,22.3135277097001,23.9084607267298,21.0401275566994,22.3623060980585,21.4271128048512,21.085931857875,21.0105725781999,21.4786438744973,21.2109285309721,21.708385079507,21.8548718328106,21.2649424181434,21.6219223873785,21.1742124602683,22.4458691413908,20.8399474429652,21.9575884993197,21.5389013433772,23.5528665127251,22.267667074972,21.771436981651,21.4327125255687,20.7490957127229,20.8701653256887,21.7284008282203,21.0471020163522,21.9467741022211,21.4130809607242,21.5829735626256,21.2758499011345,20.7150511303573,21.2428840722502,22.8103442336011,21.0976863339296,21.5090759991663,22.4320628634702,21.37588844073]
["Com_13507_pos","Ethyl protocatechuate",22.7837458320017,22.7422579682093,22.3293111935165,22.7546132973392,22.1234015815757,22.4241967112199,22.688267974696,23.4417892756373,22.8676332692127,22.3491369067882,22.9255562055021,22.4962710878083,22.654430554214,22.9181438970908,23.0495182728933,22.91660597415,23.0829428245434,23.4689480481208,23.25573493902,22.8768711297121,22.7636968184263,22.1725646999306,23.3364079742094,22.6292402287559,22.5098045586553,22.2917098205671,21.9906890091347,22.6480230920162,22.8974370088964,22.8714511641741,23.098532681192,22.2280827955884,22.9091946209825,22.0417071129753,22.9248430797871,22.9775631069946,22.4334655235613,22.6763598689017,22.7646471337377,23.8812955463517,23.493126166132,22.6581150641896,22.5099630724839,23.3308225425678,23.2632731008723,23.6492910405624,23.0244605164728,22.1997145714392,22.1468061401099,23.1255272924862,22.9770058767623,23.2570425447408,23.1176706397896,23.9522381435064,23.0625941269041,22.9008101098714,22.1447540993105,22.9044313208296,22.6235408633253,22.1900527977824,22.4632900211119,23.9208824937704,22.3172827760349,22.956409779643,22.4388907546244,22.8768561143027,21.9423797947659,22.1894266332924,21.415846198653,22.839897834404,22.7516253277915,22.2257100356743]
["Com_13574_pos","indole-5,6-quinone",21.6818269610849,23.0374662245147,23.2083894932899,23.1425639325677,22.4191578721795,22.4439415733419,21.6675630527146,23.2327888828593,22.7100961698156,23.003895324702,22.3767778429066,22.3722497070516,21.8723067777642,22.9651497936292,22.8926004158666,23.3231394502437,22.8512087890281,23.4143466670559,22.4983355318895,22.7084480005759,22.7811561825794,22.8269226949206,22.0639143250673,22.7767420613603,23.5942547060616,23.4887614962847,23.5462789657854,22.2929985630457,22.4454430917414,22.6761334310041,23.5157961988812,23.7579825276103,22.9041475148135,22.0727685227929,22.5678592393802,22.0597127426753,22.8983494122652,22.0511358378788,22.4593973950597,23.0112814635924,23.2314113338271,23.1937360929638,22.7783471941731,22.1923469238524,22.2525491698936,23.5362354215909,22.8636892568485,21.9636555883024,22.3066283398162,22.5485944572118,23.0673540786806,22.9709276539449,23.7444536171291,23.3595329083633,22.2823092622534,23.190069390888,22.5816945148484,22.5562112094639,22.8938799246155,23.5922844343512,24.0087326238412,23.4225247448836,22.215311347471,22.3383367511944,22.4798356042523,21.4614839841784,22.5072242050895,23.5765288315332,24.0042986214774,22.4537768266984,22.2150801248203,23.2903106821483]
["Com_13581_neg","Homovanillic acid",18.3905975205991,19.8916669190908,18.4286473539937,20.4682308486596,18.0437498987913,18.1499672588567,18.3574178865748,18.4345045640416,18.6455212444123,18.5964854454137,18.6723888048508,18.2809262628975,18.0515042319864,18.581498140196,19.7211534583505,19.6041982990273,20.6863051281953,18.747584619144,20.3967332314181,18.0903237333671,18.440744841301,18.154966543682,18.9804172605027,18.5850842739744,18.2553143107262,18.7703473096041,18.9447519269176,17.9301384973941,18.4092489441068,18.6656397754522,18.3081749651831,18.7305796831687,18.4182071626597,18.4351140358022,18.671400133633,20.0867972798342,18.3775893923214,20.1507869881236,18.7863054622655,18.111739506288,18.7621151047931,17.9787446371425,18.8655950313231,18.5053348134053,20.8958883707385,19.7685533873307,18.7466558548318,19.2962566528314,18.7272687915827,18.7641001181922,18.6911076128365,18.3632208646259,18.4716504007923,19.187667012128,18.3445624749505,18.3401702153277,18.2720741571243,19.21054936584,19.2177321332666,18.5895221251993,19.408576643034,18.3344294586671,18.9228380317075,18.4494208471161,18.8275286851239,18.2519334934267,18.1761373282369,18.1852857876698,18.3467407647311,18.6412886918695,18.9078747172621,19.2228389953632]
["Com_1360_neg","1,7-Dimethyluric acid",20.620176039408,17.3482685902094,21.5383430552126,17.3846356162098,17.1325645138969,17.2078983989125,21.8751338518063,24.2374283340496,25.4529512886432,17.115446806926,17.2296387206369,17.3960494678377,17.3557836206962,17.6370706241297,17.8846827948031,17.4491492379522,17.2815580731241,19.8024518891123,17.5874121047829,17.2619796832668,17.8305856279982,16.957013683537,24.6806217601212,17.2978897351203,21.0721065870605,17.7654177008252,22.1525042447374,20.4193095308496,26.6226455999584,17.4958224536388,25.6470536974113,17.3176066465911,22.6495762744426,25.5256176515389,17.3164736422645,17.8595299394569,17.4471328551376,20.965984616573,17.6244658794089,20.4621464476048,25.9909356003748,17.8080367924334,18.5197970433717,24.9590628387067,25.9280897788802,23.6758609624714,17.5517328227,17.7411554924448,17.8612874410903,17.2828437811568,17.4798546692271,21.7287537170388,25.424438773805,17.8744293901023,21.7195710636774,17.2004422179242,17.0973506381924,23.4453575341264,17.0407621256575,19.7945529480103,17.4211913129777,18.0951374864983,17.2513200261698,24.5295820951206,24.1868386069111,17.6421345349197,17.1262580528647,24.647494611494,17.036159743722,23.6707441773066,17.0834198118174,25.2578006042311]
["Com_13650_pos","Benzoic acid",22.5160722847627,22.74412157434,22.6858505479141,22.6320763595358,22.6423444880273,22.3057208577837,22.6543288606739,22.5936014740377,22.394107455376,22.3304796666183,22.9120287855158,22.8970729480596,23.1061622564681,23.8982124062644,22.6228242288078,23.3497696782071,23.2422936692946,23.6344625280128,23.5305280421176,23.6474713986062,23.6567933241596,23.8866947748096,23.621932026,23.4792682387327,23.5434586945744,23.720767470735,23.5847683834564,23.2851680748531,22.5157716844184,23.313973050591,23.1016404767699,23.1100955086836,21.9369077800571,22.6583366670679,22.420133073544,22.2518393888499,22.8678006852301,22.6426500599479,22.7260721862961,23.0016457166188,22.2685907075568,23.0632752039968,23.2638556758266,23.4471086711388,23.0928922429145,23.1214531187227,23.9174100728929,22.9450778641529,22.5126908487682,23.3483773618544,23.8577340315749,23.38875578936,23.7720286499071,23.6277359996672,23.456074639695,23.3791416459768,23.8979567703626,23.0410566780608,23.4950410301958,23.8203320630486,23.3438210731677,23.2799971740994,23.0315820313793,22.9216404072937,22.6719997107525,22.8233799356722,22.6835532781901,22.5200715822822,22.7279621704872,22.3958990621419,22.5961282170468,22.5041160839894]
["Com_1366_neg","Chenodeoxycholic Acid",21.8918800041248,20.5026629196388,23.2700096816195,22.3290992987888,21.7978535124141,24.1270879074336,20.0918214212516,22.6963876805065,20.5329435737949,23.5901142558078,20.0104596857368,23.4892423766588,19.6070239435197,21.4493875782032,21.4759845863255,24.7088395730612,19.3160670192244,20.751666019465,24.9896757372808,22.3656939050496,21.4896878048878,23.9780805023461,21.5554899183336,24.017427389693,21.7049662538705,21.0990672775741,21.5547248389029,22.3153933506565,23.6909613862764,20.0058832394718,21.9081765640692,26.7048929145344,22.0318561364321,21.1210626830012,20.8062865304105,21.606793780414,23.2326204792085,25.7800818242085,26.023862037686,22.1775903091848,20.5188634767062,23.0848400962171,21.7223070065942,21.1549824080733,25.2650806317824,20.2187324730026,23.7471341421278,24.7660669744432,23.034436281006,25.8231089063574,21.5674968771616,21.6734751402196,22.9517309578436,26.0823200358417,22.6343264780276,24.5402863853998,23.9861865065873,23.2483903245323,23.8401004334444,21.4218084901849,23.6588454165827,22.6013280156048,19.299427842896,22.0647903765422,23.7448396164899,19.7437724329903,23.0775717947364,24.4771388182491,21.2681328845527,24.0144844640444,20.4494473427599,21.6996584768127]
["Com_13793_neg","Myricitrin",16.9618273349691,16.9654384371,17.0837542764366,17.2434776525065,16.8967504155156,16.9599424975297,17.0469170031072,17.0525506654685,17.2006941640678,16.9899928094626,17.0670597622601,17.0321360228027,17.4016957365472,17.1573661651152,16.8979324874274,21.4566436310702,17.0964461927825,17.1736833417133,17.1383380948546,17.1113676590134,17.1945889097746,17.1086749593701,16.9719472785114,17.0730449904587,17.1576870403146,17.4610417506113,17.0042486722143,16.967348263692,17.1682502164053,17.1118770733351,17.0882121168984,17.647950551028,17.0571383710443,17.2475799356405,16.9029559644835,17.5050987774342,16.9347128851089,17.2525736748299,22.0421427818861,17.027419928181,17.2112790005419,17.0902010612036,17.0993618513775,17.2053821494838,17.0101877410689,18.1009896510857,17.1051016242023,17.349266632965,17.2500870534858,17.0938699409435,17.3972208326905,17.2849751533654,17.3115997839409,17.1462219141452,17.1799392300558,16.8680797010858,16.7872588347332,16.8750952552326,17.0647034407557,17.2480234096942,17.5972835235034,17.3240691909796,17.3189508745057,17.1322212097867,17.059028371874,17.431644906407,16.8873085508212,17.1633751549988,17.0443991443617,17.0206882809112,16.7981384418644,17.1975082729094]
["Com_13826_pos","13-OxoODE",21.4513432121092,22.4024606671849,22.5312382429451,22.1027018395217,23.7889438655808,23.1550421954746,22.1806108391453,21.6884391962339,21.7285153730614,22.5311803267047,22.2970795517736,21.9470391600129,22.5740063859269,22.0852134979756,22.307079636041,21.786514086235,22.1691739336942,21.4943917495683,22.5285545294511,22.5008484630748,22.049716291248,21.601883341349,22.7522348625881,21.3939520227262,21.8114238581024,22.4788662006737,22.5112864776328,21.8464273790951,21.9678530501109,21.8878170673422,22.4006836058658,21.9227794107953,21.8207966069636,22.4138741568576,22.2158706078467,22.0172055414174,22.5127941198578,22.6082417241005,22.7838083999035,21.5172783954225,22.1486038615933,22.1942429537828,22.3952435347691,22.2491838568866,22.5549732027477,22.665559030081,22.5441902802865,22.0327746616595,21.7162797297428,21.9029996115738,21.8619856146061,22.1850989991856,22.0212717811638,22.37096065134,22.3509354942843,22.6316492112539,21.6582123628668,21.9576847682998,22.0758149971688,21.2543049534737,22.4197464693475,22.2173885490474,22.5252036484501,22.3107536632456,22.5395073926943,21.9744861055939,22.4566210123445,22.5570486406423,22.334942326125,22.4501726068053,23.6621949317837,22.3445031479534]
["Com_1386_pos","Rifapentine",20.0582287139663,20.0083228713512,19.7942755367945,20.4443785863239,20.5578101206044,20.114918587101,20.1130188659698,20.2084166785234,19.8248785381256,19.7195833165922,20.0914352442732,19.6387146664224,20.4342424325479,19.9000748860058,20.8075887303297,19.7353340815856,20.0907739603277,19.7105263623257,19.7963563783358,19.7990977592603,19.5536968224908,19.8294601391123,28.4155714185581,19.9234266909429,20.0025709178451,20.0256821974804,20.0017293479749,19.9558900203239,20.1243015983085,20.1184480686208,19.9570382265898,20.1841190786757,20.7593838193587,19.9422269473736,20.443864125982,20.0084649297307,20.2081780293567,20.0052204463878,20.1894813286631,19.9317420689383,19.8789204154209,19.9112699013809,19.802556426981,20.0190948103669,19.7925791428907,19.9555806691835,20.0637279313918,20.1716572160226,20.3895912399191,20.00941436576,19.8473599132764,19.8673560348721,19.8403721715546,19.9549855057769,19.8694787662098,20.5126974039921,19.8981655657097,20.0178613335017,20.5741433900366,19.9918926222256,20.2758106904355,20.0533120139059,20.2714015304956,20.0828451807483,20.1876015807951,20.1935762802752,20.3282109635841,20.3593754837131,20.2715498265512,20.3449369389521,19.9111893348476,20.1283455619486]
["Com_13903_pos","3-Methyl-2-oxobutanoic acid",17.2738954420116,17.2453410139989,17.392267256487,17.7781181071974,17.5551910941547,17.5153655434862,17.2565983204241,17.5125365086377,17.9885090323289,17.7728165949895,17.9827394239882,17.8030437301159,18.1522673091727,18.4195847358181,18.2527069943288,18.2257703643241,18.2931710274632,18.2775995564165,17.7765696319355,18.0700586718645,18.1636677533187,17.9927393031474,17.9392306601735,23.7924005466408,18.17067408114,18.2300051704308,18.1034035139597,18.2488518608753,18.1505200879191,18.1257252837693,18.056330764755,18.5397975116651,18.3201299975065,17.9350157389667,17.6997835542586,17.4198813038107,18.0993402062739,17.9160952593917,18.0814485660579,18.2080831315376,17.8804277906774,17.5555633323592,18.2591028907306,18.0339837721775,18.1163853746623,18.1552468669577,18.1976537374274,17.3298808852953,17.9224956147282,18.1772804544477,18.5215328409461,17.8645176757216,17.9629833578865,18.1625912807256,18.0956058714512,18.3043993309238,18.0790198091367,17.8195774408422,17.8476998813578,18.287838228013,17.9974183518339,18.3707483620069,18.0719779180513,17.7410417903519,17.8920198362237,16.9200871318171,16.9749902073942,17.2432656480884,18.4108410545978,17.4141562844361,17.7552971748886,17.7501283137842]
["Com_1392_neg","LPE 18:3",25.6461406813991,24.877464904362,25.018730539523,25.3860216781594,24.1721210503951,24.1502614433295,24.7849547771186,22.5189147861391,24.4621188430236,24.6064020655288,23.5333578657009,24.1052054465046,23.0233354040475,25.2911832504596,24.075452460135,25.2764515820534,23.0552202559933,24.2732503062601,24.6767856858304,23.3196724213541,23.8095165036196,21.9626750808973,23.529225969373,22.7895855818291,24.5072925273849,25.8289097406339,22.1948256310421,23.8355633878146,25.3382082499782,22.6731113386402,22.5402201253287,24.5193574048864,25.4198192287853,25.1787488306554,25.7720198788797,25.4671138037606,25.8453659572835,24.9908724595333,25.4980380892085,22.6765619214162,24.5746101630186,24.7876452436763,24.0368546830539,24.9119117819376,24.5203925799776,23.8181730746958,25.2779840402204,25.5492464668034,25.5580482498551,24.4561388325541,25.0581162203844,24.254074913933,23.7081816294017,25.7924137174558,23.8219465081159,23.7249411100901,23.5349579611571,24.2530243892253,21.8862185488083,24.2528778122559,25.2363375946535,24.5892447466273,24.5774628953977,23.9225142209421,24.4582782241643,22.523522738694,25.1040424446931,26.3930661270875,23.4156120700361,26.0619934597824,26.2679490605097,24.4029268794381]
["Com_14_neg","LPC 16:0",33.6124088017443,33.2774487262194,33.1607575467034,33.4054569048212,33.5231203857724,33.2083118080589,33.1741371987261,33.0567096666614,33.3614438530102,32.7347282626614,33.2411605217216,33.1572211587569,33.2759359071873,33.7300785315743,32.8037132533176,33.465613555503,33.086124181445,32.9833949863424,33.3672781164732,32.9481821383539,33.2767398427506,33.1802713551896,32.5310652220434,32.761966720142,33.0343012714196,33.3087473336317,33.2031682786678,33.2981365678111,33.3321051204444,33.4300749625776,33.1568690494139,33.2330472253668,33.5361818723824,33.4252585791311,33.4729351462355,33.7446209083678,33.6152750429937,33.4912587670609,33.1869483374423,32.9875122691023,33.0132176330489,33.3164579976795,33.3261228389362,33.6082143998698,33.1555260328667,33.1428420453521,33.5093703573368,33.180277987443,33.5354510421473,33.7660952908759,33.573472849635,33.4377422310881,33.2517358009228,33.665950024302,33.1754207455698,33.0387625153399,33.3174231348595,32.9454602257431,32.5203122381494,33.3826807178994,33.4581788410895,33.1991909330525,32.8989709800546,33.5526367331537,33.4048687674973,32.0272501837757,33.3296453390392,33.6753443430228,33.4102171860198,33.4266365696479,33.0559616741297,33.6601103310781]
["Com_140_neg","Palmitoleic Acid",28.4658765170596,29.1959663439676,27.0255434416898,28.8675333688187,29.8372983770756,29.7380790087596,30.3097118324043,29.6320236794827,29.5448977216861,29.9271556292519,30.3739054616258,29.6489253520566,26.6442899941242,27.1845579294362,29.4358107196934,28.3183605785756,28.8903080997822,29.492128684243,29.8800050087469,27.2014277785215,29.5718077571727,30.2472039209359,30.2164528671287,29.6075374132691,29.4030139900187,28.1054231879196,29.6253799334702,30.0681339582164,28.9306185042167,28.1797617609677,29.1715231847909,29.0295667306504,28.9047298378825,29.0507903504774,29.135854719411,29.0706527380125,28.922607815556,26.9876084573177,29.7198306591687,29.5344489794564,29.3147107422426,29.5701046928349,29.9549687411739,28.3697224383577,30.0685037573095,30.3071064308796,28.5438107984774,28.3462752781925,28.8698569400939,29.1657975767191,28.5035598364641,29.5682835222234,30.036789602161,27.3153091654231,29.4768389610373,29.6671791947828,30.298305320682,29.7141798273152,30.5739126600427,29.1232044856971,28.4849501933483,28.0304449735915,29.662507673278,28.2157437422207,28.5429000875187,29.2042351041852,29.745509724271,28.3501479223639,29.1375595601792,28.9983650926172,27.8833419044274,29.9801625434406]
["Com_1408_neg","D-Gluconic acid",25.1317532099782,24.9062150730766,25.3331664769533,24.8452565749666,24.3428625644296,24.091546023215,25.3527217788026,25.448675433711,24.7695992833001,24.0005605244416,25.1129895912696,25.1202348705691,24.1718214072421,25.1834354238225,24.1298873957888,25.5905287239273,26.6494754282416,25.2331415950316,25.0310744784469,24.5520486404356,25.6795143358953,24.8313705357747,24.1455841306986,24.5403127680466,24.649012561734,25.57383817992,24.867068819517,24.3555151835176,24.5741348073585,26.1387899970162,24.9973171337268,24.7062681892064,25.1674982010261,24.6816626501108,25.196565680924,25.2916863515314,25.4953265301822,25.097824453979,25.4504068504469,25.6536900012751,25.1220363824983,24.9904370720207,25.4753119078581,25.3158040804063,25.2105798490168,25.5813310795117,24.9066573907591,24.8348817667088,25.2731756483374,24.7330067825907,25.8245452940684,25.2255151883838,25.0205215298756,25.6065005793377,25.1012569766317,24.2875927217718,24.8537143569974,24.7627818376932,24.6547214798833,25.1050717159573,25.1579033109618,25.4084748024981,24.7978169876913,25.6576307786225,25.209567391384,25.6464416195629,25.1124788864493,25.1621739987364,24.6562417984959,25.2351053404285,24.5026467453707,24.7863929862972]
["Com_1414_pos","D-Proline",26.5429238204773,26.2458742674339,26.3710075999341,26.6151270024778,25.7805585257431,25.9855203347708,26.8659871065623,26.5813744127729,26.1149506618743,26.1765937661619,26.3156252826253,26.8742296532435,25.9108380417957,27.4864255386095,26.8453737237698,26.5891386401383,27.1120194806032,26.5799904734246,26.6842730337089,26.7119193394045,27.1256881228955,26.5162287205677,27.0865965686553,25.9842232387858,27.1566821578916,27.0549305362561,26.3590290005903,26.9916024698302,26.5254282256372,26.8531542273349,26.685521609185,25.2721276517428,26.7299198082501,26.1085901373019,26.3149090796898,28.0583931643691,26.861934566159,26.7415537582007,28.4877716672311,26.0984238280406,26.4237952650326,28.5211999021917,26.3959344979665,27.4115507601565,27.3293237565212,26.7517897229304,27.2750782401647,26.5572578412759,27.2699956049181,26.7783134900228,26.3344648226536,26.9988484305476,26.9180720684704,27.0530129673181,26.6407433311914,26.0834999892969,26.2275966308295,26.5849334038296,25.8237790826365,27.394540803796,26.7169014789656,27.0491280880729,25.6485656417968,27.0854386276682,26.8975137920681,26.3967399185542,26.5472251226665,26.998961193775,25.9428379248822,26.2740937150007,26.3354139695609,26.3906910047953]
["Com_1417_neg","2-Hydroxyhippuric acid",21.4626133553116,24.7191832910906,20.8047378300925,24.4357260353048,19.3292776131174,19.5643618032836,21.7677708641292,20.6424438994803,25.0353711582474,21.746540931375,20.1359594016937,20.4592629712234,19.0932857863249,21.9841693958746,20.8485721166418,24.3749644114759,24.2326777646764,21.5696514964979,24.3525299860364,21.8235575906,21.4744782530416,21.0657835549156,22.2583065617978,20.4694919682132,21.6405859411113,22.7358263402936,20.9183292056921,20.162193331615,26.0809248900797,21.9850305131621,24.942784183829,22.0531850333287,21.9377402600368,23.5122843797262,21.8865153274757,25.1216123727318,22.8320002997716,24.8886543392847,21.3525971394541,21.6797887550819,25.2718097018481,21.3511362071267,22.8107254215724,26.6973062042784,24.7177234083864,24.8015139877075,23.4000878615711,22.8143183360261,21.8699082723877,20.1529810160341,21.2803654716641,20.3278409952923,21.6465118774753,24.7321805909046,23.3979864919008,21.3005854740558,22.8474637958061,24.8031558294251,21.6353363208292,21.7973750080029,24.7667164280317,22.5515509806245,22.4473084856558,23.9773308766372,24.4221987442842,19.475395388731,20.2537508827655,25.4669205105001,21.907407706761,22.8435185547091,23.7587938210465,21.0564367925829]
["Com_14193_pos","3-Methoxytyramine",20.6252062127023,20.3449801630978,20.5465674953791,20.8061816145973,20.4590440750435,19.8961686619949,20.4029902440114,20.94006408661,20.1280781614909,19.4416561465178,20.4695651434132,19.7418357025897,19.693957761153,20.350422213756,20.3617993711045,20.3071541084543,21.1350010871769,20.8136961759971,20.6386335708196,20.2723926245827,19.5004204261988,20.1161271497577,20.1441830403236,19.359554740407,19.7791873219216,20.6176683510473,20.2621800607029,20.1224115791651,18.9263708631091,23.871654427931,20.7806356131092,20.1358451948502,20.3550213814675,20.1062951999321,19.7336507722065,20.3060223192117,20.7330618545986,20.3009476706104,20.5152449238758,20.4141890145319,20.3910926129636,20.3840052166057,20.305474799704,20.4484143101265,20.5675018353408,20.7782184512772,20.2709775260025,19.0990952586165,20.7547074328874,20.2507809740874,20.7945374827932,20.2756277184649,21.0822547484617,20.5205735112305,20.8149958732125,20.3502098005045,19.750406493497,20.3609233578496,20.1322056192506,19.1964166618064,20.3000674441829,20.4502726009978,19.84513329372,21.0922125401325,20.3624946323684,21.231470790832,19.5455232136686,20.5695615688203,20.6801510007956,21.2070792178721,20.2516797388275,19.6194239538587]
["Com_14240_neg","Resveratrol",18.5673112752587,20.0679227189242,22.1472235900215,18.3919407056748,20.7837050737381,19.2284609437158,18.7342527880702,18.1607090417828,18.576240344729,18.6349244364281,18.8245051667806,19.9181296769994,19.4481668629103,18.8163321560326,18.9238812638373,19.7927326854482,19.0140650393458,20.5451332322357,19.1181606920946,19.5838420923717,21.1122209722702,19.6734567127886,18.765905549955,19.7960372928099,21.2335257490239,19.6247466838103,19.9608065455706,18.7502946323702,18.1682622782459,18.1328189774361,18.8212575497542,20.2385774068262,19.1953005990991,20.0877575005565,17.991639599437,18.679194893694,20.0110095203271,19.6703665865999,18.485184514912,17.7202680829765,18.954253312167,18.9794364713667,18.7009973463929,18.3474258263002,18.7177771944245,19.0068070381518,17.9376795615719,19.3487981925436,17.7434296919655,18.7222754295887,19.5712354928431,19.2626319031796,18.9391088402474,17.870168034094,18.1927536403138,18.6596797869083,18.6777693713897,19.1628934084351,19.2142263443693,19.7128177673785,19.0306604385201,18.6353265521184,20.0996850755364,18.9732406167556,18.2343076742516,19.4802989057089,19.9846501449377,18.8949601039685,19.0910124823491,19.4421498210108,17.9343253165945,18.2832783559355]
["Com_14262_pos","3-Methylcrotonylglycine",20.7522483852776,20.6319983892116,22.1287871141161,20.8751577599368,19.8649441635306,21.25267842644,20.7688418957274,20.3521282429497,20.7102323127576,21.4678565982524,21.9822950878331,20.7975061692663,21.0619466288762,21.8152148679145,20.5396858184529,22.0954833103635,21.1016084329319,20.9832640163801,21.9063659992029,21.5645293825572,21.6425203605235,20.1150396623472,21.2900800999227,20.5098537768399,20.4066270392949,21.503004978851,20.7163821410723,21.8348026993814,21.1155272837172,20.3513580732206,20.0740226948723,20.21905654192,20.3339601117704,20.1428973918333,20.3860090379963,20.0364025229372,20.6376053591792,20.9989177193976,23.902686255939,20.9545458099386,20.0988833157702,22.7246995579446,21.5428112217808,21.3738506899133,20.2174726427557,20.2799173990435,21.9872334782254,22.1835000388769,20.5140895541641,19.9150290864341,22.5945636477258,21.5056191410213,20.2511343667278,22.5995804702745,21.0332910748243,21.5282839255389,20.0419898427394,19.9954185022525,20.4696766016964,20.5758555061489,21.5513132944977,21.1422510328587,22.4200662887174,20.3914510336801,20.7504119298121,20.0820740788324,22.3586370873255,20.3617997501273,20.7253427186412,20.9827922868414,21.5841422960681,20.3850459279327]
["Com_143_pos","N-Acetylglycine",31.5546141182692,31.8085910731095,31.7722332829351,31.8677813589075,31.4775603271265,31.803216994418,31.660556247628,31.8857583741161,31.4495993141955,31.9419149320918,31.4850557915786,31.5289175366724,31.7232626333453,31.7828959074359,31.6538216324134,31.4709881903992,31.8166520308193,31.8331217746056,31.4092897582314,31.6067339372355,31.5403059997342,31.5125188563211,31.3257289152946,32.194197362691,31.4542732128219,31.7916062639014,32.0609158681721,32.0055079024317,31.8714149571854,31.2616716398787,31.598019014418,31.547489665153,31.7787272948586,31.36710116194,31.5054509314929,31.7698275888566,31.4585658782261,31.5710060040444,31.9229374592969,31.4836248220903,30.2732812855364,31.6314411435319,31.5649497479524,31.611516874503,31.3700490915178,31.5801585790957,31.6633754725303,31.4993945663271,31.5053294190068,31.689872995417,31.4402881867887,31.6609384588248,31.6245782120195,31.5801235897406,31.5667889098183,31.7028484936119,31.5959259844168,31.929881739468,31.5366006181728,31.7893319735412,31.4136002445952,31.9266831364066,31.5789418481754,31.7503987024858,31.1746284117017,31.5143524991894,31.6232197391012,31.6918505711762,31.4883456245158,31.4857387748655,31.6230047416543,31.5001065141747]
["Com_14316_neg","Miquelianin",17.7018066848363,18.0016455856144,17.5028641503115,17.8977911276704,17.4040604084014,17.7744029762294,17.7253917856441,17.5310882721094,17.7151844639539,17.616079185755,17.5744605345842,17.6185535036118,17.8492164985179,17.5973620861244,17.3034001143897,17.7951986628909,17.5997888886638,17.6643879703566,17.675167852928,17.7442523828393,18.0821273319325,17.5649707939828,17.5311539942183,17.5031017256311,17.9968851539653,17.7876411638992,17.5067526985645,17.7466818427204,17.5698871699058,17.5254632460418,17.5783549870711,17.6532236188556,17.5618887902952,17.832375113146,17.5916459591091,18.0862917908979,17.5412159776922,17.7124927751193,17.6347923330103,17.4781973739786,17.624219084321,17.699390641002,17.5435411215994,17.6082774577756,17.6562031716888,21.3587719497854,17.5126418812917,17.9202717736568,17.7333336965066,17.5357702300464,17.8178405655453,17.8819661031149,17.8007269376143,17.7750062797612,17.6653821055624,17.6254827579481,17.3340287245925,17.6822410444161,17.6550249065193,17.7755112078062,17.9575830664578,17.781111571437,17.8089515725179,17.7038046239732,22.0632543218557,18.2138430712124,17.793673463065,17.9409224342969,17.4548407609676,17.4973760841394,17.5368310065146,18.3542050530401]
["Com_14335_pos","Prostaglandin A3",21.737604389734,22.4826910517149,21.8248386846621,22.495587569681,22.8657295874439,21.503263207935,21.5078129695774,22.782109605709,23.8275786813714,21.4750258582854,22.2386087841736,21.7766966018125,21.3099752099439,21.9891420959481,21.6211813801628,21.9517819727466,22.0142073789528,22.1627520785051,21.6495295277778,22.2566791296922,21.8417835519449,22.4874894982714,21.9691002169218,21.8046416051943,21.1884760607273,22.3532536337479,22.4071969578932,21.2295173941952,22.2220728641966,22.423109839526,22.2345853620085,22.5193038374334,21.8635814507846,22.1379037834819,21.3228951750214,22.114635225593,22.102984101885,22.1714325081274,21.8863732064907,22.8027308668224,22.4198599658444,21.8431045426328,22.8367734080878,21.3871698116731,21.9793638096214,22.0571083259389,21.9037680747742,21.5557934480252,21.5528943795527,21.5730797351723,21.7763687192485,22.2196690559223,22.0756514092883,22.2681898927744,21.951420514115,23.1814344467508,22.3929361610977,21.8041796421541,21.9000776935177,22.4350090129626,21.7982029679598,22.3795700757088,21.6415977821487,21.936712982294,22.0424642656787,21.7543860838271,22.619850158125,22.4371447928779,22.6494479595615,21.9624309436061,21.6212372254072,21.7959264699111]
["Com_1439_neg","4-Hydroxyhippuric acid",21.2651529238881,23.6486213139762,21.1757364964783,24.3877438699845,19.3697045872757,19.9509973114399,21.3953269605629,21.5968671031954,21.7048751605868,21.1160244365057,20.9513376431265,20.4752699244138,19.614625250139,23.0052475070201,21.8502091017763,24.3463917682914,24.1913017223467,21.5599199386879,24.3220034866719,21.9064771792433,21.2541852194014,20.831155530487,21.7649446264574,20.8892670854483,21.2139246872877,22.6201185809476,21.7716559807823,20.6811473858704,21.2062364059026,21.8344792918425,21.716111973933,23.1739649420088,20.7476955309702,21.2476511474236,21.4888052639173,23.9136547696447,21.9247807976173,24.8679042305198,21.5367581100706,21.5317919907374,22.0114254368146,20.9088022664856,22.1183807227351,21.4234246700471,24.6863698775021,23.2802216405652,21.8551297098413,22.7283089855276,21.7321219423301,20.5218735730607,22.056279741288,20.4069751975859,21.8758236239761,24.074268969586,22.3865254393873,21.0612204047517,21.2992385695555,23.0589322962481,21.4850182142041,21.5290486713591,24.7217702656009,22.3894481572342,22.3011315393145,21.3103679743205,22.5664933251966,19.681290089875,20.9139687905612,21.8842283935478,22.5942538979201,22.732475558954,22.8442820953278,21.9311903684667]
["Com_144_pos","Valine",30.502731048821,30.8409281419633,30.3157153471175,31.2808276278018,31.125712629537,30.774261933207,30.9846010510563,31.049889476847,30.9597808759854,30.13936546499,30.3432800303516,30.9386922285808,30.6201307309357,31.459499176922,31.2525778635573,31.0735998097335,31.4036173837021,31.2274973298928,30.6048801671705,31.0119260996206,31.6811605901479,31.2193933892975,31.0903959933933,30.7500860573376,31.3073373169996,31.530203062775,30.3121223903369,31.4777370156962,31.2860163076498,31.1924450866353,31.1224987099434,30.5241132906332,30.955546040124,30.9366008071194,31.0172958537958,31.2997318921567,30.9626224718485,30.602544525836,31.237004023407,30.8836544817881,31.2747587155827,30.9329107529268,30.5586512072621,30.9374718047035,31.4865535211828,30.2934187917771,31.3093554253182,31.6197551112388,31.1336133501615,31.3940632470476,30.8227761835625,31.2822964098418,31.3092220459313,30.8725052996299,31.4102805693211,30.6738820488228,30.7546764449043,30.6286912004029,30.7820126042203,31.4059241589318,31.1780738129999,32.0557919840879,31.4349552086312,31.6136885634313,31.4739902026496,31.6196587308567,31.5422961740525,31.486090633419,31.0640517281073,31.2989653375547,32.0700233363011,31.2257660899105]
["Com_14405_pos","Dehydrocholic acid",21.9776373015922,22.4441046834072,21.8356138389244,22.5341970164878,22.3931219419954,22.6584833772161,21.8189727881944,22.2604853909228,23.1477448243201,21.5165157009332,22.6070522908611,21.8232104141062,22.4654367791135,22.4533440490073,22.073937283612,22.3179721658981,22.7384303001096,21.87330747229,22.9552476814848,23.7507110583212,21.759211210643,22.0996398181742,21.6639436724324,21.7063450684117,21.4086440753415,22.2380482566272,22.3210351893204,21.8457101041902,22.9829513554763,22.4467637129888,21.4563738515307,21.2361249087109,21.6754980666208,21.3444397091151,21.516734337708,21.9853091287895,22.4562247763578,23.0215723110879,22.2316010016566,22.7154554020073,22.8287131865036,21.9538334453634,22.276569017655,22.4035115293114,23.0607014662873,21.7602385200164,22.1273522706471,20.73983548921,20.7342396195596,22.0824939406115,21.7045732387057,21.967550433085,21.4326761018686,22.2798251869349,22.672822573408,21.5644029417627,22.5294547210817,21.6046127736953,21.4631095885159,22.0608976845031,21.8432815788452,21.7577974361191,21.5894134455443,20.9046323440842,21.8474571240297,21.5236426768918,22.3235180898387,21.8780798585227,22.2023995012014,22.9333860977805,21.5683697340836,22.044998519802]
["Com_1442_pos","PC (15:0/16:1)",27.636428031153,28.1910628339013,27.3820533924303,26.7932390437677,27.8668120263148,28.3646888682004,27.7657849613175,27.6580234631533,27.5217582167311,27.9885497539789,26.8126948572632,27.3781807411297,27.5735973031759,28.0874829620685,27.3280967846057,28.0562361134179,27.5907833760547,28.1473660140084,26.6306953149012,28.109664330589,27.8791004051228,27.4764666659725,27.4464988509737,27.174132657175,27.0725412991088,27.5109808108444,26.7669614183153,27.1703142077818,27.0719023644039,27.7392176339977,27.9439378400342,27.3659104110848,25.7792020142164,27.7469315237948,27.50581644418,26.2220644988401,27.771137642507,28.0586157114819,27.3683099726497,28.3694534400348,28.1117962806634,27.6018859000153,27.6353261353346,26.4948638581702,27.5072078264387,27.6607294803923,27.7957533362969,27.1653211366208,26.3709941794332,28.2582194347225,26.5344621840996,26.4395843401271,28.1920279959178,27.0975699485613,27.9887004733389,27.7087331715765,27.4726924085564,27.6892671347444,26.0979188539776,27.6459742550334,27.2517030137184,26.7928293986317,27.470121240533,27.3116756980158,27.9674486413441,27.3941511054741,26.8468063181699,27.1419534017072,27.8006493054508,27.4551169859383,27.3631629422668,26.717078549272]
["Com_14493_pos","Vitamin A",22.9925185186785,22.8800780102209,22.4188301762047,23.0373840496685,22.3188568800465,23.1894138169275,22.7930988316527,22.9492283582124,22.8866746422286,22.8865415507244,23.4922813242984,22.7471340029805,22.6480818862042,23.3152499761539,22.6381024760277,22.8093868739514,22.9309164352457,22.5912393839782,22.6632153164991,22.8847500630961,22.5928487237437,22.7498589621974,23.0088303373577,22.1158276548596,22.7443628942156,23.3643518341566,22.6771995033978,22.8693188932472,23.4969127371585,22.8728181476145,22.7813308353598,22.7540471823122,22.7775841386423,22.9045936516173,22.7245130125368,22.9117532449169,22.8872307225239,22.9329116074014,22.9512646996331,23.1980635339976,22.5964984545954,22.651998281273,22.7147336516429,22.9335942789188,23.3546472057182,23.2448481349334,22.9665796479415,20.331891660156,22.2790122007333,22.9564989663544,23.1032042562555,23.5806858010366,22.5262577759783,23.1519162475725,22.2213273178729,22.7363401402844,22.5980653936455,22.3607915300406,21.9091776898127,22.5257444130529,23.2518758575868,22.8069923130848,22.2893507066854,22.7577972495824,22.6455759286709,21.7513726674998,22.9391726004456,23.0299970955622,22.8662657299307,23.6635123832347,22.7870036434605,23.0399014857105]
["Com_14494_pos","Porphobilinogen",21.8283335130992,21.5564583202907,23.242303025815,21.7880410690198,20.6722012009787,20.8214361805102,21.9186524131904,21.9999402815721,21.3078473171343,21.133734374509,21.3582441563457,21.3796065778363,20.9678620944534,22.2159991034902,21.3578265305942,22.1717702672579,22.8539056706597,21.8031411623996,21.7723747236268,21.6716263002518,21.4347460838336,21.0121758152243,21.6854160504804,21.12606381927,21.4025240735757,22.1991508337096,21.5049943250778,21.8951406781886,21.3525735029412,22.9978528072346,22.0245121871464,23.689871894649,21.6263626907093,21.3521276592734,21.3362858867532,21.8008314901337,21.9399824346164,21.2227739722728,21.8441362614896,22.4455357786102,21.0943842395888,21.9809058170218,21.6061883085626,21.7991447914147,21.8812004216729,23.1250100904413,21.9049627123599,22.1565711475214,21.3274007421723,22.4880901737814,22.7763193792345,21.6545843512661,22.3911654712118,22.295297211684,21.6845761812922,21.4128453003279,21.1773707944762,21.7866247346615,21.1856547172889,21.8991834396705,22.2019118459864,22.8846350927971,21.2595323687685,22.4629787823881,21.6020839686179,20.8355045636719,21.3933664439262,21.5172713788869,21.3978130340712,22.470237095295,23.3585123675748,21.4937937609768]
["Com_14511_neg","5'-Adenylic acid",18.8138940116316,19.078232106921,19.6770555614118,20.1612678785873,18.4078366324442,18.5202073550157,18.7250548835378,19.1436326992931,19.8404840323998,19.0045439663931,19.7285877191418,18.9863416233765,19.1036278378412,19.4839183901954,19.760191080526,20.3940851622193,19.7722210092092,19.9934995454452,20.2902642382055,20.0829637649481,19.4808913665069,18.8637388348355,19.0466325532032,19.2987931698348,19.8250728316829,20.3664381360182,19.8321579946803,19.4442145919043,19.6538096144556,19.7469094918377,19.6185768621507,20.2731396873165,19.6902458841608,19.7546390220016,19.2962718581544,19.4851452580027,19.2581264914833,19.0374355394102,18.2464917214097,19.4896773866876,21.583565428099,18.1019139239374,20.6624360338396,19.190592495676,19.5914136947685,20.4426296595935,19.3420965113641,20.4393478294874,19.8450327425521,19.7089127594375,20.1746712557319,19.1068855749915,20.4447879636843,21.9435567750819,19.9693992483029,19.5407019859522,18.7698313579167,19.4115676721539,19.1397815353413,19.8053208422316,21.252646154891,20.1882540531502,19.2398549509291,19.7902342159155,19.2079812092438,19.1390316319362,19.3577920229009,20.6928436118564,19.8847977803386,20.3971516382874,19.0726517880814,20.251289385514]
["Com_1452_neg","12-Hydroxydodecanoic acid",21.5053934090855,21.9022373378095,21.6677892681986,21.6356073718547,21.3133083272679,21.1871133929764,24.7266724859798,21.2758831322583,21.6891595271173,21.9358381053418,21.891360219419,21.4666401435576,21.3795711018241,21.7193980216802,21.8104894881566,22.6264794913119,21.8981440283176,21.381897988501,22.0455185508235,21.7391681315198,21.775066660175,21.8502333605259,22.0680953711101,21.4814123608794,22.0580088506169,23.346296759051,21.4530888913728,21.1458508126197,21.9040526614479,23.0029806281643,22.0573787018272,24.0424934272628,21.950983358172,22.8571088976872,21.9696032343124,22.5160969810035,23.8941139711614,21.4679052700087,25.0278546040228,21.6387725674252,22.3891495301756,21.8272445893726,22.0202377629041,22.1058971355128,22.3211915038609,24.7698404948627,21.8483667789145,22.5712666932039,22.3433582514035,21.9758000124104,22.8099120641265,22.5014743949605,21.5138654058677,22.4859583679057,21.8147272609532,21.725808894707,21.5333489464937,21.7784680244463,21.6146828954036,21.6667347261428,23.9653419336105,21.8774091837844,23.744747961705,21.7356441800389,21.9860065993593,21.4540503127676,23.0864536940035,21.3766158432678,21.5015342031633,21.951753009994,21.6120398381593,22.1105232269466]
["Com_14527_pos","Nicotinuric acid",21.4110839156741,22.3875737879109,22.5092503410494,22.539333774301,22.9358285703054,21.8060641132368,22.6499071597272,22.0827579822709,19.3981631325065,21.0452418116954,20.7564922365206,21.5273010215901,22.4882508942068,22.9050920094999,21.181623160357,22.2712960651712,22.8285162900221,22.9159101593313,22.0469285277164,22.958509797702,22.706777774088,21.3711274343828,18.9406337946532,21.0337089822615,21.8372752777347,22.8057937612523,18.8491100419016,22.5622839567528,19.10427232695,22.3488905354753,19.0833086404802,21.2066022188023,22.8155374753101,19.3169393863691,21.9557574900219,22.4066912101699,22.214214448228,22.7984441456957,23.44992668657,22.4968235321797,18.9877271977816,21.4539597352233,22.2663808523306,21.9585660993928,22.6927385352517,22.0388058444091,22.1891647096207,22.1803895629058,21.2627981127054,21.2260007429669,21.9840144335188,22.1999610867068,23.2087205847848,23.587095108032,23.7615118475311,21.6023904980395,21.2498999379104,21.8465143432937,20.5283511471097,22.5102510346081,20.0225422017441,23.7628339882365,22.0398327779135,21.6312175027499,21.1006565366585,21.1568452664632,21.7777189366291,21.557201120833,21.3383739808015,22.4123674593392,23.12345724537,19.2340438659365]
["Com_146_pos","Proline",30.7096728871609,30.6066482951556,30.8591623679253,30.8391174171761,29.667619202901,29.8803983296967,30.729554092963,32.2937942908556,30.0778299825788,29.5756988204179,30.1589914373823,30.242230872061,30.1539293850686,31.1464118639525,31.3249067847086,31.0982131856439,31.3513032726494,30.5471254168592,30.628071915458,30.3645949866841,30.8252793844651,30.3975002970267,30.6777385575087,29.852366220635,30.6090475347375,30.8343230333309,30.6123249279687,30.6598741507878,30.9258593727642,30.6535994791255,30.8062441476917,30.5849663291215,30.9475791394771,30.4993009060673,30.750580458141,30.9072949389459,30.2844277304756,30.097247184206,30.6160771582639,31.4630109244206,30.8730794360731,29.7766092605593,30.473452289271,30.2662955036265,30.6298440069323,30.9022963518298,30.7695008475109,30.9450326652996,30.7648577980569,32.2734232456805,31.3668714092586,30.5245990610615,30.4722120976084,31.0176980878612,30.4354955070391,30.0741213186254,30.2266450241533,30.3239980563871,29.297101845422,30.9088486159112,30.9481673752946,31.5991573138738,30.4133843951586,31.053520348017,31.2194283466897,30.6800400938382,30.9235461103441,31.2143206240557,30.2597319077411,30.9639164995668,31.155511817412,31.045460564754]
["Com_1460_neg","LPC 17:1",26.3420338259245,25.5005407445996,24.8810887601636,26.0289810354725,26.0234712080132,25.3753657772236,24.9718266027741,24.9744307223581,25.1412420200097,24.9580149905104,25.5183074652123,24.9954526339121,25.2104862106994,26.4264905803244,24.6269641884262,25.8521196443878,24.7213892985394,24.8979774823361,26.1762177229923,25.5039663476458,25.6049509223916,24.9818557938201,23.9317751782146,24.639509231887,26.2064545948963,24.8546804327751,25.9069674443532,25.7568926503028,26.33414449571,25.0095461283701,24.8509081163575,25.8384765822443,25.5375419046018,26.4905255235161,25.7401406832303,26.6020299370097,26.1944726103123,25.580190682079,25.5888190931872,25.2052136714213,25.1025324416082,25.6397236437596,25.4479413651503,26.1814728598044,25.3793409940651,25.6338968833357,25.7567413526337,25.1377560964677,25.8434115330093,26.4371190109469,25.8040909617048,26.2167816839739,25.4472640290615,26.1824806834837,25.0306124774809,25.2034390034676,25.5293885471328,24.6458567846357,24.6764858878233,26.4448411683309,24.6708484482113,26.1259058043598,24.2975669658942,25.9804154063741,25.7313135135845,24.2494583892836,25.4738565212675,26.573197105955,25.3275181013926,25.4343687143288,25.0818718474352,25.3197989078544]
["Com_14614_pos","5beta-Androstane-3,17-dione",21.3508363618689,22.3303442727841,23.110841629968,22.9858249389657,21.6633896487437,21.394851105386,22.0633749410498,22.7463258632934,22.7411117063021,21.4866599139189,23.3031393135612,21.5067753460637,22.3410813197231,21.2725532038927,22.4576472058117,22.5202681695026,23.0920761591867,23.7355836817329,22.1010740272712,22.7313515283842,21.148819076703,21.5869446583674,20.5801419025783,21.0425766574754,22.0691123637047,21.4500564621656,21.6891956319047,23.3660209115404,21.79048686483,22.6929060847489,23.7011570122559,20.6208639238242,20.9149193972934,20.8506338182161,23.5684544253822,23.2665846273321,21.9913885050908,21.919725651801,21.8363153862497,22.5436511135179,22.9985728187865,21.7895747077208,23.6372307792163,22.9355232390756,21.8288009874351,22.1875882901838,22.4611198475756,21.8310293158563,21.0931236004146,21.9240884614157,22.6428239944924,21.3043834275457,23.4891910336186,22.7427922499597,22.319050314531,21.3822062194139,21.7758493023214,21.4254132823447,21.1188837223627,23.1857044760872,22.11499583155,22.6480933591071,21.6949503270803,21.5253992300833,21.5831268632704,23.2698265946199,21.6199636180875,22.6491482442241,21.7680829406923,22.302119339903,21.7045972159531,21.5858150749464]
["Com_14626_pos","Methyltestosterone",21.9951254843272,22.3672164710935,21.7653107302693,22.5664937402535,21.6997015580216,22.1520285256025,21.9485520360309,21.8953127974924,21.7223732521703,21.7867230631742,22.0346593882132,21.9271484125518,22.4341224779079,22.7759822288595,21.6937870113277,22.5153714546893,22.8043737188877,22.3707142176121,22.0034922744168,22.3352905594413,21.9035093171445,22.980584896743,23.1082882658043,22.5161395663959,22.7062677851745,22.6460451595407,22.86871781266,23.5205089713377,23.1383621648633,23.1038282296756,23.140562466519,23.1559573506379,22.3293568821456,22.0747042199132,21.9303930164869,22.2557655227988,21.7365447432495,21.865576258052,22.4946996849484,21.9584128997855,22.1595689660017,22.3599535255156,22.1493660810522,22.4695206823426,22.4705001749939,22.440330692064,22.8548700253066,23.725505909777,22.589424165424,22.6290972717813,22.6283944352238,22.449153142856,22.4287495607129,22.9886974013204,22.9842194417267,22.4337826680752,23.4991977823554,22.4547813549449,22.5052892542672,22.7119711667243,22.6699400804309,22.6649897804491,22.7614621982638,23.1073344922721,22.5586153220384,22.7524409484997,22.3592828900348,23.0849390182242,23.2790258247544,23.3320219375596,23.0058033840484,22.8188434596714]
["Com_14691_pos","8,15-Dihete",21.9039896083067,22.650730352348,21.7928350057532,22.3448174998161,23.2220819052839,22.7693326349196,22.72479232064,22.9769378763558,22.9374563311802,22.2219586949143,23.598668372747,22.5331732514213,22.6369575751567,21.4675778751389,22.4464965326885,22.2532836204209,22.4545389440529,22.2984176254832,23.0582709366879,23.1093362101222,21.6803316139034,23.7227141115653,23.4714883592549,21.1286575378346,22.0053681116162,23.3246820178308,22.6150580331278,22.4707698929571,23.4729982619892,22.0590079510126,22.8314801445006,21.3257221823473,22.3342453712239,22.0225482629161,21.9726747855754,22.4578570030728,22.1222544949727,21.7757224645444,22.3224018359044,23.4383974690844,22.3222969623459,18.9671242062951,22.647255563506,22.3632323368077,22.8793037462537,19.6918938214906,22.2704545415874,22.5092762872535,21.7715562217951,21.5131203349986,22.1525287485998,22.0801673802139,22.0903039402416,21.8689453268257,22.1485466003568,22.2061621843272,23.0507188964505,21.8881804409274,22.1466849146885,21.614041558576,23.1384753497101,22.2275935189284,22.5518207148275,22.375664205707,22.3875431607509,22.5877949869527,22.8295807201575,22.0005487043193,21.8568590662539,22.5661706892925,22.4713088223689,22.5811080916588]
["Com_1482_neg","LPE 22:5",25.7928736124366,25.0237215919407,24.5455902822641,26.2928354584099,25.2810365747692,25.0213015923722,25.1181930477876,24.9756126370347,25.2136377576094,25.1427612757441,25.9068438495081,24.620281894079,24.8959354466375,25.2703572874241,24.7437839971743,25.000024537846,24.7176851380914,24.6982060768705,25.9915062034491,24.2334145566519,25.6809282297576,24.483879215523,24.1839250037649,25.1386634297686,24.9998135204889,24.6284835134763,25.0664743850968,25.2700948292202,25.935520242165,25.1014684007282,24.6943070460537,25.055232194382,25.5963091352864,25.6867320241065,25.4974829265367,26.0993984436151,25.9210398327523,24.8245096050595,25.6414333810145,25.1678192481262,25.1202690776304,25.3463519015078,25.0716942005803,25.5408370220574,25.2950711712853,25.4570222406812,25.1527576123031,25.4483644561004,26.0130872019835,25.3338477117074,25.2498640419817,25.5351097303332,25.0785306833731,25.9753546265742,24.4804005110468,24.7310441091873,24.7615652664141,24.2650672940488,25.3389703678625,25.3655279366071,25.0911280585855,24.9216417299377,24.9378975592146,25.3810762611475,25.1287701836116,23.318899422637,25.1598743124841,26.5510102405822,25.2787892659312,25.4824349024682,24.5358126513123,25.1912369310511]
["Com_1484_neg","Succinic acid",25.8998057228281,25.5022739222722,24.9475163544707,25.5399222626351,25.6256140681237,26.3561786470404,25.732003607185,25.4637226729247,25.3317931756664,25.3310853198397,25.8086009015826,24.9387925555994,25.6080947101625,25.3683428871903,25.0362046768065,25.1232739345258,25.8585711869296,25.3015446234376,25.8222572285116,26.2883948814094,25.4683343270978,25.2809587007076,25.2347703654375,25.9360883984997,25.9787181532181,26.301684945036,25.9925038554939,25.901574370769,26.2721442570967,25.673581917632,25.8518852602539,25.0996129928723,25.5180272088226,25.636680147021,24.590170950044,24.8349281075683,25.6687222978622,25.6022022211651,25.8711141239662,25.6887023831786,25.0549585975682,25.3358772885299,25.8151478044087,25.6672197902998,25.7236082785735,25.5705576677725,25.425112560354,25.0714888565924,25.6603556925791,25.3675239957814,25.0868755401776,25.8211675498065,25.1126793519261,25.4483487175303,26.5168984964652,24.9829955306999,25.7367712814455,25.0370919036758,25.6936776573374,25.762742398936,25.6572559399985,25.6804162672402,25.8295729845074,25.624998625809,25.3861170262644,25.3348584804289,25.5223127540402,25.6643296833124,24.9857761420915,25.3437216610724,25.5634686147222,25.2407360292136]
["Com_14842_neg","Mevalonic acid",19.6110898465474,19.0159617653794,20.1512542585194,19.1974173788147,19.7949996635924,18.9261126367737,21.958229215815,19.8157526331241,18.9981259993767,19.5791001720899,19.2914988197169,19.5102014177714,19.1211513139584,19.4820586877586,20.6086247951116,20.8981367653477,20.1184029746241,19.9461312897947,20.1333842801512,19.6531886838318,19.4772651869573,18.7295403849324,20.1391271429016,19.0757830643494,19.5375405839995,21.0074905845549,19.0728171533529,18.90888688797,18.7705213170261,20.0088145862895,19.9477741829125,19.0608360091676,19.8146914532356,18.6017461162635,19.6216287145327,19.6591591278554,20.1711959390119,19.961109858069,20.2858691752082,19.2113416614869,19.4224544408701,20.0034688755979,19.8616960386554,20.9728801298159,19.8979823888378,20.3497410720259,19.7915507806162,19.9517910024595,19.2875170581056,20.0514435305506,20.6583768991913,19.4056175415581,19.5880106338464,20.4627189006278,19.8983499384552,19.1682646359449,19.1998387191605,19.831595221135,20.0680399976762,19.130923952809,19.8460253097524,19.8070235189108,19.8994805155166,19.9794872364381,19.2672662647987,19.1008784486341,20.0772340968874,20.0507188018068,19.3549902329919,20.5035172113035,20.7105336396365,19.9446770780323]
["Com_1488_neg","Hydrocortisone",25.7072049141546,25.7100265390083,24.7852684182307,26.1438440666768,26.1972630120583,26.230899215059,25.9895220110565,25.4864409263074,26.2701559099474,26.1888432354124,25.8799352630814,26.2423698236213,26.1408025114512,24.1286378823547,25.5827784963787,25.7400658011194,25.4128676132478,26.2713673736155,25.3804476988812,25.9256542463306,26.2575163246028,25.9583088055909,25.8968468481181,25.8571642952309,25.40467590439,24.2589068388184,24.5512700865593,26.0623026324894,26.0135785262555,25.7248051300259,25.7897858292009,25.1742884157748,26.0424815071934,22.9650803299546,25.9891786063716,25.5495698191995,25.5303522479763,25.8317792906068,25.5887895476719,26.0659592673732,26.0906764609556,26.2625183320877,26.0994390150026,26.1254116151758,25.4918999097063,25.2940507402173,25.5706911987996,25.9853980433585,25.4794906242658,25.5893332919565,25.6601778323262,25.3214633955084,25.7332653188714,25.4012741294048,25.3807561473742,25.3319664827269,25.9686067189332,25.6737512111137,26.5033492491438,25.7445847015971,25.0268586031604,25.6712462166059,26.5651686665444,25.9118531876032,26.3645453577982,25.7861354116451,25.9156555731796,26.0132761295598,25.962266475749,26.1997091691512,23.7760138342104,25.7848821267116]
["Com_14929_neg","17-AAG",18.5106854259779,18.2308183164657,19.5555877273582,18.0535280459164,17.985642153725,17.7388541176816,18.3795457139161,18.2217113236053,18.2926456626112,18.1839864049935,20.8743297164287,19.1745471718355,18.8375913402726,19.1747681382364,18.3075755448422,18.628431034366,18.6126030841566,18.6447537821062,18.3797218492354,18.4755956998567,20.3312694711573,18.1710002731379,20.8269454479832,18.072443006933,17.9887357406418,20.08047694518,18.2303189432544,20.2150759128431,18.7863892350064,18.93472926743,18.4425948299482,18.4004495240402,18.3745694765805,18.3851960107397,18.2680918522282,18.1829476677256,17.8884599080094,18.4135888797438,19.9077466486836,18.4602099079621,18.2963175946133,19.268866542537,19.1406369522164,18.5292119614791,18.1448304586542,18.0755831230518,19.3959690891014,19.8868460240008,18.2615008339549,18.5207860667284,19.199363717817,18.4840772715562,18.6043088512586,18.3826137411729,18.5520871633517,18.2949314519577,18.1958704764527,18.4904350574444,18.092404386542,18.0842820056498,18.8981344832409,19.6818813695202,21.9693982940658,18.265962625098,18.711021524001,17.9161213811083,18.5261442630697,18.2710099109541,18.3572352179729,18.3845115899852,18.1703042984039,18.4349630103821]
["Com_1493_pos","3,5-Dihydroxyphenylglycine",26.2676987851958,24.0758436834422,23.6809685667873,25.6620927055987,24.3076758351973,25.2955669125907,24.9120505515073,24.6643392016594,25.450325656663,24.6443701606832,24.4533980080911,27.4385717614382,24.972950466919,27.4347489675275,25.1320353435971,26.7288607283423,25.3672267426548,26.7024645458702,23.7599997580455,25.4931329785642,27.4481906066984,24.6588319357353,25.9128026226261,23.3114939553189,24.3171764825118,28.1427689635199,23.7393153885072,24.4993424249925,25.7146217886479,24.9247641155109,24.8973671834547,24.3049300852596,24.0483453444337,23.1353889974581,28.2867291698515,25.3060254552663,23.471427165368,24.8684295390415,24.1152817612438,26.8647951151819,24.2285880344263,24.8828414852708,26.1734416739067,23.6081891937566,26.7232207526866,25.1032949484636,27.4722321779557,26.4069172293892,26.2319620973081,24.7525103762803,25.8364001263,25.0450543595402,24.9708847679479,23.9838894139394,26.3896166640441,25.1452367559037,22.187117177702,26.6638610794519,23.287044596761,25.2145294378662,25.7627137729353,24.8919106962803,24.4857895930868,24.0923079157039,26.732084790739,25.4459111794408,24.1728716752794,25.4773344420317,24.653839351157,25.3165199984444,26.6550274055599,24.4939359862822]
["Com_14990_neg","20-Carboxy-Leukotriene B4",19.1665935141194,18.7119604659755,20.0026226341043,18.6003418609921,18.8587925202464,18.8903302972889,20.1319763841464,19.1130139937218,19.6566507115357,18.9920771721791,19.2470922848979,18.8216045714925,19.0615219619089,20.14319697544,18.6495175324857,19.9710014858607,19.5574535884643,18.9359510862128,20.3826606697024,19.2156150123506,19.7473293981612,18.5091166593133,18.6950369699865,19.0945107547807,19.5183146764212,19.4665030828441,18.7200814264494,19.0970746761573,18.8026367063816,19.966810495739,19.1846044444427,20.9968846912282,18.6808266955985,19.6911179429057,19.1849556980154,19.5427261131922,19.7427616557618,20.1485832771398,20.031245564283,18.7072607466397,19.3993876455802,20.4411550450017,19.2710341867055,19.3353407978404,19.2031382041391,21.6665458625931,19.0745079173541,18.8175992419957,19.2169175570547,18.7283384129224,19.405814487966,18.994976269077,19.3567628403104,20.2676230447475,19.5207515932794,18.9031509850888,18.8479516302269,18.9809149651222,19.2522940237088,18.7256986657899,19.3480306634576,19.8232870957673,19.144537498096,19.089047226435,19.307069475579,21.787024517007,19.0491985052213,19.3017981992885,19.7033148635482,19.968413167947,20.0163018254384,19.2177083624281]
["Com_14992_pos","Phe-Phe",22.1801595522883,22.3771228505157,22.0717309789804,22.8207749027154,22.2359343618135,22.3813813701054,22.6326628778962,22.3100435102029,21.8380638484992,22.4299998477363,22.3184965423061,22.7491771941502,21.1488445004502,22.205159488556,20.954243703855,22.1397687490989,23.1438183981741,22.341301555129,22.7508156164947,22.4578937035886,22.2428599226569,22.2710342677175,21.6217697231782,21.7377995194524,22.1374601550148,22.8676541446843,21.9162185535271,22.8479093251713,22.4424712923441,22.7961506170022,22.2223432097745,21.9158095120628,22.4185364151186,22.2319792688027,22.0442679752219,22.2938470852459,22.974233373948,22.6522562163482,22.3325213818394,21.5665280931727,22.7846256917897,22.6212518847275,22.4422497809246,23.5262180275641,22.6919122697554,21.6616451875611,21.4024450817631,21.9702747948455,22.3247221377758,21.6964293598787,22.1788695279385,22.1862944641843,22.5431720901952,22.8720238498863,23.6877311975431,22.1079576054688,22.050205342543,21.8092812767076,21.6608749745142,22.4993770541181,22.2481422908245,22.4151871952725,21.9566199671607,22.5505940347773,22.2207168781259,23.0959827735175,22.1015842425828,22.3723454118608,22.1997786105703,22.2490170536679,22.2707746126339,22.2370482638225]
["Com_15_neg","Uric acid",33.22151509489,32.7554967367046,32.8793536460063,32.7058543158586,33.0176320766076,32.3110117795854,32.9821185743705,32.6691923331171,33.1209756008841,31.9799646382002,33.027396889173,32.8240606010371,31.8061149003541,32.8925341025933,31.9220949199716,33.2731340634161,32.578747131894,33.3438582431907,33.0865956795338,33.2218865613879,32.9435456226468,31.733179780675,32.4296226175906,32.2098211164355,32.9116813488326,33.1109550046767,32.2836341481003,32.9751676328005,32.61475532228,33.2079394240334,32.8904652156028,32.5506853117414,33.331277321005,32.8888586540747,33.2528365116342,32.9306382106527,33.0758394296697,33.260729988902,33.0952492939226,32.3750205385146,32.922361602853,32.7604080357523,33.071561689028,32.7731785400899,33.1534955568756,33.2231288936587,33.2182062118943,33.5748800612237,32.9653047083876,32.1407014827683,33.4972805899447,32.7984275511507,33.2628813668321,32.8486101368051,33.2573468616237,32.4377081460211,32.2502044990491,32.6042734978613,32.9022891202383,32.8140707591546,33.0369755362121,32.5417021928941,32.5014013964189,33.5825350368101,32.8563375018057,32.5942334331077,32.6746845927753,32.5253330844694,32.3299987661732,33.2842190972376,32.4873598106825,32.7844811880357]
["Com_15025_neg","LPC 20:3",21.7219424326256,19.912142186069,20.0178844147826,21.349551225024,20.7573709514885,19.9325421075375,20.329638667294,20.184754828849,20.1528206812029,18.9305566665979,19.6935956734823,20.0179779822542,20.0283853591549,21.3434038554744,20.0701714444723,21.1392929230817,20.0325460690803,20.9267424825956,21.4608239804848,19.81259586074,20.9282203872934,19.9051699284714,18.7594774088686,19.7378573619077,20.7372555239285,20.6949831328682,19.6234803863026,21.3890217291291,21.3887314915499,17.4514381445403,19.5153641750903,20.7102549477581,21.1280670320539,21.2816176327075,21.1447195894966,21.7657286751287,21.8807928511462,21.5284514604047,21.2728585751732,20.0481078935322,20.8359648030251,20.5098331944199,20.425621217025,17.6379494152395,21.2947333540921,20.3507706172142,20.7803949481319,20.6868601456224,20.8033548888813,21.7900019485514,21.3927518412327,21.8179940756792,21.417308772497,21.6577262645478,20.5676398460877,20.8447778913853,20.977755367941,20.4827441312922,18.7103962451707,21.8650326278568,20.016509308566,20.2800126922103,19.1930673066163,21.5149895046943,21.3003879590287,19.1937651257748,20.3313305389367,17.3372489926688,20.707068990367,20.2210061355147,16.9830433613819,20.3114155588137]
["Com_1505_pos","Cortisol",27.5791367637863,27.7834799953521,26.6335165508613,28.2347207101988,28.2063044866131,28.2892439547198,27.9839925058995,27.5147755364262,28.1580624799224,28.1389297688407,27.8932586085607,28.2039991445993,27.9197200266533,26.0461522548504,27.8281476545092,27.662098309726,27.8054219548159,28.433542085849,27.4374957104357,28.1345144465807,28.0952546651946,27.9779553367039,27.7685303937758,27.6485861060286,27.1782074522128,26.339295843105,26.7883148877786,28.1224104524447,28.0544131181538,27.5640034842763,27.8518131247489,27.0780420125942,27.9997434817333,24.6925756055241,27.9251417198185,27.6522623256418,27.6235484415454,27.753015039884,27.7929605510342,28.2446808971536,28.1097926864845,28.2287094571981,28.0793168462505,27.9654702613503,27.4822086159479,27.5916837015456,27.5762111929378,27.4753758467046,26.8905056115965,27.4803595825905,27.5681057482989,27.3908606176793,27.9086227643818,27.496851058798,27.3890363834424,27.6725788684475,27.9657091023447,27.558621475769,28.1044772312849,27.8107562310235,26.9275944076958,27.6685673119586,28.1370423117815,27.6049004818697,27.9681329316848,27.2395873930379,27.6233258140947,27.8858880334907,27.8967182639043,27.933659512884,25.7147734852265,27.4831120401933]
["Com_15217_pos","alpha-Farnesene",21.2797630348716,21.9349951142663,21.9486242618947,21.7501799804248,21.9511673104826,21.9920080750699,22.814077943032,21.9392890422685,22.121309083276,22.5024563012915,22.3779605750462,21.1281355654868,21.761620933893,21.7215923970879,22.7060173595772,22.1170321386849,21.9521662501675,22.1621861906228,21.8956466928049,21.9924854374536,22.91874047958,22.208705507428,22.5335594508863,21.6237888557347,21.6120293982139,22.4980484130014,21.7783556408438,21.5069643255553,21.9030552192255,22.0531572238506,21.4979900376488,21.5096785294126,21.8838808720016,21.5456770269947,21.5491015016238,23.0961949898347,23.6240112455024,22.1130625304266,23.5960341006578,22.2623019045957,22.6147563962177,22.1789651285793,21.7917087647629,21.7582568318672,22.5801388614081,22.361256936389,21.6966337774106,21.8556575098291,22.023976622819,22.3563421981888,21.9910180492898,22.2753060679023,22.0718377866173,22.2094055285959,22.5311214462616,22.3873857435809,21.8960990602311,21.15567241645,22.0766605937808,21.847336625683,21.9876478504335,21.5173003955346,22.3048471456018,22.2849561035938,21.7446918593918,22.2922308073392,21.3840954662144,21.755860831393,21.6864139317805,22.1656153880641,22.0991212814661,21.8310711196167]
["Com_1524_pos","PE (18:2/18:2)",27.3472951442445,28.1089298845481,27.1998791172776,25.9826425005177,27.9346656450152,28.2579503802056,27.5731650196067,27.5650618151047,27.0788276693741,27.6187928523021,26.3821818664009,27.2197775705941,27.5145089149183,27.8771009001843,27.0917617062165,27.7341445441452,27.7316626135499,28.2716006110266,26.4303478638922,28.1123110769125,27.582655959945,27.0407442642689,27.3246027544525,26.7686899964148,26.9624804012062,27.3080728845207,26.57099720462,27.1814986412516,26.5375621925844,27.6500398991383,27.7038910909971,27.1597349382267,27.5769629445643,27.49540264598,27.6172585203414,25.9972282382655,27.5233411777477,27.5213209537156,26.8739846853713,28.3459987935918,28.0369313301393,27.1945636029471,27.4028642342858,25.6776697205681,27.4058183798108,27.4959899533061,27.6215822035061,26.9409421266971,25.9437955408488,28.2978788804124,25.647010451986,25.5027652726739,27.6245421824561,26.9563909009778,27.8345433735632,27.5879553428048,27.1948137763871,27.6566737461831,25.6592301446959,27.4240916082631,26.8603514607107,26.3749481844957,27.1596145281905,27.1033914195481,27.8742108665662,27.0132033084343,26.5638001913888,26.8004055849229,27.5915902517037,27.293727884014,27.1302912641758,26.502459964356]
["Com_15318_pos","Benzophenone",21.6206313863181,21.7099919150606,21.5109780322118,22.4060906177411,22.1172748885883,21.8546609804842,21.688403826823,21.9711310949942,21.8651417457632,23.5660942978494,21.779341602734,21.889363499146,21.9773731736508,22.8296632128566,23.650901265702,22.1566623024727,22.1355008116278,22.2284303415816,22.5323088732418,22.1044202348829,22.198468420009,22.5064928938301,22.3284301256588,21.9532189620825,21.9256149317918,21.9381891929619,21.4990879343244,22.2704786964802,22.2838215007482,22.0790700057648,22.331280403686,21.5944717585059,22.088213206532,21.7561100927992,21.6991092274378,22.1659571983107,21.917688667264,21.5448524732594,21.6661904809956,22.3023232609525,21.8385668463649,21.7905148990953,21.3583041911519,21.7167570183841,22.0858195920384,21.966333958047,22.9091647328216,21.8362242975522,21.598664518596,23.1525916718556,22.3229400946869,21.9633714567337,22.3010585898604,22.0507116244772,21.7178570481518,21.8546328582478,21.7969511684715,21.5959036246367,22.3333925693133,22.1135261112513,21.8571920526842,21.9663427520796,22.9116134421757,21.79418038656,21.7838831342701,22.4234522445656,21.7079089125607,22.0543352586982,21.8855720754877,21.7475260076811,21.855447247957,21.9278737267092]
["Com_15440_neg","Rosuvastatin",17.5916179260416,17.4261023309673,17.548308991813,17.4296043073733,17.4609708324203,17.5057179848501,17.6268599794836,17.5818127256163,17.6454816799008,17.4608312879888,17.6012188609871,17.4878256356848,17.5154868589054,18.6384633863952,17.5369453277005,17.8870711347303,17.5556951026502,17.671709683865,17.4885997752084,17.5427412667138,17.7580223729332,17.3613434129126,17.5020992209062,17.617924213651,17.6235251663937,17.6465201370371,17.3894990531032,17.4927385549263,17.6156017578986,18.2175492521583,17.5345514398659,17.6175297324041,17.5592206489139,17.5864191440758,17.5920847546176,17.5074646616821,17.5519368461874,17.6228830040789,17.5896582280259,17.356038707799,17.5079813614736,17.566852039345,17.5760319219997,17.7174490049151,21.671061672673,17.4455971896003,17.5982283128165,17.8122547797135,17.7188864047422,17.6630513236203,17.9254773240937,17.3507122064151,17.5679112444318,17.4777633194403,17.6996080573177,17.3709856247837,17.4138116735301,17.4338884971962,17.6191320315287,17.6316546163918,17.7188511001117,17.9636038735644,18.2546697320971,17.6096503258463,17.5768888788781,19.6299493415674,17.457181766876,17.6451264749317,17.6609473405031,17.6835711118246,17.1382182641679,17.5548093218468]
["Com_15477_pos","Phenylacetylglycine",21.0238188234304,21.540931900564,21.3792752394727,21.3413033763615,20.8749285938907,20.9764774008082,22.392754642164,21.7156025633402,21.1667740658814,21.3924625465608,21.4976139072642,21.1018275390936,20.9767620510987,21.4279552320604,21.4660027330077,21.7543595037142,23.9080997660964,21.7148226525652,21.8456054134665,21.8865241168002,21.1857963456527,21.2523741247979,21.3191654656474,21.9235216785902,21.8764424878594,23.1005144477478,21.0330531374259,21.8360222114432,21.015365729788,22.3542889751264,21.9618811575326,20.9380749022717,21.3683615061777,20.9131362538004,21.9510995080473,21.4178451156624,22.0255062630372,21.2519156599523,22.4438501849095,23.168431061838,21.1878838438005,21.774377410456,22.6467847461371,21.5090037726379,22.0313211513007,22.6211906981403,21.917156206087,21.727963968503,21.4263680667887,21.7614859845619,21.5540689770943,21.5609606698224,22.2708359594442,22.1825565266594,22.5044122283751,21.179355837489,21.4988618007318,21.1520813225171,22.506240074997,21.729589915013,22.1296804389116,21.3986645674841,22.0458065042784,21.8941794411734,21.5186978065499,21.0081177564109,22.3407864968757,21.5933446599462,21.7275897144474,21.6774386094261,21.5164272990299,21.6291674884167]
["Com_15541_pos","Androsterone",21.9074307174034,23.0842129276935,21.5180895864994,22.3618939577668,21.1217003191846,21.8238476917786,21.718187288215,21.4900456998205,23.0453081433949,21.4405484729891,21.7735744670371,21.6506938389939,21.1434906194835,22.0605764257203,21.3947213148216,22.4387578928471,23.6973153635443,22.3745704536737,21.8339918440924,22.7990119515879,20.8996151441725,21.3299841955162,21.9355688133262,21.8358061712348,22.0648532728964,22.8663473416715,21.8383873842597,23.0893245955197,21.7588522885129,22.9783255339402,22.520472390632,21.2813415635439,21.4463464764934,21.921037500764,21.9190993588519,22.3195211424799,22.4427045109146,22.2471203447981,21.9061669613853,21.5341041503965,22.9147568427508,22.4246249494812,21.9785072935302,22.6771513465027,21.5664750103144,23.6363323441913,22.4424215556983,22.2987540809951,21.7452338318361,21.6626658302281,22.0451413669925,21.7986997502264,22.5520953708426,22.657384555814,22.8156046191044,21.3593343521979,21.7694908171256,21.6123300753032,21.2273415308163,22.2852426075933,22.7916785002437,21.9617111239288,21.3036241029952,21.953455496083,22.3373406915977,23.1005442609222,21.6532622785843,22.9062473798516,21.683295553814,22.5985912623282,22.2272803316902,21.8334085988039]
["Com_1565_neg","Clobenpropit",22.9106079370717,23.5465975329062,22.1518676873512,20.0783551111162,23.3273610151969,23.4482350583217,20.6003912824943,22.4202993399158,22.9674156755656,18.2690813138098,20.5089034278705,21.1219113416163,23.9564376872758,20.3369650425884,18.3968053021409,20.4458129476723,25.4529233334784,22.2090609716891,19.1314444747078,23.3149829985299,19.1222660144292,19.0965065644197,22.579004651836,19.2610664561414,20.946675856051,22.9743968419512,20.5409482326009,22.6474380287051,20.8847330616782,21.3512925081819,20.948795181572,21.726205173691,21.9397803508205,25.8695112730864,25.4283817339058,20.2654633279093,22.4262100537751,22.133070232486,20.2450690734985,22.9033483108471,20.1963974825723,19.2648226309906,20.6924622736101,20.8595553189079,23.5735401283745,23.2010275291764,20.8685524475891,21.1923588967423,24.4784830249808,18.590970052308,20.4845348892749,22.5867311813413,22.8415968988689,21.6904143608592,22.61158536347,19.0471463342016,18.4458843462073,22.7505327404342,20.1868089763153,21.491529565612,22.2623580708766,19.3086474020895,20.6297726809909,22.8856180403219,20.3764780288501,20.7381276321854,20.9728400946235,20.2257803508594,20.7142068995293,23.7895425688563,24.4791633134356,20.7621269533863]
["Com_15717_neg","N-Acetyl-1-aspartylglutamic acid",20.8331631198387,20.9140564843424,21.1425965582085,20.9130587004891,21.3579235284313,20.5789434271661,20.5055775452434,21.2959220578558,21.0156700504011,21.1420739438347,20.5396818403776,21.1372659223484,21.806196732585,21.277584320095,20.745067348161,21.0720407981629,20.509722083318,21.2013524330169,21.5020423365523,21.0346906492063,21.7452361366382,20.7024587023162,20.568086300156,20.7763215650194,21.2196483942214,21.0467846466284,21.2164786165027,21.089048220624,20.7433805066364,21.0997413850815,21.1904426487705,21.3847162776157,20.8577759328277,21.291774251392,21.6162392047227,20.6753048565724,21.3636290717982,21.150204004842,20.5785761282211,21.0323375694268,20.8013187856073,20.9690003032091,20.5838338091034,20.9723989553877,20.9764225955128,21.101340454867,21.1246198751742,21.2202124869803,21.3585518181829,21.1015081688429,21.2364925325451,21.0705919590164,20.9987425100458,21.0436995481994,21.2729759195086,20.8039568561662,20.3571600169697,20.733478407753,21.0333396889084,20.895678008769,21.1236864320163,21.6143660067654,20.6042521611438,21.070153707489,20.9290253853219,20.8678640196897,21.2254364885932,21.1231299061865,20.5382652739968,21.077145724222,21.2694610780084,21.0699682620942]
["Com_15785_neg","P-Aminohippuric Acid",19.4138091519092,19.6948916817364,19.2118809745189,19.6837848510556,19.082636436043,19.2889763188457,19.466150749043,20.1035100705838,19.2749320265465,18.9801593364444,20.4205984729904,19.1792764141152,19.8243524352703,19.7520516760498,18.8973811402451,20.0258602213888,20.3997580359973,20.2276180349971,20.2020367934478,20.5239155267644,19.5714428545131,18.9812087863219,19.1508482488555,19.5013823447969,19.8230945352947,19.893807856813,19.0069880435823,19.7962941434373,19.5820824026464,20.1297936148108,20.0628223572105,18.8978422356583,20.1321089802799,19.3734101351284,19.7631020028817,19.666434155391,19.5640469392824,19.9395546361467,20.0220208233042,21.5690417926572,19.6384015085788,19.8994255269055,19.5019026249124,20.3148006791531,20.3448604718742,20.6800011327731,19.7865618550386,20.4974060109035,19.4037952268925,19.2958228381083,20.0566620865795,19.2543985816157,20.9094823479567,20.6691236687462,20.9365460841683,19.8033286441098,19.5672953655165,19.4824641237694,19.4783514333386,19.7421212424269,19.6496700162458,21.4784384359739,20.374112543455,19.5044580534677,19.4823022888387,19.3401301909742,20.0594501376192,20.2852906554887,20.0531946363174,20.3925697582898,19.8346628863564,19.5875258254115]
["Com_158_pos","Isoquinoline",27.4728576378122,27.5771067195395,27.1907224585647,26.8901597472172,24.7754698076746,24.6147476489164,32.0299531678141,26.422149636904,26.8361586002646,24.4074126335755,27.031604619637,23.8768406973332,23.570186603144,27.6897461388567,26.676350645091,27.9634934498446,30.0151005454215,26.8193690176476,26.6084177401298,26.5710606653474,25.1951405032045,24.8582896531742,23.3079598641496,30.708638234301,28.790018460209,27.6373873981996,25.4905970344635,27.9136357527641,26.2691222523036,28.3869802600331,26.6111758455888,25.7845339992062,27.2007758687898,28.7991035104676,25.949667866476,29.8284637139074,28.2521373515562,27.6129551735919,32.2458336455683,27.9286633200726,27.2361304230757,26.6632958585421,28.8057146089011,25.2173681541401,26.9857140994508,27.0310998252159,27.7035151422654,27.6809873691713,27.8923594543016,27.9156005505685,23.6266211176782,27.0421944863139,26.4796174896182,27.3629315873626,27.8772744467256,25.6717034720219,26.9569605861296,23.5213720617838,31.4406344087728,27.8610738385095,27.2340028119117,27.076450666393,26.2775232431535,28.4750863640558,26.7874419097811,25.221976887286,25.1921573067101,28.3621674839677,25.4390571303892,27.6640779869954,28.0167592806967,27.4254682143804]
["Com_1585_pos","7-Ketodeoxycholic acid",25.8841694344926,24.7299373649652,23.4580680137831,24.6344535835228,25.2611087231422,25.1648223180308,23.9851579669921,26.0082366871914,25.1083290301748,25.6947416443602,24.7627450396739,25.5505353885974,25.8192342579052,25.1132965196573,25.3321869050567,25.6810845229631,25.2137416230852,23.1747187676926,26.4265851672728,28.2091077418286,24.5036989833933,24.5250309554942,26.6054929325578,23.6063440291913,25.2839309551631,27.2109962946605,26.0254812082122,23.046857502811,26.4222846178175,26.7567602969449,24.4230396009625,24.6371222275503,25.8389771874704,24.5695948332861,23.7669274197261,24.6049434748043,25.1078061625913,24.7434180639612,24.0481215561592,25.9753603444492,24.9116480980606,25.905711470459,24.8782263900097,28.2027581311114,27.2900237296931,23.7496687684552,24.9026325041435,23.9323222932709,22.9969457401148,25.1645621082678,25.616244857549,24.4443494891137,23.2981257170331,26.5659620871988,27.9370043253094,24.5866647978619,24.0890268685629,26.2336403189183,23.4523825428042,24.6162521213648,27.0363464743094,26.0461802879631,24.6572225039342,24.895722651386,25.9258779952792,24.7099760357045,26.2693563623431,27.0025340797725,24.950576515324,25.979330218939,24.6645266377674,24.6237837204098]
["Com_159_neg","Isocitric acid",28.4901412627013,28.4983504759078,28.3992325212916,28.6476913052775,28.9646887964214,28.8447858174121,29.6469250076814,28.8451327161772,29.3918437586573,28.4916065205489,29.3723068368325,28.6418100728457,28.7339483052402,28.2136495607967,28.9806511157783,28.1132742705512,29.4331352263297,28.6817120757052,28.7713708512204,29.1543597426699,28.7165278526176,29.1897849827733,28.6288778229333,28.8614828887091,29.1680369498903,29.7537564701444,28.8360992153673,29.1331432432547,28.9078314056508,29.1900971001929,29.295610618728,27.6549905488367,28.6926822777183,28.5472935567321,28.3526928153806,28.6322158635162,28.6927610436758,28.2112280772204,30.1453170533315,29.8331446955759,28.4703447036898,28.9628020681814,28.7214778976117,29.0162290305272,28.5960398776113,29.1580918191038,28.2569302540159,29.510733515781,28.362678022407,28.6118614903082,28.6709019060312,28.7117554099323,28.5042066598809,28.8913315631966,29.5194405152486,28.3530416553783,29.3868169363804,28.3894914662144,29.1337387678291,28.443556219369,28.6843563413297,28.658737705447,29.7606995447667,29.0810359721669,28.4919026039348,28.4313314723541,29.2921055256553,28.2340084386385,28.6452971963097,28.7967946485193,28.9442798021991,28.6884423255531]
["Com_15914_pos","1-Naphthol",23.1269185036765,22.7987211109113,22.4014470245546,23.1884594117062,22.6312182940021,22.6138657953946,23.2100017305464,22.9036549352242,22.8805596954452,22.6034758129088,22.6661003939167,22.9984647171961,22.8300296105258,23.155153720208,22.6242512613917,23.0255793898614,23.0984630223604,23.1918150033803,22.9445358358636,22.8967587523849,23.5155844201139,22.4412990760543,22.1913829733635,22.6262541019133,23.0114350774933,22.586451857714,22.4710346480816,23.3607129556044,23.3556457619374,22.5785480072579,22.9953838361383,22.6092456512635,22.8132377428165,22.9608943345607,22.7334630146595,22.9383690709965,22.9484502956496,23.3053315486434,23.1622185345991,22.7025320560099,22.9994236012772,23.4931695017065,23.0159791778314,22.7354678179794,23.2373842366204,23.1584543754343,23.2267261109952,23.2483492566602,23.1082406347164,22.5069191861125,23.0462824719173,22.9858039041596,23.1818080242306,23.1000547704815,23.1375303371595,23.2150606826233,22.4864425337054,22.9296328068971,22.2432191599811,23.1471009097738,22.6665001451822,23.6586139344004,23.2017212361789,23.1533521427953,22.9566324549076,23.3252298135551,22.7999766384616,23.1108186548189,22.2490033678959,23.0530896480825,22.7515260877654,22.7465616493214]
["Com_15943_pos","Pantetheine",17.9587289567795,20.7633450185364,17.8175089324594,19.8952792770701,17.8747637572727,20.3279430423092,20.6245859633824,20.9070168699258,21.1452280678087,20.8815567052019,17.8592513339691,19.1790102898503,19.473761294164,18.8443250908498,17.8956094838586,21.0446216064934,19.1782161769672,17.9703370298591,22.0043921226005,20.9329364503414,17.9523504747871,17.8023337113507,18.6031424052602,18.6112915795544,19.7401910527634,23.333804012315,20.645452607524,19.0021213233231,18.9603728783365,19.8956639945413,19.9784969299797,23.4641953954995,21.5061663038685,19.3467754396425,20.4286055447066,19.1821242752973,19.6192646001792,19.3189151866015,23.0328386680985,17.8411918278188,21.3030838270392,21.303915351421,19.0186825846264,18.7058831664479,19.3378731934935,19.4374548608837,19.1037869234953,21.7288948420086,18.9903629734439,17.8616686756795,21.7517670668725,17.8741042272045,21.7819644809775,18.0476634305569,20.1823463136126,18.6788051322347,18.710181902269,19.0825596548255,17.7814044550769,19.0955378914818,21.7094141899217,18.9056284374927,18.8262836574304,21.3700073253592,19.8638490134983,18.6585672900021,20.497219133655,18.9049738070353,19.8420519961028,22.5371355358048,19.9560888230929,21.7464321973072]
["Com_15955_neg","Gly-Phe",19.0220355566322,19.3129687379121,18.8666224017408,19.3540406779713,19.2084217015024,19.2547329974004,19.3332773281126,18.9273498762123,19.0989278613916,19.2455737778219,19.0264632626921,18.8481121654877,18.9685383362569,18.8122333149258,18.5471151910584,20.3773849235344,18.9025639685552,19.1291830694154,19.635763123797,19.7123048463248,19.33462477172,18.9603687070758,18.9074721883732,19.1392713923987,19.8551687710937,19.0807878502406,18.5315788123293,19.0550765646331,19.1431367818708,18.7079546291436,19.0678347997435,18.7507033412802,19.2654741351636,19.1650476928797,18.9032200436241,19.3870691235346,19.2464432290682,19.6489887232617,19.1388161594236,19.0356919094978,19.0684341675319,19.3970915634748,19.1660140557108,19.0452642054517,19.6840891972478,19.2336652844939,18.7454496301352,19.5490383384266,19.0394827575787,18.7613294262232,19.422332275305,19.3015886081987,19.1858465106978,19.1680193210523,19.5892561871639,19.7099925185472,18.4928834506353,18.8507889300763,18.9447892631313,19.3191674717471,19.1935388072596,19.0203106613427,21.7526784558918,19.2301408955904,19.2003779164267,19.7515184628126,19.2157581444883,19.1470631203488,19.2846260049483,19.346061258994,19.1182304239347,18.9478676785136]
["Com_1611_pos","Acetylcholine",26.872179071777,27.1560719912181,27.0349814062383,27.03345105623,27.0420284909785,27.4009996058337,26.7255417021196,27.1503447860679,26.7808104752647,26.336668080662,26.9615877475299,27.1465062511971,27.313409664267,27.7430346630592,26.3466793416742,27.5891466334857,27.084836134832,27.7539550880736,27.264020932678,24.5063204566443,26.887975614874,26.3562728258746,27.3818585973828,26.6382819764288,26.8752625468642,26.6287369019514,26.7708721380675,27.7068968226313,26.8421413004808,27.2101601294924,27.3351132969474,27.0398428222696,27.1075939250223,27.2143202381664,27.4599997733872,26.6743803066471,26.7000911889228,26.9182690976764,26.4578270492648,27.0862235059082,26.9130331059914,26.5703988155404,26.7338913011144,27.5393297228902,27.0154345722024,26.4757123258741,26.8226419090305,27.3985574343739,27.1298462278147,26.3704229247499,27.9305938873146,26.990041855307,27.6606002114335,27.429975411842,24.4071225022999,26.6009975731891,26.0496057222221,26.5574369806832,27.3793807204944,27.2685649936745,26.633602504053,26.6409498132121,26.8626394548959,27.1201191097952,27.0863906025015,28.1046779740024,27.0405086359458,27.3204324664799,27.1878403122738,27.3267266459662,27.2605405750835,26.6169614281632]
["Com_1620_pos","PC (17:0/18:1)",27.0455765771793,26.7031301691325,27.5499970221407,27.0409746019517,26.1908113506637,27.4574188883523,27.0971014938365,26.6680659311711,26.2915805204614,26.9005456427756,26.9303772602029,26.7938676823264,26.9632958871237,24.7015307296363,27.2861927114558,26.3113349958539,27.4428182672759,27.1043755983612,27.3292152806664,24.7628632093326,27.4510037845277,27.4586027783458,26.61340762449,27.3181083324332,26.5376161458079,27.4405465124705,26.6535088966283,25.8835781317975,25.7998711758256,27.6871897337829,27.0916677350588,27.1447440142896,27.0086666087968,26.8296141026717,26.9936908987647,27.7266699629848,26.6196684386161,26.870674156388,26.8011307299863,26.2092548049673,26.6840911265994,27.3456814365253,26.5741048027591,26.9747006771098,27.0474212152288,26.5112999142973,27.1879557644529,26.9142697137422,27.3433058177302,27.0033710117095,26.8971659897941,25.9577437096935,26.152476608074,27.4135273060818,27.4053383877903,27.3464338041941,27.0402810147901,26.799310546745,28.0598022175526,26.7890609055658,26.6693818584087,26.3104158534038,26.5363457279155,27.264814620922,26.8635356313776,27.4970436973371,26.9309001919941,26.2429106310458,25.9966123029082,26.1803002514449,26.7607975962863,26.8003977465943]
["Com_1624_neg","LPC 20:1",25.7755387627103,24.5129507328633,24.6496685000046,24.7549935063366,25.2166505146616,25.5191335700019,24.7448141311839,24.6185453890562,24.6469855077941,23.8449052675202,23.0799893280745,24.6615353186276,24.9455338761769,25.9788491165625,24.5226553172815,25.1550887141231,24.9425605934926,25.2944957662052,25.1983370428673,24.1387838228617,24.951548824567,24.2007131716385,23.3141299813594,24.4024560701666,24.8829251190395,24.9405932783469,24.7043136519269,25.1173652813529,24.3563384881686,26.0605586407965,25.0907928747348,26.0102830001021,24.9971714568712,25.0625382258807,25.0273284321319,24.2819043556545,25.2878660518476,25.9045623278458,24.8567296771237,24.4145316666056,23.9029261257085,25.3517080507653,23.7692572660805,26.5554637050837,24.6998158863504,24.3588979044693,25.3124776329824,24.4450252602119,25.6405826584098,26.022763622149,24.9555342576158,25.2018507478898,24.5061595846106,24.8322127731733,24.3877180772024,24.2583065656801,24.8332448065888,24.8897245164975,24.0067296526891,25.4385830104387,25.1516571737985,25.2794700483712,23.7007185507435,25.8214243890185,25.6756030343166,23.1490377473598,24.7965064240134,25.8326151597084,24.6310750241974,24.6190014552121,24.9746405022035,24.6740107241478]
["Com_1646_pos","Artemisinin",25.820201516135,26.6987933801032,24.7643362271306,25.74358592023,26.1884185033266,25.3347913274219,25.4329635676578,25.3501531443039,26.5959101697006,24.7047920472861,24.8300913945918,26.2729230214244,23.0782396191354,26.1767763417226,23.675191928235,25.2293018553295,26.8680059538882,25.8105150621414,24.8556892522429,26.2486077305479,23.9014305130957,23.6429662262405,25.0419791622413,24.3196121064846,25.8526591531905,26.6463015228935,24.2584226507509,25.6897060767568,26.6568056691288,24.8787241611011,26.5050041811711,24.6284848673639,26.1017779462202,28.1324095163996,25.8207745822356,25.7287258595256,26.3471152210181,26.2011799877609,25.0568011047395,25.5144019302907,25.6512206134983,25.4207202669988,26.8286398350402,26.3629460253658,26.1425768166205,26.0947875868856,25.5845304795436,26.2197942776633,24.8950008073698,23.5660938750107,25.1042094474386,25.30106677377,25.7913816986174,26.5377968620785,26.4144872302889,24.5335298768538,25.0088950229305,25.7060652301163,25.1628550568892,25.6342938629422,25.1827761339708,25.2861985715176,25.4060602594245,25.3866370687689,25.7949744810455,24.5211463590821,25.662569493457,26.2377919881541,24.8261164938447,25.895662726551,26.3720243006926,23.5461410811786]
["Com_165_neg","LPE 20:4",29.958398244271,29.3651694949011,28.9722669481083,29.9001632202044,29.5399621397303,29.661159483277,29.4784415521832,29.3165117872143,29.0015771222717,28.913926088373,29.570373269218,29.1948213923739,29.2967178028008,29.7347739700155,28.7052383617163,29.6541149779155,28.7860328198518,29.1615110255558,29.8854771524701,28.8267393187408,29.6875009768174,29.304393658832,29.0683802948272,29.2071694880247,29.9143529751404,29.8208092946772,29.3239289459908,29.0664874026508,29.6017296888825,29.514679348539,29.1129878213456,29.5049737522595,29.5919020669233,29.5327939673629,29.5680422952874,29.9422808081315,29.6717271828301,29.5723346054375,29.7210989130459,29.2824681650291,28.7075530167363,28.9013749843389,29.0593763025692,29.7083001363711,29.1550527107604,29.680812712488,29.8839634254862,29.5174070489301,29.2835471423674,29.4823114251855,29.5562562570478,30.0880181283168,29.069781351181,29.7945691908067,28.837483382613,29.1379098537105,29.5660342161949,28.9721487697409,28.9721679457867,29.6895893827293,29.9246411293481,29.0809862826778,28.987094105304,29.8154888246315,29.714004386029,27.8410423167847,29.7231957634056,29.9451824004576,29.401915191275,30.0881450754586,29.3677715555248,29.636141526135]
["Com_16538_pos","N4-Acetylcytidine",21.5536420689407,20.9612855460823,20.8376118441126,21.9846532379278,21.5418651178547,21.0688669659476,21.2865695278105,21.9493671942972,22.0291645391492,21.5348160659339,21.7991566458357,21.2537782409931,22.3732310509718,21.3361684642756,22.3472711326824,22.2736339676244,22.1531631282065,23.0673733573763,22.058045147932,22.3450326492509,21.3469695215549,21.0687473216063,21.4177601704344,21.442975438248,21.52023666091,21.9081212165223,21.7390485119779,21.525083809363,21.0539630222542,22.6962287125199,22.1100654447808,20.8427288969846,21.841472603186,20.8040102242046,21.4282428432441,21.3661256244738,22.4910982320365,20.8912983589214,21.6754433450662,22.2195937832017,22.1267025762702,21.512551559011,22.019836609208,21.4123134514526,21.9176776943386,22.2842573205223,22.040707816712,22.8392242657651,21.6385926678892,21.7982598196065,22.2659138910506,21.1570667380531,23.5063800974646,21.9304398801711,22.7763610260607,21.414331885218,21.1773450502579,21.5697117334624,22.1291991284842,20.3052390830346,20.56664339451,21.2742054908965,21.6643916539091,21.7957178577886,21.3846418680797,21.2062613522913,21.924592763989,21.4816271594627,21.8820151838702,22.352465240705,22.3702438260117,21.351548443915]
["Com_16622_neg","Propionyl-L-carnitine",19.7615509308658,19.8997164169654,19.2602267948012,20.3567910002131,20.3877563315655,20.2409069629634,20.1867518722276,19.612064745282,19.6917858761487,20.6310603820644,20.6937532771008,19.95458814647,20.3778059005791,20.1043205192727,20.4326954256823,19.5389142228741,20.2449725585268,20.2820284042949,19.8664569103283,20.6792386734101,20.5042364355506,20.8449808432485,20.9447470181888,20.1699201021451,20.111872202577,20.0652928223293,19.5218953525782,19.9978168205874,20.3715886808718,20.1402532244816,19.7190174283137,19.2127662430623,20.191477319482,19.9578433226579,19.6238034383461,20.3066947416497,19.8148637334481,19.7103393044931,20.7457717805449,19.9781648463794,19.83013764377,19.7691915470885,19.7719363371108,19.7049382362271,20.4459124164965,20.0046796640294,19.8753803181374,20.3783789989546,19.9253968322171,19.7571890591904,19.5260937137761,20.4426472662422,21.1791736381089,19.3784037271467,20.2205640354251,20.1740385344952,19.7290141692407,19.8817951140592,21.1364418958424,19.6377053636289,20.098492055836,20.7473382431771,21.6125444927519,20.4256282655845,19.78729734846,20.9916821431545,20.4967143439948,19.4367419360547,19.3399298044867,19.8326044324249,19.9822615862687,19.4416067180489]
["Com_16726_pos","1,3-Dimethyluric Acid",23.3033393545444,21.3783362770795,20.8393028393976,21.2278262944708,21.2817650080281,21.02368994796,21.5218790206539,21.2778035523054,21.621253009506,20.8860858430934,21.0499116168021,20.9341168939941,21.1024269726478,20.9520558510319,21.0199167384116,20.951590429864,21.2369955963508,21.2301470635248,20.8156735197414,20.9854312360296,20.9343144998617,20.8825612572715,21.465519931883,21.1189497268052,20.6939699436132,20.8355403791758,21.030191012532,21.0691220914274,20.8110080985237,20.8096051122602,20.7964646838355,21.1549306088269,21.1269847425409,21.3357943467995,20.8750955218338,21.0870413045013,21.064169826728,20.9876402163743,21.6498523780378,21.270640517701,21.4413203821795,21.3163135445023,21.1457836273532,20.8747279974956,20.918210427983,20.9632762248711,21.2482854322106,20.9133819091863,20.9490823036006,21.2358249927101,21.1540230019254,20.9479326986382,21.3637678950409,21.1314457979528,21.3393196440187,20.8980496223612,21.3846374913626,20.8179243683421,21.0545239789874,21.3067327753946,21.2985243379348,21.4094161890884,21.1502531535779,21.1050306219021,21.2384771561353,21.4537675732004,21.2690412611591,20.9622207684638,21.0525735158493,20.865835936634,20.7156211790027,21.3898574725462]
["Com_16762_neg","Guanosine monophosphate",20.697777481445,20.5513330616647,20.3333093066729,20.8567100331569,20.5218252165038,20.8962210720748,20.4760399449797,20.6472011534562,20.3399493582486,20.1137777246197,20.8747914631936,20.3958797230193,19.5256200412426,20.4624556649136,20.1674811055513,19.3663084184512,20.9842596921653,20.3559550393923,21.207237184619,20.9619506041285,20.6597571673388,20.8321372338886,20.2056793211118,20.6329023685369,20.6633809442509,19.2379948709605,20.7537815169932,20.5933652711735,20.4081934014188,20.7133978933545,20.243853259143,20.0708194614942,19.8905838606531,21.3589679467173,19.3441537768127,19.3804224724128,20.4647604258237,20.1336913597829,20.96786912308,19.7848831100744,19.8528625640072,19.9560890642178,20.7774927624901,20.9211524388822,20.4877088988318,19.8792120041021,21.6679346648027,19.7220172039401,19.334228452265,20.3661535676325,20.3998150638681,19.8876714682953,19.942799893097,20.6022146448399,20.5390253493568,19.8065021990765,20.9544825016067,19.5544811631822,20.7210510138246,20.4017967112416,19.2052640307096,20.7884871165678,19.5161931014622,20.1087088974875,19.9561706160267,19.7254065668327,19.780009245056,20.0917226120857,19.3342032867343,19.7769952426633,20.5914202515244,20.1722182378837]
["Com_1679_pos","Nicotinamide",27.2954952230657,27.2179558430495,26.9657040278953,27.5398751736053,27.5438745446878,27.9906545982822,27.6313591804715,27.2298537326422,27.6943253630569,26.6705436773337,26.9178652574925,27.1259778765355,26.3282391115851,26.8120283301621,27.2804749995539,25.8472080358063,28.111524779477,27.0674957518391,27.6320556743639,27.7752864949466,27.3187976574542,27.4329690908223,26.7321425360305,27.4046333155985,27.4450251523546,26.6611638831563,27.8952103985838,27.9534640071773,27.7861937591397,28.1959477013022,27.580774837713,27.2610963103446,26.8901681404093,27.6057412188029,25.9760187747666,26.3174673801099,27.3501915298646,27.1635446729929,27.840171642486,27.0001040049089,26.7869261433016,27.3873775372705,26.3834646662631,27.9642304415459,27.2833549212699,27.2459103667918,27.1667033957886,26.342587784587,26.4707686506932,27.5022730867604,26.0367077122056,26.9062026535015,26.4915980811544,27.0903135711912,27.7305040871116,26.340197391321,27.8194105584987,25.8207391532716,27.5457530943759,27.2018962118032,26.4354601011392,27.4669264299676,26.4342446135751,26.2295627083602,26.7462946266271,26.8087522061654,26.8247608565759,27.7860361872872,26.0865881380388,26.6161139429969,27.2041534105593,26.8706263623151]
["Com_168_neg","Glycoursodeoxycholic acid",28.0660317440284,28.4658215537076,28.7126000865005,28.5658109538413,23.8387330143961,25.9081898655753,25.3648465365821,26.3914669780613,27.6981038608821,26.2063874802167,28.7464022547327,25.9121098936457,26.5308182352888,29.8908354661611,27.367064611347,28.0547305811758,25.8451401569234,27.2104128166212,26.7531096493153,28.1968410195606,28.4115122212357,23.8216849433372,25.2487012745465,23.8287134717694,25.115129568436,28.5420170612793,26.7681102308549,26.8034593386966,28.7783580850025,24.1928225463505,29.2235181790627,26.3714523406016,26.7394670982064,26.0039478701094,26.4060211658333,26.8253656807753,25.7845092582194,25.7128886761294,29.9960940580784,27.6603240291308,25.5894626091041,28.6286681715462,28.7091577606471,27.7746701833106,23.3844714492701,23.0012054960019,29.730579577083,27.2849251174359,28.6709576024878,24.5808445930144,27.9292467407223,28.1618129246739,26.0712056093292,28.877232777657,27.632626866393,27.9218250274923,23.7742478031783,23.2648686066843,24.2207907866563,26.0114839335197,27.8983325572773,27.8133762581883,27.2089461507701,26.1347537074858,25.5490290791034,21.9184324913961,28.911827920533,26.8446271028084,26.447646292341,27.3656702214251,29.77361868558,27.6206516819843]
["Com_1683_pos","Allantoin",27.3578968355999,27.2476317743535,27.2448172295747,27.5946183860567,27.2971041263439,27.4508787095019,27.4480352437324,26.5157164686662,25.2453856765565,27.4480000310958,27.6788931538436,27.5338051872347,27.6410718104233,27.3712323078704,27.7199277464587,27.5365369457433,27.9513337970773,27.1915794208319,27.563992226113,28.1043043542119,27.5185393112813,25.4866197205549,27.5407167700364,27.2617770886219,27.5049488661146,27.4669236458393,27.6009742037736,27.6785791526563,27.3233772880193,27.359974343872,26.1562277865742,27.450581574604,27.6109773423349,27.4683372192951,27.3497273156157,25.1875796127877,27.3435278442514,27.5963131972548,27.6082677382689,27.2720386125821,27.6384997028228,25.399590115396,27.5903061248857,27.792606834269,27.2633108441461,27.5510014036366,27.6548660760294,27.2597374926934,27.4477395290668,27.3739140444762,27.8262565642574,27.6960703277016,27.567436512511,25.75438812718,27.6418385430227,27.5958202143602,27.532011043642,27.3098141208596,27.2339872216557,27.7050808651246,27.5468658144672,27.0603580238914,27.2915230199534,27.1306411112175,27.3289946257854,27.0990951856873,27.4312902756706,27.7681153135888,27.5076060040991,27.2696862923462,27.446604079664,27.3915254136751]
["Com_16870_neg","Gamma-Glu-Leu",19.4083689944401,19.2344637956086,19.391005259524,18.9733303131035,19.3678195527088,18.8730643343213,17.6801760223655,19.0317678778214,18.4407635170626,19.1053744708703,19.0883204117618,19.0167003752664,19.7642537860363,19.9429785956974,17.4003493200382,19.4771107531737,19.3742743144875,18.4534062842665,18.3306036711172,18.995002555234,18.9257119423862,18.3300117599896,21.2816823440653,18.7440088688269,18.5226066066441,19.2267634087476,19.0799165896725,19.0190312269958,18.8908806963701,19.6277617774285,18.5504722219062,19.4022281389429,19.6966964739972,19.4137568235629,19.5658594963852,18.8053817620148,19.5107401398602,18.727155569236,18.7197463244573,19.4220816519135,18.8723994579257,19.883281219889,18.9316974314379,19.2872808772993,19.034647319969,19.3190020744515,19.499004305476,18.7156863584876,19.7575344013823,17.5743003459085,19.4503873768035,19.0354508087582,19.0578508440819,18.4755779924492,18.9373558981838,18.982242954119,18.5765730990118,20.7780261288751,19.1635900718342,18.5387885094318,18.8975232252779,19.487603113434,18.7853624712457,18.8744754706786,19.5237265199623,20.6329828684867,18.7677232885583,19.3550873776023,19.2061498425956,19.2133391065877,19.1472684680911,19.3217235210819]
["Com_16871_neg","Riboflavin-5-phosphate",17.4119353404004,18.0387385961361,18.9637552706795,20.1141937195813,18.4845735326723,16.9995224487017,17.5139138993959,20.0569476331896,18.278289763852,18.4239289807816,18.5031547088989,18.6843916398881,18.0114202462255,18.4976747380091,18.9736780358401,17.5691937388229,20.0670042410335,19.9576816587443,19.3691842979802,19.9717976677595,19.0432072358641,19.1732766318426,16.8409849741187,18.5765694119677,19.5339009624423,20.4803708030637,19.2072020883114,17.6703845019007,19.1801336893541,20.5327725117481,20.7037619603516,19.8528520839723,20.2491776474454,18.0322209311394,17.0434900960902,19.3435827670147,19.7531108372083,17.5490772745703,19.9337735057759,19.7597385185661,19.5619202442404,19.1150064221693,19.9163838424392,18.9946645681295,17.7419355741918,20.720589444827,18.6182265554952,18.1383633548372,18.9643825413241,19.3941655153255,17.369201200783,18.7867352937334,20.4573767275747,20.8335447917097,19.6569417524557,19.6888826831703,18.0497571276648,19.3296207147298,18.683245605396,20.4089566647846,21.3416997633657,20.2151409123509,18.4013799410237,20.3004126382249,18.9525857841207,18.6368650722156,18.7614021137446,20.7448999368477,20.575481244236,21.4269311943704,19.9127864153455,17.9610504052663]
["Com_1691_pos","D-Sphingosine",26.6027151296408,27.1545887429639,25.8100845405548,27.4913906495388,26.902675580484,27.9069860886813,27.5845388782268,27.1420424191126,27.7251322082523,26.6867404747879,26.8005630547119,26.8201549223886,26.3327261508839,26.9178562524228,26.6876837726952,24.9942973131476,28.0829937291782,26.8131908688062,27.0715222772549,27.6951725582483,27.135258876495,25.8592737909625,26.1599252004505,27.5041040065661,26.479357813256,26.1105220637029,27.3501236102348,28.1523550806085,26.9888558532524,27.8082248072031,26.6886111218859,26.2582075978517,26.5652230405322,27.3614009633886,25.1106331542407,25.9463412561269,26.9675055604875,27.3837867890601,27.9404905664343,26.9512317942051,26.8398738967507,26.8629908600344,26.2360895986232,27.5826174296599,26.759880006108,26.9737250677151,26.2140082985261,26.0634469376198,25.9932989627759,26.3084589493848,25.2107502769085,26.5404448357485,26.121758584946,26.67062698265,27.6027846701961,25.615855811452,27.2235868628191,25.8462395053517,27.9609349995946,26.3201250272825,25.9204314245205,26.7642401011548,26.0678036761814,26.0711422176351,26.124543378308,26.3002570030464,26.1750707368732,27.5247062605204,25.9894081175715,26.0274864090153,27.199552136357,26.4516574773431]
["Com_17_neg","LPC 18:2",32.543810105434,32.2687569579978,32.7399874599003,32.2743323169547,32.8886512809657,32.4078907633807,32.1449883922958,31.5169126297985,31.7484694387701,31.2980500472184,32.1124506006297,31.9309848557511,31.7249057528202,32.8393037987377,31.4996005614799,32.7681416235351,31.5431072462778,31.974621018839,32.1672291272085,31.7884363951488,31.9859572811902,32.1606853508314,31.7690381450162,31.1004598351146,32.2814450286856,33.0108331538502,31.5738055459338,32.2043100113102,32.6360921966836,32.3802967716619,32.0002608069252,32.387911709547,32.5210534117774,32.8325414569519,32.9657500688239,32.3907037556596,32.747079662683,32.8720290372798,32.0533790274194,31.6830984557896,31.5143468969945,32.4867302809259,31.9439385663283,32.8258965797596,32.2541906249222,32.0381368673593,33.0587547067263,32.3410389673937,32.4927984140516,32.4688542286115,32.945732523978,32.7852863104877,32.0143337487698,32.5123799908716,31.4837475105467,31.8965718910773,32.5935348541674,32.2349542443218,30.9390560876659,32.5144344168696,32.7286407021608,32.4246519459021,31.5751383971925,32.6553455557962,32.8314565728946,30.7494813048316,32.5251243927326,32.9142240891282,31.9381343267752,32.339042529142,32.9769409237845,32.2372337183881]
["Com_1702_pos","Uracil",26.2047106224091,26.4872230132539,25.349967406143,26.5899376414752,25.9651414456554,25.9029691180944,25.7954629514795,26.3815644312916,26.2420845085896,26.1161254755853,25.8654359709115,25.8676787955182,26.0781296686496,26.8182494836139,26.8418890558199,26.3487288033336,26.308422666014,25.3149194352851,26.222346316842,26.220103605003,25.7611783971515,26.3437594741308,26.2865937929031,26.1564823525325,26.3668106498379,25.9091411841236,26.4213222477056,27.3219976705109,26.7963739418137,26.1123735086775,25.4173427907327,25.9623017628303,26.6698591544587,26.3994315870123,26.9357544105459,27.1192993490132,28.0978627120364,26.1599033953353,26.7051855702757,26.1238817563793,25.548039516495,26.6070553791959,26.6129052384675,27.0160887506728,26.2976419738156,27.0814533864831,26.7437565497796,27.015896279475,26.4735407958332,26.510593796404,26.4899085094618,25.6720189988732,26.6975452165676,26.7945135727379,26.122742215912,26.2313918164189,26.349112550038,25.7208133719845,25.5223313600025,26.5345250632007,24.9987777550604,25.3362889147973,26.0289099282376,26.7903409938994,23.8934802346434,25.7125923518094,25.9966915493922,26.7314783527825,26.1871981996278,27.1061436912511,25.2656679890993,25.8650248919819]
["Com_17050_pos","2-Methoxyestrone",19.4897768052511,19.6340795598996,19.4848808401249,19.5218196408731,19.9893229798184,19.4742702869059,19.4816657020851,19.8765043870778,19.5122733446799,20.1033638258329,19.3749213165919,19.3080002316031,19.519745143786,19.4368151764163,19.5351717093806,19.3788749985253,19.6527140084247,19.490516375086,19.1440923179178,21.3908549101749,19.3146419034578,19.2039055677145,20.725100092812,19.5659363556764,19.5592943426258,19.5829774138252,20.711768404453,19.4138544098725,19.770677123765,19.6310435923512,19.4729960473125,19.5235647971717,19.647169968054,19.4791145412398,19.8221231087567,19.5134657697562,19.4127428454728,19.4270167938666,19.4671271382583,19.6181762035899,19.6472174504633,19.5684170454561,19.2994296625352,19.3615144689521,19.4325236651414,19.6289179426706,19.4842368607056,19.9969788874304,19.9418321931943,19.4751073362351,19.6810407787912,19.2540517110948,19.5113493321718,19.4292486967692,19.3964106348573,19.3350601186079,19.3616888328778,19.3681331773915,19.5059515031702,19.6120834541244,19.6842404703331,19.6756196370716,23.2817442561834,19.8441965067761,19.8858538113194,20.3146559721649,19.8342652908754,19.946662537288,19.9908374667966,19.7922633540895,19.7525744051921,19.8482623122147]
["Com_1706_neg","Phloretin",19.3689191528582,22.0822904142285,23.368660579038,26.2596354454721,19.0414922605948,19.1096569290667,20.143615114,21.0562930554871,23.730884161753,21.3993357798316,20.7586674972422,19.7037955233625,19.0138023207567,19.3332670576495,21.8546264829915,19.3233505127317,19.3623836687845,22.0278969585778,19.1637275193684,21.478817078367,19.1375448805444,19.081681122599,19.2696105913792,19.1295695761906,23.3507121365533,22.8275657702905,23.5907759825821,21.1213023941413,19.3804811270892,19.3404575065801,20.3090631036903,19.3269220830832,23.8259755691921,23.2131653277089,19.7726606219534,19.5136514680666,22.7767876270834,22.7301324021864,21.8012202807262,23.1415392077794,19.160794589722,22.3349559016691,24.8487911010993,21.300034998488,21.3222471531877,20.7553050904045,24.1494086233665,19.4729409951176,19.9332056140983,20.9739228412451,20.3398915545177,19.0632855606615,23.5360321933804,19.1065484114451,19.0441118179872,21.6122138984346,19.036780754197,20.1175623540928,19.2398672081847,22.7930015982019,24.5589732128821,24.2879648002159,19.4382422366668,23.2133067937606,18.9280888176144,21.1322127554662,19.1881759999473,24.1011276456805,19.1117207493932,24.8953816817183,23.9595097773941,19.216843082923]
["Com_17077_neg","2-Hydroxy-2-methylbutanoic acid",16.5277859626874,16.9702834386955,16.9865670504724,17.1980795702951,17.1684694687409,16.6790612461661,17.1401418458118,17.4319282762728,17.4870768498586,21.3500443460876,16.2979075531107,16.5025248716993,17.3748972265699,19.5637641413449,21.0935391725275,17.816173262389,17.2727817439609,16.6007979461262,18.0867676759903,17.2957825519785,16.5952295801088,17.2614133776252,18.0111259761968,16.4851845841884,17.2892444716072,18.6281562173937,16.9472927958799,17.661646315031,17.0972957512204,17.066232723147,17.1435541760976,19.8786756138751,17.693780702605,17.6375057019251,17.159257316889,16.7206610547375,16.7960352576128,16.593606428668,18.3861959099248,16.9215698590033,17.5533556857973,17.8049189376602,16.5676513512765,17.5739800297949,17.7487730768962,17.4772839355208,18.715022061109,18.3174685841553,16.6984980363101,19.3743674189818,18.7159553780441,16.9683203331349,18.2151120203548,17.0332679118735,17.0331352189305,16.0850966721714,16.1586049109753,16.3917280654132,18.1922331768338,16.9240721416312,19.1801933624661,16.6299606207514,19.338916527826,18.3665317633748,17.0459044706437,17.4467686164403,17.2839223798336,16.8331256192965,16.9583503433217,17.990021117008,17.1374517694271,18.0459345312794]
["Com_17106_neg","N-Acetyl-L-tyrosine",20.6886511913279,19.6131395108381,19.5611474286957,20.155795063937,19.6207218899534,19.4102654642214,20.8356622468476,20.247168177737,20.3663229912653,20.1393069356547,19.4943920796828,20.0219754402614,20.2081369504607,20.4151493706876,20.2093677413859,20.5043118358077,20.29050873618,20.9144946360808,20.8979201905275,20.2233614215129,19.8773490610688,19.370933424703,19.9046841376145,19.7158462400186,20.29728671875,20.9477981963355,18.7762941324962,20.8600000237934,20.8354129009837,19.7011943530835,19.4791103256665,20.3100441691428,20.7714210726286,19.476508885409,20.0159028065059,20.4258892470086,20.1372650322695,20.492978740164,20.4874401915089,19.8178167063176,20.5352430925479,20.2570385749743,20.7501722307675,20.3155836360467,20.6846247190905,20.091606456539,20.0763908844992,21.1068847072374,20.376705785912,20.6544334114932,20.4910813363294,20.5077001771887,20.2714365974486,21.3996943613886,21.1728944310274,19.3365006370461,19.4723065585169,20.3561274277099,19.9346258738169,20.0974362329977,20.7959781579257,19.9392277587799,20.733078895459,20.3592272284349,20.8611699761269,20.5580576104914,20.5996765573425,20.4468020562323,19.2828145996223,20.4944221051314,20.3520622337608,20.1895836597736]
["Com_1717_neg","4-Hydroxy-L-Glutamic Acid",23.1897403698511,24.2059772810556,26.3609148575736,23.8780038768671,23.061333169819,22.5850600053978,23.6980981998335,24.854742870731,24.2811071736541,24.1457298815509,22.8018289346313,22.9080019596006,22.4131202691041,22.5255502094075,21.9785248737596,24.1957733757957,23.3680189561096,23.4089617564118,23.9813609542713,21.5259929122941,22.7608604282768,23.6953637413118,23.6458888161084,23.648709892226,24.1193716336255,23.7492589238961,23.9090150608995,23.1852464058976,23.0688501294998,23.3868482376165,22.3687147299969,23.74727868613,22.7992902708606,24.2204952901164,21.6873880800923,24.8006420807215,23.2140964676711,22.524369572734,22.5779743881399,22.7465556968144,24.3504426580835,23.4867493558108,22.6086507676913,22.1652588164363,24.0911271281989,21.7494610466718,22.7207758887953,22.9069930263066,22.5208833613467,22.974460197609,23.8649096251152,22.9728357426081,25.0969536049265,23.7003330225093,22.2254078099923,22.0559712659089,22.5935268304891,22.1199919463668,24.0940031647881,24.3737925746284,23.9862989305938,23.7845569336438,22.4294064380782,25.2617263242112,22.1081861103028,22.1474122809283,22.0916851542283,23.2181840375057,23.9940605461695,24.0181155262368,23.6828125519871,24.3244026152474]
["Com_17199_pos","Prostaglandin F2alpha",21.0735480001682,21.0080290276701,21.365414049253,21.061775053397,21.076447873766,21.044500696802,21.189520718639,20.9469013883259,21.2517390337166,21.1284941123578,20.8758146166404,20.7962505168172,20.7348886123596,21.0783663538173,21.2194509505834,21.0062200913729,21.2360849251484,20.9913075479462,21.1703361596341,21.28566863945,21.006958010267,20.7268650303998,21.0141589558027,20.9430155357052,21.0578426379081,22.2052236003276,21.1346238296833,21.2524926995436,21.4397402775556,21.6985389373091,21.0914727276669,20.9231098482635,21.3757290499734,21.2044540548471,20.9241174305742,21.1293199103094,21.2557261435536,21.067853878696,21.4825817346866,21.2900063683714,21.2221248534349,21.4237563669566,20.8870828516347,21.3934212555873,21.4820931866336,23.3807490261254,21.2243308025837,21.2833253157482,21.2553135335738,20.8867416916988,21.2280189806721,21.1946266429771,20.9847685165206,21.3119319468026,21.7002854030323,20.9388083600685,20.662817026191,20.9210155828236,20.7239853581815,21.1489969702416,21.431594161975,21.159010776748,21.1039157519144,21.0956977664753,21.4313376929141,21.0625788510687,21.2459014824724,21.4745101341061,21.3009605434947,21.9726923637589,21.4356599368981,21.3204665413261]
["Com_172_pos","Methyl indole-3-acetate",27.1686259305331,27.3221127227871,26.8170674281577,26.5932122999783,24.1663047034228,23.9358423465518,31.8970467873124,26.2601013067764,26.450234169531,23.8268987218252,26.4765143667765,22.397215451336,22.1688938402504,27.3035974430834,26.3883998608771,27.7107594487517,29.8200932657854,26.1682211004398,26.1663521396922,26.1447744639044,24.1820201721799,23.7224446171627,21.9720514510016,30.6252072596964,28.5445559029417,27.1665485845675,24.9839956236243,27.5862685905186,25.9450423503223,28.1047047707093,26.079295240264,24.7914112944071,26.8005013967163,28.6348943491539,25.8907477457155,29.7170888201608,28.0222468036064,27.3280858708749,32.1072742824668,27.6108123888159,26.9385039517043,26.1122301586481,28.6688991660465,24.543188523295,26.7655339420909,26.6256314904221,27.5094918171271,27.1937458527269,27.5721730382,27.6556216462065,22.6803792657545,26.6160054007024,25.6752027944452,27.1317523864621,27.6542348371723,25.1816820189318,26.5278997441053,22.0105924045795,31.3408992605476,27.4225418888831,26.7969122036188,26.3660212584966,25.4898632199797,28.2760321814567,26.1358703794261,25.0856292009318,24.3846271477194,28.0291698782192,24.6576356306821,27.2524276171193,27.6198603386437,27.0411102002504]
["Com_1723_pos","Hexanoylcarnitine",25.6815463532919,26.3884443748672,25.0709263322118,25.8633331198074,25.6094196465802,27.2179758484899,26.9181540020964,26.1052352350461,25.651140829446,25.988821214278,28.1367465130774,25.4765975527553,26.6437027951094,23.8016674001262,25.7752252720587,26.1060649301666,26.941454408636,26.3654305195934,27.0678606665105,26.6403299612498,25.7621955165875,26.8520285476432,27.0606139342131,25.8321109324349,26.5803702482387,26.0121828196427,26.8073195300508,26.2560622248413,26.1340057407032,25.9367673820798,26.9310471290715,25.3065605275752,26.1382912161168,25.4178833402844,25.721556763828,25.5364727973368,25.0211822646125,24.9626007279903,26.4882831408576,26.2925219314737,26.0332460204822,25.3560160406045,26.9349142967135,25.4116848734589,26.5785314640259,26.2114614690581,25.2674200557099,26.1331416296136,25.0623669332193,25.1772329749258,26.0203744257173,26.4227410185686,26.6995715001949,25.3281574114204,25.552825825937,26.4843740003415,27.1374665362569,25.5339377334881,27.5835618700847,25.6824350817719,26.0097994205239,24.9839773860614,26.4598041182679,25.8405188908239,25.6496291310027,26.7800218476035,26.653838660865,25.5640175827408,26.3122733329673,25.7616171551061,25.2389481896045,25.5789043993401]
["Com_17398_pos","N2,N2-Dimethylguanosine",21.6365783829014,21.9195902728836,21.5480106337516,21.9370521131004,21.6678583827867,21.683288663369,22.1562599060571,22.3961617397441,21.9215462898166,21.6724253493094,22.5040091395678,21.7203736904763,21.8586912227762,21.6283220712333,22.1144191469076,23.410690775562,23.2389448395929,22.5547329914064,22.4186521835893,22.243617129941,21.5712933822988,21.6987039432559,21.8939113274508,21.4810422826591,21.6862272051397,22.0488126793836,22.0774094082246,22.0036269258008,21.8821618643216,22.2486720266038,22.113651224499,21.1802894640861,21.9140872024472,21.4786874172192,21.9620355551177,22.0592157246063,22.3843269769291,22.0485380767602,22.2761120831862,22.9187872065909,22.2574460364553,22.1045995267857,22.2477493365254,21.9108196400555,22.2857687657851,22.5455883566127,21.8779253985017,21.7543422658141,21.545232555626,22.0340683868722,23.2549115022039,22.0072766646647,22.6716830248761,22.9110510169759,22.4790130716413,21.8337997815247,21.6170889824471,21.2512879065095,21.6396240639428,21.8335584285909,21.8734496864499,22.0499892460277,21.8851883410282,22.378436959155,21.6697813621275,22.0550241742035,21.994017529641,22.093960132699,21.8827923693078,22.5689130409871,21.784547196705,22.0569957833122]
["Com_17455_neg","CTP",16.7517186322,16.9191321048937,17.312211827632,17.4614252500796,16.6813515517103,16.6656805232335,16.9394611285383,17.454325821728,17.2410494926046,17.8010330457491,16.6314283072852,16.7551776974238,17.8039916170911,17.3624246601591,17.6816367563117,18.1900282133376,17.0901161422098,16.967588092016,17.6994426154642,17.3621256142384,16.8917033620877,16.7791189420392,16.7742273187028,17.0044907992477,17.783484833641,18.4397332119932,17.0056441473203,16.875987217653,16.8009282958762,17.3658630019358,17.3603383767888,19.3324981313301,17.6678026796581,17.0451118376292,17.3168181056665,16.9956101445971,16.9564491274023,16.7397160785741,17.9880861494832,16.7100782904655,17.5317078896923,17.6445906494514,16.9890812413894,19.2085916498874,17.1369429009885,17.9331744704614,17.5000398996448,18.172448271557,17.0410230972395,17.3374267802162,18.2836714001214,16.6056844846369,17.7799671938426,17.4370452357408,17.1812683149397,16.5599755441072,16.5835023941224,16.772640253249,17.0124672286956,17.2394349228001,18.9264799317696,17.2430492460018,17.2862894873619,17.6097961804379,17.1331735030392,21.2744878683811,17.1134290937883,17.3313181532444,17.3609640687019,17.8918191170317,16.9295050941775,17.9377141728003]
["Com_1748_neg","Dehydroisoandrosterone sulfate",23.8786298829235,26.0776232613445,25.6711843119196,23.5364266116469,26.0281840579954,25.1947285277446,25.4464586074025,23.6781050414893,25.954591352373,26.1268668415165,25.4631307156892,25.4741717590003,24.9953005329376,24.6189685602448,23.092371689925,23.7710494189829,25.1859531240716,25.5744279557395,24.8223236982439,25.1006353981382,24.6901889056664,24.705111716837,25.4318614255885,25.2583097250873,24.4914482012242,24.085489232915,25.2862538516726,25.9074284650888,24.9769544427615,26.3153529673329,25.458019992275,23.5491298251506,23.9628730278861,24.1288885633689,25.1671122409359,23.9491384711153,25.2129134512338,24.4194567804806,25.0834137259954,23.928271199771,25.7024332996865,25.040298709644,24.5843721440908,24.3225217586499,23.3062592949479,23.6596137065488,24.2794443144847,24.0031198463513,24.4432965397517,23.2270825712906,23.580327572074,25.0626958212928,25.9064668059553,25.3015331152114,24.7941549288969,23.8741411162842,24.3801152907287,24.38594132364,25.3389820908432,25.0087997155451,24.5952523893839,25.3202399219855,25.5875455159252,23.6864918434692,24.6961433400293,26.0427793896472,25.2536010744048,24.4418053109876,24.8187099009915,25.0158588916478,23.9919629927132,25.0248758785989]
["Com_175_pos","Omeprazole sulphone",21.2510418256322,21.3188881727991,21.038603700113,21.3634267897495,20.9363075377799,21.1968311900093,22.0134983006157,30.6867350590599,21.5026584424366,20.9734680905694,22.4135911228068,20.7929323270632,21.3729374430563,21.2734438075714,21.0832114181775,21.157563738837,21.4119000021171,20.9044566263543,20.9488686664532,20.9968212668525,20.7291914378506,20.8569032557747,21.1833380737367,21.610568961924,21.1855891165947,21.2263046451104,28.6321100979137,21.1130953105796,20.9122160310165,29.9474664409098,20.9106724637918,29.946064715714,21.3333474860685,21.3031505962751,21.3233047255824,21.4016988242283,23.007126889476,21.1530694572061,22.1414716693991,28.9023113797942,21.0906562664033,21.1798580863749,21.1818107739987,21.0384665293252,21.0389411783416,21.025902974913,21.4553569389768,21.3634492010426,21.4407015161306,21.1573664467644,21.1082372766315,20.8730979914829,20.9107681455125,20.9534579405102,21.2172956447567,20.8806058370649,20.9784064611645,20.9242567832938,21.5461432059686,21.2766704106876,25.6104782487337,21.0674950602295,31.860412438784,21.5084428351973,21.3335125259084,30.8618959281294,21.2799424875682,21.3970575418006,21.2276116350964,29.5732232055693,21.2072403547059,21.1737954769174]
["Com_176_pos","Acetyl-L-carnitine",30.8038926927961,30.3631360762614,29.6120776726022,30.1426865376615,31.7911584360221,30.177533814301,30.1821568533449,31.2158479808741,29.8066094143997,30.2754040941816,31.7693997493248,29.7180975319987,31.3659691271408,29.4026043846872,29.4050931588441,30.2655262889708,31.6232794975242,30.675568695997,30.7865230240697,30.6967841396319,30.5399655604606,31.3154859205681,31.353586301505,30.0010886733018,30.7595474951571,30.6072376077125,31.3951776044449,30.5111621207238,29.9503880781052,30.8328156093833,31.2015269795736,29.8392529137668,31.0007026480592,30.2270616781601,29.6816390406141,30.2925340450876,29.4189201987557,29.7282961142443,30.3255393647029,30.6878763516263,30.077523636369,29.8294031616741,30.0645480910217,30.0826312635685,30.8008644124448,30.7041709771469,30.2322143010296,30.5818577427378,30.0212486212986,28.9563696076646,30.428334934716,30.9457130753848,31.5336017581458,30.0633508138824,30.0071500088158,31.5590379327886,30.6358566631616,29.9778052362135,31.8010447421448,30.0617776898186,30.6199306436475,29.5057825820038,30.4591472114294,30.4733278636835,30.2080929645176,30.9003834658488,30.7637025484771,29.7852023414134,31.0608119360849,30.2749016920203,29.6928795402961,30.0405562959636]
["Com_17723_pos","Thiamine",20.3394436038968,20.4885512937763,20.5091800822877,20.557451899476,21.6181261985357,21.3090456890809,20.1224566959175,20.4200230136395,21.52285910983,20.4189359706635,20.3368937890898,19.4505245956092,20.820812379133,20.4274448023458,20.1539308709957,20.7659351788942,18.9263537991921,20.4597376617591,21.8767171999791,19.9927699296963,20.4873024207025,19.8824490792563,23.1685357452942,20.7887528009043,20.3082750757069,20.7595674295027,22.5530541138589,20.0932677031569,20.1186131866268,20.5070134543581,18.6227546774134,18.7138946322155,20.1587106323636,20.1192944611406,21.3419981825723,20.3886778387197,19.9256874129264,20.1841744536624,20.7592165289353,20.0673581241834,20.0533291450372,19.9334547214165,20.3101387570395,19.846276280198,20.5394327406662,18.6408145275757,20.5196578024327,20.0802430811955,19.9903692747247,20.2931021331939,20.7179977219519,21.3653584018192,18.630807615923,18.6115931565636,20.0376643207108,20.1779850579264,19.9247074605355,20.2851544499995,19.9019489420688,20.5150657993333,20.5323972484106,20.5174809470065,20.7926575880441,20.1649386863035,19.1726641169353,20.1181155346031,20.0528467529866,20.0684845618081,20.5502049685727,20.4519489196181,20.3790534509988,20.1731463512957]
["Com_1782_pos","4-Hydroxy-6-methyl-2-pyrone",25.6209477605885,23.0741417757647,23.8666426586622,25.8269309560672,22.2677104212913,22.733107841987,24.4597262936339,25.7308434309215,24.7632964053257,23.702865287702,23.1559943641659,25.4259071218111,22.9192516428649,27.4499755296698,22.2346896211628,25.9021938903656,22.2989544776002,25.429357240471,23.6202256581682,22.7833270376161,24.0850104074501,21.8152267962794,25.9655324955001,22.1174882152993,26.2355140693461,27.291669717038,22.4895575619333,23.5563914112417,23.5775581145855,22.980184620703,22.2312082287856,23.011843616047,23.755148230799,23.0520213002169,27.1722685151879,23.1838600988016,22.6625177139825,22.6928965024198,23.8744922325119,25.5709478139719,24.2099849718398,23.0712135655946,25.3274717057957,22.3146017460327,23.9941659389284,24.0435292005854,27.7563706637967,27.356488251362,26.8904538672262,25.3095857843684,23.4706609119238,23.0319937914747,23.7980111978356,24.443562415848,26.3691102365588,22.3707972065619,21.8554965294546,26.167201880229,22.0847679188563,23.3238861624783,25.8455018287468,22.2294210501685,22.2569392147113,22.6437918312756,26.1000526797341,25.1346405403008,21.876651972581,25.8840446148308,22.138702177825,25.5684783501597,25.1569827309813,22.4411312409393]
["Com_179_neg","Phenylacetaldehyde",23.5421826683184,23.9181556964882,25.2691510043489,24.4251302753219,21.3665023125419,22.0124475731984,24.7105317570224,23.1842166817617,22.9070700824147,23.4304435023787,21.7669156688302,24.1153202358161,21.7868046283162,30.1501839232179,23.3454593796329,25.4222198516511,25.2236805247827,25.1202855038519,25.2307965053759,23.894321787161,22.6054791705887,21.3101045933386,23.4504040761053,21.5485211207964,23.3511943853146,25.2212233447167,22.1706603429892,23.2889732989306,24.0696814382701,29.1886860525089,24.0095099319697,22.5502737809584,24.152556531756,24.2149965532674,25.8818953560812,24.703464847084,26.0521900282158,24.6269768255402,27.7292853438287,24.6222476293504,23.6092398985094,25.5786786818277,24.7840676621205,26.4249919625572,26.9665330266236,24.3483622448977,25.2490841666737,25.6898094033479,22.8831770900499,24.0369912627335,23.7549082000633,24.7875760062924,25.0522441154646,24.6262289232124,24.2525859071047,21.2096066531148,22.2923628347057,24.9859427769955,22.1329277142632,24.8074681534482,24.8688318575092,28.45254478574,21.7606148386128,26.9395107065691,24.6218190217205,23.3384844712694,24.5662249548781,26.6729274439285,28.1460361600925,25.0284247183208,24.9677468178402,23.5228805308975]
["Com_17901_pos","Estradiol",21.7435099593067,21.5367273932414,20.905466918287,21.1062948375809,21.641382664543,21.8825123950236,21.9084940442421,22.3621855153624,22.0273391982714,21.6823083022884,22.8821866031614,21.2346372776608,22.0487034656718,20.3695336342324,21.4256538428285,20.565359665927,22.2696128412943,22.1405837872932,22.6479410096479,22.2592737848729,21.2363319888474,22.9791738001879,23.1447750298384,22.4357841492822,22.1490738778084,22.2463385467324,22.5354823924021,21.8816121452225,22.2775845510768,21.7530829685812,21.6991542745848,20.7671044247523,21.6747504839015,23.0828344108516,21.5688971520991,21.4585615744103,22.451612686649,21.4390146178706,21.9644088775292,22.4081866246005,22.0586763469302,22.2898276272155,21.5586636557998,21.2744067714089,21.6695794261585,21.7952510462944,21.2305158236643,21.3506198882974,21.2625433381704,20.3705238108102,20.8053731658099,22.2746534331365,22.2748234834295,21.1558076030881,21.8002532681778,21.9504436883062,22.3183990276321,21.5766923499351,22.3896442656807,21.2531656096642,21.6934667786986,21.9705367839796,21.8501593920452,22.5929731051186,21.4100379500432,22.3213454084301,22.1142909200259,21.0043236793426,21.9056825630069,21.5374347922631,21.240202501407,21.9752096963864]
["Com_17973_neg","Glycerol-3-phosphate",20.551111595516,20.6054370068211,20.1913697991771,20.5721727105476,20.6707546470862,20.3099498758177,20.817299809174,20.4955650959182,20.5517149652922,19.1183401575377,20.3462874740996,20.3919035756586,20.4977344662758,20.7424858390228,20.2768901906225,21.4733975698667,20.4947480231391,20.7618557590115,20.138316008633,19.139858909003,20.7236784999212,20.2829783588024,20.047203502423,20.3443313332738,20.0364182501865,20.4746997339299,20.4931372009058,20.1560181576013,20.4185223269892,20.7097481956317,20.3402666771387,19.7668145240889,20.7498055051246,20.8026460813388,20.6986506832052,20.7034463838803,20.9617862768628,20.6483336079956,20.8759448975697,20.6468024120722,20.5696272420201,20.7810100322971,21.0236168224144,20.5498799706305,20.7742198329442,20.539040533088,19.8749494208969,21.124716435977,20.475914498521,20.1452543467742,21.3094184097736,20.5621516845294,20.5418851051518,20.8378304645864,20.2506737262168,20.2130990838014,20.4556787567194,19.5933798991117,19.9962295791468,20.4105218228617,21.2156369866475,20.5569778799681,21.0739163867721,20.6522389749098,19.5262986283014,20.6060399678377,20.7165986484496,20.3630993882895,20.2639449099129,20.3057735532161,20.5148672481858,20.6660761328558]
["Com_180_neg","4-Oxoproline",28.5290701381264,28.7983371445885,28.4297505205844,28.5246535359935,25.7737185561977,28.1797923671916,28.6511590906034,28.5638983790973,29.2171422279708,26.2301702636786,28.8290438579103,28.3013881241236,28.6111297861244,29.1051000357882,28.0533839974735,29.0481505854956,28.4647446318221,28.3250074730486,28.7101584266713,28.892778107507,28.631929623414,28.4761192933564,27.9556916422127,28.4716949472073,28.7120747641784,28.7579391934482,28.7767232340388,29.1073980098271,28.7828425130002,28.6616179882423,29.4660154401506,28.1085907817337,27.9452640310917,28.7154196861445,28.329777583197,26.4090240878164,28.4031355885038,26.374198797528,28.3437402146071,28.7967159112538,29.028186701351,28.5132311016883,28.4802510489198,29.3651729012064,28.7844785742036,28.0585544847741,30.1944637697388,28.5309946139106,29.2885975012974,28.7177753993225,29.061874430578,28.9385828319953,28.3713608238757,28.4792956918269,28.8890259522582,27.8121733533133,28.434926706151,28.0713872748953,28.6159972272639,28.5598801121394,28.3424184702223,29.0048450744283,29.7189111402955,28.5849772141202,28.8325784460206,28.8610779791436,29.5535069652403,29.0682576522068,28.4471076110738,28.3359872284599,27.9516911071364,28.2308178248423]
["Com_1819_pos","Norfentanyl",18.2582234106418,18.4140209142884,18.2421092841318,18.3645336067334,18.1656164212068,18.2673069765192,18.3399828412845,19.4811825190835,18.2987778136692,18.2962789110715,18.2304885505556,18.0609794737519,18.039836721551,18.4045203421135,18.3716371197939,18.2734452116738,18.6577208950317,18.2868116520415,18.116393725641,18.2477006058337,18.2418545017583,18.2560842278562,18.933577390521,18.3527777761949,18.4362474122929,18.3549351956402,18.4897770909606,18.5907740587314,18.6548522257032,18.4841398104645,18.3199895809646,18.396538940999,18.3869816496536,18.50671614645,18.1476146242782,18.1904073216502,18.3795323157991,18.370976887665,18.5102429130032,18.2251453341653,18.8159262323799,18.4967525102298,18.3221608942739,18.3057422309385,18.3978070488172,18.2328117493633,18.4481741137909,19.0351075203736,19.0563275422903,18.1793584944906,18.3551759998546,18.2318876093354,18.3232727455213,18.2421765595742,18.372275747067,18.4091030475714,18.1884091597037,18.290746648343,18.141251866435,18.5459810454432,19.6129769425722,18.5820377577644,18.6525948137011,18.7962207967766,18.8284010510501,27.8993929985614,18.8442641371567,19.0143399448231,18.9525145836491,18.7157879089629,18.8562974688021,18.6784453129833]
["Com_1826_pos","Cefmetazole",20.5621597217891,20.6933969666168,20.8274995530323,20.6740048453667,20.5194088991708,20.5772613531572,20.6506823267195,21.5777715033842,20.840314240145,20.5619804975047,20.6207762247522,20.416141125866,21.1011797235297,20.6480594168729,20.9001563856762,20.6188406131345,20.9407417075205,20.6216622163796,20.5360435073475,20.6054585809123,20.5018553292435,20.5318187064248,20.8974224495783,20.575504345657,20.7416212038158,20.7998920442129,20.7213911841451,20.6792252059629,21.1885419015307,20.860474281968,20.9547836200056,20.8932782293069,20.7565972642133,20.9414329285028,20.4933753343856,20.654106078875,20.6646230385836,20.6063368672042,20.8052023576951,20.5528938538835,21.2219845729758,20.6769325561273,20.5198213208323,20.7519328907723,20.8031356937053,20.9844420153085,20.7168211163257,21.2666983948298,21.2638577395883,20.7777782567619,20.5699303160657,20.4478164950565,20.9939898435808,20.7586249805126,20.6321460826757,20.5131791012942,20.5233457243415,20.5956910613881,20.6148634355119,20.9005587442916,21.2268533088245,21.0731717144296,20.9458985127839,21.0549971040728,21.1163547943561,27.8921223246151,21.0852715851942,21.2419972593854,21.2024370226638,20.9997060365683,20.9431922373721,21.1607833825718]
["Com_18262_neg","Glycyl-L-leucine",19.5503030985833,19.7043160305318,19.5083047605103,19.9283115121354,19.6595164815643,19.4563977835508,19.7288632184273,19.4620691260792,19.0556416996047,18.8388098604746,19.1145206421945,19.3871476923162,18.8958830656094,19.588022911511,19.5099235969925,19.1382305319692,19.6245741084456,19.2755326457991,19.748601210591,19.4050923746124,19.593452154446,19.0928637547615,19.04949486266,19.1988519245522,19.1470071269798,19.4566425615367,18.9261337267719,19.2923616328083,19.1978450908406,19.9326127357611,19.440722121096,19.013935741159,19.654370517613,19.7104686295195,19.2647907758502,18.9161856617438,19.935665167783,20.0285123549886,19.7405906991391,18.486893288599,19.5593258647636,19.2506041732519,19.6562232224782,21.3118989599538,19.8308446793576,19.2573095173238,19.4143184560999,19.0022040868193,19.1767015148015,19.885899665585,19.559487583155,19.3820505517212,19.3498156815181,19.3471789139812,21.2088979337716,19.3385835837998,19.4794566515729,18.9954313842267,18.9310828588199,18.6876435098326,19.0373240937293,19.3699931909699,18.6749420530011,19.619619024801,19.9164859524459,18.8552306790579,18.8802143994971,19.0805510122703,18.59095419107,19.4094207604084,19.1886783575141,19.4977880739913]
["Com_18303_pos","(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate",20.606183697592,21.2026998183323,19.908959999773,20.9957084823809,20.8341017846341,21.1006264377334,20.447890430954,20.1275422206574,20.5921696368902,21.314177213433,21.033968237279,20.2479662004041,21.4465034905934,19.8802520364755,20.8626357602702,19.4722604468051,20.2536527057472,20.2575764075967,19.8503469243003,21.4010249236148,20.9311497518757,21.3171779755518,21.1799594572701,20.939862549651,20.0733898271618,20.3487327644223,20.698370264406,20.5718672054892,21.4185070093411,20.0389348297518,20.492668103836,19.3707274199874,21.1582459289643,20.6409196637327,20.7459371759152,21.0632501823617,20.6591258345218,19.556902077983,20.8746940511861,21.2429134743182,20.364849730107,20.0379528693156,20.0046679302357,19.8313177075344,20.8267377592409,20.0263250210253,20.4662691262004,22.0017295187208,20.9099512868454,20.0006886426457,19.9235664970119,20.9246285378522,21.3944497152538,19.8484499635268,20.6642647147186,21.1533138522563,20.6739285408452,21.1603023563729,21.2758291580705,19.8836463620362,20.7760575952959,20.0612138481689,21.8127579281247,21.1160338107888,21.8880737130497,23.0924115765791,21.4837531303454,20.7943664681702,21.1273206520784,20.4624000676274,20.4372713624022,20.9881250899091]
["Com_18486_pos","N7-Methylguanosine",16.9119051766578,17.0993845862465,16.7117111000444,17.0187252687585,17.7053884793368,17.2655029001643,16.8061533487639,17.4911295346905,16.8457923947146,20.9440376015394,16.8365367793805,16.6066283961578,16.6434917392658,17.6451788607819,20.9082004282748,17.8077868048663,17.2851435890913,16.765608723714,16.8096191170401,17.4566286446971,16.5675486634047,21.3712313449481,17.3048499411211,16.9702028015742,20.3449768906219,21.0172582240446,17.4837539905678,21.696187988838,17.6581021214747,16.7793201955903,21.5243703588077,17.0118629502931,17.0518832874117,16.8034298517163,16.777572949289,16.8246950321471,17.081031242411,16.9591775040508,16.9624122378666,16.9021860051174,16.8029830312194,17.3940100212397,16.6521232951955,20.602147967674,16.7312162910375,16.7056180075833,22.4011966884735,17.0009290840128,17.0388093891189,17.1978842958268,16.9852079820737,16.5443802821199,19.8191746092312,16.7364714296386,23.1681108582667,21.7070941473714,17.2663588899024,16.7776795505528,19.1550709428811,17.0118501175921,16.7612562941055,16.8149628467184,19.3303318558604,17.0469122617583,21.8120616906838,18.1034153055632,17.2190776882175,17.1588038942547,17.0138924738502,16.9565111381268,17.0975846977177,16.9793782189977]
["Com_1857_pos","Caffeine",27.8389994894854,24.7953597835218,24.5894713485901,24.6851849263922,24.5984667314933,24.5638020218534,24.5501659473243,24.9021240527475,24.8064668163336,24.3780982467312,22.9762796734136,24.3621495022563,24.3763467245748,24.4411738023505,24.4692937153511,24.5336628327379,24.8543710576261,24.6120676893092,24.3680774260926,24.4999930404767,24.5001186320935,24.2822350155199,24.3355009257383,24.3511422961094,23.5235802967685,24.4011082813267,24.5782195433473,24.2710213774333,24.8224211387234,24.3364854230222,24.4926033411737,24.2662353869346,24.8148684802746,24.9035624800701,24.5138318489625,24.583144855931,24.574358970435,24.5765507966057,24.5559733760759,24.6090834088452,24.9946477927821,24.5629317625237,24.535900861938,24.5617008371855,24.382896581874,24.5929112446201,24.5250627763052,24.0709936212383,24.1931048266317,24.4296187714666,24.5910498926068,24.451500679069,24.6542976534486,24.4630833062468,24.3731153891855,24.3971249317984,24.3603855077878,24.1470524666121,24.1544047809218,24.5316706557013,24.3458881776401,24.4567095763301,24.2614359422615,24.2582563787415,24.2113802272995,24.1613957212075,24.1762352369035,24.3641858069089,24.3178150647441,24.1889052156134,24.0386883601988,24.7013323732002]
["Com_18582_pos","Morin",20.8417444699035,20.7273700898485,20.0841114508643,19.3497569385909,20.3035525915891,20.6036035401151,20.7623894278186,20.5347254680203,20.701322433429,20.2924874185628,20.2118064475915,20.4248738497616,20.2635657034263,20.7597151070584,20.2554682042532,20.4640665970933,20.6731485524521,20.6502171201506,20.7529399557014,20.5974931128888,20.7667437309148,20.1043018046697,20.165791152428,20.1714821542273,18.4980354631764,17.9747418815932,20.2399657706675,20.9151598828521,20.9189222555555,23.2107725242613,20.7189473873235,20.3659119834499,20.5840766952129,20.6380828053367,20.4122138477944,20.6294776676619,20.6231083799491,20.9078768206361,21.0356027488302,20.2864070733144,20.8053830785079,20.9431887490176,20.5300385482381,20.4924547698501,20.8954739657947,19.7467813994254,20.8157802128319,20.7840605152481,20.9543062316512,20.1471958143925,20.5460667417124,20.5897325256617,20.7465573734004,20.6858400224718,20.7542418313445,20.6628296291587,20.1948608001942,20.3659512346379,19.8687472386552,20.89757346817,20.6169392818474,21.3033831133836,20.394960023733,20.7619470755645,20.825613777793,21.0352296776761,20.4544474284876,20.8586914204233,21.2358852623494,20.8114700239165,20.5433382214126,20.3871339877688]
["Com_18611_neg","2-Hydroxy-1,4-naphthoquinone",20.8922526408081,20.6453611224235,20.9311677228614,20.9455900933363,20.5415582283,20.579884116143,20.9590384345354,21.2019430115743,20.8537418429713,20.9159914622652,20.8433429405361,20.99457044843,20.8653261530111,20.8647448682364,20.9654763512339,20.8579040427711,20.251010098995,20.835833703935,20.6811190628772,20.3989998289713,20.9401634512804,20.5491207250573,20.4809022437698,20.6524323478826,20.829313983778,20.8264759288255,20.6272675429201,20.7198107920474,20.5201471181559,20.8553102313235,20.3942061223624,20.7021159264363,21.1674886751847,20.9855199535043,20.5170675297381,20.8043340994184,20.7687866664744,21.0254355377278,21.0251154272,20.6653836179791,21.0599669255503,20.8860553574965,20.8432287018273,20.990832018971,20.7026016464143,20.1630607181191,20.7827143120807,20.8601322484685,20.9191734322908,20.904784721147,21.1961405271144,20.7376466484129,20.6535910394129,20.7423123163522,20.3516812696748,20.2546257209382,20.4969260634049,20.4993922978773,20.9990693556201,20.8132894381689,20.74433318624,20.8638688951835,20.5529538811605,20.7729798783392,20.7439073176244,20.4333671406476,20.6302184231138,20.5769802184362,20.5620015822257,20.5649570734145,20.1946119246484,20.6823177957286]
["Com_1863_neg","Itaconic acid",25.1510798938163,24.9341666727843,24.4708903107608,25.0496250303886,24.5196109709658,25.0073075617174,25.5867104115598,24.8881684558771,24.6691443925209,24.9465629158873,25.5019398410675,24.7056762581793,24.944638336342,24.7813360995506,24.6527042442164,24.332421501433,25.2085692839543,24.9014181164844,25.3667818751106,25.3575723269517,25.1594736823372,24.9581458372247,25.1180206083218,25.2889858867952,25.4994964672428,25.2927396002272,25.0431739759618,25.311864272214,25.1938259445435,24.6154810513191,25.3696533001273,24.3024244828343,24.9374744491779,24.652080293905,24.2539196501565,24.7076757518576,24.7450638087702,24.5879557983294,26.0084397248805,25.5588378456089,24.8906932068342,25.0963741587477,24.9198859887105,25.3028707930411,24.9617215007682,25.4617315966829,24.223861642096,25.4853643451344,24.5618157568049,25.060249929545,24.572483623548,25.1482206433773,24.6023272891312,25.2970399830556,25.6174036998733,24.6910862408544,24.9144765532827,25.5621739664406,24.4293761817864,24.6570865188413,24.9657198466896,25.0671054115443,25.5182119963178,25.2047313520125,24.8197655340851,25.0395963302687,25.2780287412095,24.6177233618208,24.5793655180898,25.1944450815795,25.5546591869154,24.5285288543284]
["Com_1865_pos","Bilirubin",24.3967269955934,25.869747617354,20.9032420237118,25.0217371641631,26.5788378068397,25.6101839643281,25.4791870773163,24.4518282028111,25.625226404837,25.389959919074,26.0303792988372,26.2414734948631,25.0557196175323,25.4200784895082,24.0879413260793,26.5438648365262,23.58443074474,25.2557747538239,25.3686740442413,27.9090639564056,24.75818362141,22.6436726139955,25.4325099010459,25.3047050345967,25.8832907685309,25.1532608622688,25.1582939379348,25.2264164338345,26.4398132847371,22.1866100018618,22.16197610619,24.5431722046794,24.3860709077251,25.2307629143785,24.2682914522782,24.5970740459451,25.7073408276126,24.656045103704,25.1534003574933,25.9885803316173,25.2509610561399,25.7803512956851,26.1518109467059,23.1550896192214,26.8690750389694,24.4056951086381,21.9663072657858,24.1755982728836,23.3448881602016,24.8413334914516,26.1335119978702,24.6270162345837,25.1254324451721,23.5190397096645,25.6948122587167,26.923700386011,23.0136179171127,23.3673609333017,24.9369600315763,25.9480319401462,25.1786515526471,21.0467059563067,26.3371987533076,23.729248736882,26.2109315844881,25.9292031236399,25.8767361169015,25.3560910280529,25.644066851765,25.699918257712,19.100518924383,25.6363358507854]
["Com_18792_neg","3-Chloro-L-tyrosine",17.6932339430084,17.9232736027341,17.8956946299292,18.9787252602491,18.4315460428646,17.683745640988,19.2166921428043,19.6066862985472,19.4573836731852,18.100679509298,18.5846919160941,18.2568332982911,18.634898016854,18.1269735582996,18.6539063417739,17.7695027012634,19.0368858425344,18.9869921688698,19.0162375371175,19.0032754377798,18.4429574773142,18.3207808971038,19.921412530681,18.2493613622079,19.0584181724124,19.1396062550312,19.0941473126613,18.5558882491363,18.9711710423993,19.3439276077976,18.9348484182359,18.7600527913592,19.1442977403447,19.3437550789937,18.4860744820458,19.5656829963629,17.953496107994,18.6267062223585,18.726163778461,19.3501770932278,19.1235801163718,18.3444478991895,19.8622207591431,21.2646373392299,18.7320804006874,18.8972521513366,19.2335311248801,18.6779700303443,18.4922912284543,17.743849049032,17.771685059985,18.7748236743038,18.8870664190173,17.7383435611422,17.9360797781082,17.8457819062178,19.7190845138185,19.3517424251059,20.0402847905997,18.7464783366329,18.3744596142751,18.7833339622106,19.8150438701609,19.4652348611952,18.5824967112276,19.1000169334352,18.2515712032747,19.6437912894041,19.6763716024847,17.9287771248352,18.3011298677696,19.3866033740118]
["Com_189_neg","Val-Ser",29.5690286382676,29.6762141714357,29.512314029722,29.3884353662315,28.9592259443486,29.3160890578306,29.3306472088989,29.3035046247255,29.31791649143,29.8267515911715,29.2436294131369,29.4603808735005,29.6005641826128,29.5934077906529,29.2389199014357,29.175732339319,29.1212399298197,29.3271381854372,29.1490325072389,28.9966842875946,29.492936279857,29.1908169564672,29.0122291855229,27.421557471977,29.44134572186,29.1639706192578,29.437097632966,29.4118342270566,29.3271157748803,29.1233738941979,29.2590394631606,26.9924570377003,29.5660645371519,29.2758802316058,29.3123426533718,29.3947770146009,29.1499978607726,29.2664072288863,29.1629926919868,28.9485316161877,29.1913747112609,29.3469113671348,29.4358155533056,29.411298210438,29.2380629526862,28.9380993481756,29.2844653627097,26.6343076373632,29.540213791827,29.6283211261518,29.2097389738124,29.2699004350248,29.1152166978139,29.2927589464295,29.5051476673887,29.0275858521814,29.0534505390933,29.8273853424288,29.3880339243396,29.4545263650246,29.2182070283461,29.8320288550441,29.1758116271414,29.2884584695644,29.152468650732,29.2978753691655,29.2452248955831,29.2458793039491,29.0488944449856,29.0041854364934,29.5196239645133,29.13019017283]
["Com_19_neg","Testosterone sulfate",30.7740233306919,32.831333450624,31.8705072475745,31.2572866155487,32.4064074537022,32.3012765427893,31.7365108371871,29.1558180417838,32.6313055503,32.9857613700407,32.3239682078128,32.1925376722905,31.068979021897,31.3303875038616,29.874655749625,30.5903437169957,31.4576250395251,32.1463630994192,30.8891304692033,31.9695891320128,30.9814733970745,31.8020019551646,31.7017687966415,31.8546353041684,31.9312034476656,31.2297227802177,31.4540493683104,32.4214576484943,31.9709373895694,33.0754826401419,32.6936782609747,30.6758137033022,30.2343397889204,31.286421538308,32.0959746534585,31.3384274893846,32.6606056841734,31.3882300635306,31.3229423853742,29.2615908064854,32.6514079511752,32.3368139889367,31.5278077271422,31.3218321560127,30.1716283376122,30.7256511427472,31.3650669829828,30.5459558439506,30.7784132635692,30.1726836285838,30.2763125897317,31.5603038847999,32.5884713438229,31.8544756897141,31.5442240516153,30.1653978470176,31.5206844075735,31.6035801839274,32.0789195769181,32.0889484999581,31.3917131590751,31.7490362878844,31.509496740705,29.9547195489888,31.3194118756136,32.5505220486983,31.7717289643883,30.9423396016648,31.4092540112169,31.9931688221005,31.0489549046353,31.8398529749039]
["Com_19087_pos","LPC 18:4",21.8398310282851,20.2683414362791,19.4255195242262,22.3891025992357,19.9218365432445,19.5664688730477,19.9529410429408,19.5176484204363,20.3887119922652,19.7867737750242,19.2228734746013,20.2927708680902,20.2255213480458,20.731011781672,19.2299530083984,21.0416451055245,19.0651313443902,19.9324346779606,19.7242934335331,19.4326373641667,19.3084349053652,19.3292208455099,19.3971473963121,19.6520928857974,20.7776028673631,20.5502828082474,19.3613724378139,19.6211385361916,21.2966231397639,19.3892339718705,19.3192960828221,19.6281143833861,21.6997019892042,20.9698928703478,19.7156096706491,21.2963230397601,23.0631503792318,19.9891154089029,19.3789463472484,19.1618670748726,20.632909185357,19.8681435838374,19.7462838965906,21.2677847448891,20.7013440951143,19.4117275818585,19.9641912167497,20.1106421013722,21.5880718625091,20.9243226665929,20.9896476792732,20.2313320057604,19.818107685247,22.5898619612328,20.9318248377294,19.2838504547145,19.166187956983,19.2306073437758,19.2326197384474,20.5573192741601,19.7718988117013,19.6876805158391,19.7681352935619,19.6193124852654,19.786475191685,19.4330618121506,19.973349803516,22.4243811016762,19.836827424028,21.4970394828793,21.1918267376651,19.2762104915239]
["Com_19198_pos","Syringic acid",21.3691166346142,20.6736350236352,20.2890232083059,21.1052144359941,20.3435642244328,20.5748544859373,20.9351301977049,20.5151028656576,20.394382405997,20.3555599120215,20.5412003138387,21.2180501582454,20.3164462167702,20.6605639892425,20.4828880569694,21.1271808634127,21.3556040938306,21.1874042214286,21.2294970443924,20.9787465240768,21.9454714232644,20.3693364697583,21.3073301797285,20.4284081291012,20.5377094829411,21.8698406991132,20.3767603615972,20.4198961401745,21.0876966319512,20.2921533806993,20.226550076691,20.3006451110742,21.0634250816019,20.410252811791,20.5292755983687,20.5531120965787,20.702298916843,20.5273205410529,21.0271418435531,20.4763996564747,20.5112623171919,21.0081211268229,20.3341945451048,20.4625609421982,21.5349208084362,20.2303903845804,20.7934782483288,20.8471696216533,20.8507148656419,20.6539965026459,20.3591466849008,20.9481763133195,20.2898205781974,20.6758238840157,20.5943302941196,21.4552407109589,20.5211968066559,20.6241407527655,20.2839699961432,20.558180115416,20.8928406358379,20.3537038994768,20.7913035719081,20.6254721555708,21.6676978149959,21.4507427521612,20.7464374300582,21.4765351019033,20.6748831713147,20.8037178223786,20.5175421910543,20.61337152706]
["Com_192_neg","Ethyl paraben",20.9275118396759,21.0208394059236,20.8402305336825,21.3140855133572,20.9049904215186,20.5179907455897,20.7570565012594,20.582166073981,21.0619853667129,20.5477665154681,20.6077935989293,21.4196979281885,21.082797640799,30.0726253186134,20.8030211361371,21.0363496691078,20.7036738339228,20.7887411549628,20.9783582640709,22.2110115712276,20.6278702883782,20.4895595389774,21.0406269235158,20.8573145137092,20.706273831832,24.7062333965155,20.493187240251,20.7595341569977,22.1101199362986,29.1472416781675,20.6049323196065,20.8248793469959,20.6997999600281,20.8153651178391,20.9952103840171,21.220112320919,25.5914656671804,20.7823076579774,25.7570485974433,24.0661224448452,20.9062278425871,20.9348918251315,20.559771518861,21.0175419510947,22.579395594529,20.5992760695362,24.1895018143477,21.6899916668298,20.8814724459422,20.9905723535066,21.3116565402253,20.7597439199927,20.5931922989892,22.0997292725292,21.9418143871511,20.3332135217613,20.3261544030463,20.8231690530472,20.9540111853498,20.9074083159573,24.0269009368304,28.2135842205284,21.2595376281276,25.658785637698,21.0939680993737,23.0223089778022,24.4523291489395,21.3407952051184,28.1354031892119,22.6416100477679,22.2453158147708,20.6353023464055]
["Com_19224_pos","Emodin",22.4560902922645,22.4456614062976,22.0327914715094,22.7235343977724,22.3497028270869,22.4788654723393,22.5352850560056,22.260107347921,22.425531725956,21.9755845285155,22.8953211263629,22.4461060247303,22.4640476585183,22.7225840439365,22.3592027274368,22.6111113074024,22.5088813005446,22.7868082315509,22.0901979805269,22.5898455282616,23.0269870561365,22.4171926859779,22.2554399764314,22.1276337778064,22.8247356743328,22.5165290175697,22.5424434633162,22.9762705381486,22.679891647573,22.4979187041896,22.2198624264494,21.7398983446507,22.9944770673344,22.5711140783046,22.3102955902879,22.4164331526785,22.5003075518647,22.845706363562,22.2685169968561,22.2879938072486,22.599790314643,22.1810803587155,22.6751932764724,22.7988069259578,22.5324524321342,22.4196594803229,22.5715234221058,22.9177217727135,22.7175722825235,22.3646031769895,22.8763319571332,22.4732893644477,22.9782776622009,22.5331301104979,22.6111849338785,22.6550919428058,22.4602767109549,22.1628067547823,22.1385981353732,22.8546730660716,22.1794961799598,23.1113470223834,22.2859832805638,22.7458853431962,22.449622779157,22.8640600464833,22.5746558953424,22.9642112092238,22.3019317313399,22.3924608569102,22.6921818507885,22.2844089567951]
["Com_1924_neg","3-O-Feruloylquinic acid",19.8742831738014,20.0906069984767,21.4726207949949,18.8506246928952,17.2053364273577,17.2860540100176,22.4558655425311,20.9776559523059,20.7890355407409,19.247934433864,17.8063647749115,17.7974845271395,23.9792094733878,18.4322258276686,18.4356371220266,23.3592688561165,21.4693266309398,19.2381579838201,22.5542971773238,19.7924490486463,18.9505998193215,17.2915601017441,19.7887338973664,19.6419355440159,19.3433452835908,20.0182030468428,17.6001526117783,18.1111480372602,19.3632993148411,19.126243923312,19.3124274523489,20.3814316494477,18.5532450572576,19.7456153296214,22.4197633634219,21.0552789026991,17.7256249230605,26.14057402735,22.3606511752285,19.3576415629128,18.7310654010437,18.9109204509297,20.4691362262126,22.1357483319545,20.438772420434,20.8074318455862,20.1922824862459,20.8917146656131,21.4091718570198,21.6581919954125,21.4566732790272,18.20224575561,20.4953845934208,20.3291285871681,20.5718779507915,16.9754543765387,19.1907196976873,19.8018163898281,20.7520095712222,19.1593447299466,20.1189939428345,18.6728903454926,17.9285253524231,21.07205166677,21.0146265348611,20.3828179390091,17.8708233996728,20.5266893272834,19.1776054735949,22.2387943871607,18.2004847629465,20.8900980438789]
["Com_19253_neg","Xanthosine",17.5365689946064,17.6522529650513,17.5644665566708,17.4815010078978,18.1196976415276,17.6103447683224,17.9323119058834,18.1728911130454,17.7089019910312,17.4490995557902,18.2847470945024,17.6739180298684,18.1396741656994,17.2902748851165,18.1076123932765,18.4385895278267,21.0132261996206,18.2078034567271,17.9493522159127,17.8297729572899,17.8986589896699,17.0042611644592,17.7284801147019,18.039303645258,18.3809018693265,17.0853915449493,17.3309300874156,18.1548241331218,17.4828483941219,17.933747814088,18.5754091854797,18.4046306039785,17.522480502746,18.3189578549194,18.0868249817948,17.5650790710893,18.4506682810508,17.7171316792977,18.3459888229106,17.8980130937572,17.7955850005393,17.7074158152062,18.577076720243,18.1583285382264,18.1497394356211,17.6734753288827,20.5759397300827,18.3252304435218,17.5685834315917,17.9854175377059,18.8326114052817,17.6170066703006,17.9295287579963,17.954273186705,18.2719627196338,17.4693423735303,17.1285088802801,17.5789931677081,17.9175283202415,17.7838435756151,18.0878305840272,18.0400014101013,18.4843465215238,17.7382328341067,17.5321864202778,18.20159206549,18.600932103661,17.6348590676113,17.8307291659931,18.1040518793785,17.5632535329565,17.8551159028757]
["Com_1926_pos","Febuxostat",19.7240397780798,19.7718859660932,19.6179786827831,19.7457921560352,19.5149129421924,19.6619822202265,19.8393166987932,19.6496741401155,19.6269330570322,19.6132310419695,19.6408581557181,19.4872822509268,19.5119053466733,19.8427779803464,19.640701203553,19.6469491397861,28.1714108846062,19.4172498811169,19.4719601336073,19.5323336682082,19.5672706681221,19.5890328460434,19.9375977295383,19.5756355417126,19.7613287901806,19.8777599747402,19.8567418655861,19.8027809796704,19.9497369839891,19.8604090086726,19.7893911667056,19.8404504301684,19.8685805238276,19.8329444307375,19.6281874743343,19.7346565424359,19.7095145686603,19.8320196869638,19.9513711921063,19.7072810015669,19.6343546244815,19.764538410163,19.5828222104898,19.7136699203997,19.6863680990327,19.4930676029497,19.9234582865541,19.8821556374811,20.0387809202974,19.7812454301065,19.7039169699233,19.3901043003012,19.475176294053,19.6732569478886,19.8322882491568,19.6729407352612,19.6724021323551,19.6760601442535,19.4437097398587,19.9271154240162,19.7923641052648,19.8629497401904,19.9680424179787,19.8884750156565,19.9050012638868,19.9297787746747,20.0284150623507,20.2562735624504,20.0486597410246,20.0144266888714,19.8264688601482,19.8673510569804]
["Com_1931_pos","PC (20:3/20:3)",25.9208748592033,24.8850106887653,26.0886429873598,26.3770989383911,24.9769738256812,26.0186838247439,25.0201158734845,23.8284528754169,23.765419931235,25.2137905724728,25.9013017390688,25.0144079055122,25.9316495748273,25.9697930527442,26.2739284144294,24.4436563403279,26.2165301497654,26.0723108266542,26.451739138651,25.928862477697,25.8189891341359,26.8986294503753,25.8138970949796,26.8208345610589,25.9216406127539,28.0054171898674,24.2802041077037,24.2013807089129,24.0266439699973,24.9815441709513,23.9347836152923,25.6995733338382,25.1689619494796,24.5911167092782,26.126831729125,26.8521668555691,25.6848311349616,25.6964007258569,24.4315884276065,23.5082988950054,24.4877171696278,26.6352265620254,24.6457175276149,26.6711172776894,26.2591797373601,25.6206098068938,25.4921547373449,26.6164728409567,26.4561025692804,25.7226046551098,25.8921598712835,24.7291694579174,24.5198986812095,25.7721885992582,26.1183950247029,26.4183338553356,25.7931303951452,25.9931752871552,27.014837979229,25.2606901770638,24.2323758697743,23.700712242038,26.0441188460185,26.4557979531694,25.9336648641612,25.7279217317772,25.6245406850045,25.3748830335338,23.6425352130213,19.9187598238218,25.8166416362479,25.7621633945182]
["Com_19412_neg","S-Sulfo-L-cysteine",19.0817682470153,19.3151549250656,19.2522845514746,19.2177952613191,19.1035016843935,19.558970519378,18.3740738888616,19.0125645541653,19.2104113346882,19.1820192100833,20.5179866918672,18.7327182133685,19.8836699236277,19.3939101894817,18.7703035135071,18.4937304382889,19.1887389430957,18.2934966115393,18.5847928569669,18.3202306395567,18.869815624411,19.4860846515441,19.0811900804938,19.7427699041173,19.4594103543705,18.9608036281504,19.3323972511323,19.7150376414111,19.5843657795136,19.2950031026371,20.2396092467334,18.7141383853297,19.0814128450781,18.7355549622505,19.7844234751102,19.3912472145399,19.2012509617872,18.4450425142644,19.5296747281714,19.4797025597332,19.1329841527893,18.0669593567599,19.5601762511676,19.8119000189082,19.0826248525069,19.0902937592836,20.2666118550692,19.2321300205416,20.2190643421784,18.8224599094848,18.2559573313212,19.7225960103155,18.9478628518419,18.803758462824,18.7529850650117,18.4706013337404,20.0815848129126,20.7633017785941,19.3594432686285,19.3969067375571,19.6223789147324,20.4048770241913,18.4605282752254,19.4869377930372,19.9004915229395,19.6131180021899,19.003513637007,20.042024235758,19.9474890769608,19.0289766962085,20.0807467123191,19.3464091853648]
["Com_1964_pos","Estazolam",20.3184371617593,20.3469481844444,20.1339566298502,20.278716058242,20.1386746041441,20.3020753691858,20.2002588164609,27.0014525756369,20.1150571977233,20.1997990655599,20.1487569236734,19.983130772661,23.3932293841862,20.3387293392353,20.1070136253459,20.1875144407203,20.5722452922109,20.1670147032684,20.0425192808985,20.1190975286806,20.1175063382559,20.0806793920308,20.5663748688367,20.1792410099606,20.2377914071298,20.2245958278692,27.7356640042364,20.1787175147548,20.1987145755437,20.2201303691588,20.1400253557796,20.2466858203578,20.3620261063999,20.160717635625,20.235051105358,20.2733477920698,20.327742495142,20.2178825082205,20.2155229005512,20.7458353501317,20.0998511673202,20.2472680767146,19.9951703156001,20.1139997459149,20.098455804943,20.2042967802059,20.1980931821587,20.4412389993349,20.484916068192,20.1900606478993,20.2170800725616,20.0575112365041,20.080564174613,20.140053335351,20.1610853448351,20.2771588489745,20.0671349797184,20.1648949535846,19.9969243142772,20.4962352685312,20.1143950375955,27.9945970705147,26.0451465500438,27.4169745746802,20.3425473008337,20.3569757470613,27.1335521269854,20.4974435980568,20.5576126072114,25.9382127352147,20.3862387578214,20.3548826930019]
["Com_19656_pos","Glycine anhydride",21.2834654300985,20.4137685614272,20.6296862296525,20.94165703257,20.1601654232093,20.1299558476763,21.0819662812928,21.1061297921679,20.4747957994058,20.4975454924632,20.5756694545116,20.3364799814937,20.2264747620164,21.8321267745528,20.6249299242009,21.3013706678592,21.946129038584,20.8342016105013,20.5983034901763,20.8677889422754,20.3463370461788,21.0800859158396,21.0533608954337,20.4512313351836,21.6197326415941,21.2274609862875,20.8489068419215,21.7483808522161,20.7961215775942,21.9162832958298,21.7588492329266,21.2347906352213,20.8489017750608,20.8234383261824,21.0445187526578,21.8998178435502,20.9812210100684,20.8560867804337,20.9934351179123,20.5602971498722,20.573235432933,20.7828632026148,21.2511571042673,20.8714857614187,20.8219010902085,22.9399521573612,22.2119811625318,20.907256056568,21.097514546781,22.3950597836057,20.8557951799892,21.1017401062831,21.0992965285032,21.1977459695753,21.911582492158,20.5770258758092,21.8208010066599,20.7778830430023,20.637290713009,21.043446210213,21.0036734496359,21.0906399578664,20.624940228831,21.4689534137315,21.7037713909571,20.3891577144297,20.5651654729321,21.2632387422948,20.7148926405187,21.3610343542104,20.8705734079113,20.4603359913797]
["Com_19690_pos","PC (18:0/18:1)",22.1771146443583,22.3309092845714,22.4063687560619,22.567053519398,21.459842529856,21.7045582939347,21.99237326838,23.1152788004097,22.9284120558779,21.8811809728914,22.0823289491604,21.0257196365879,21.0045518762855,21.6190883379925,21.2155042957136,21.6141259726691,22.0817430852454,21.5782084680319,21.5655527883085,21.3915754876987,21.3453495352473,21.4577648780405,21.6955387109121,21.3687800474593,21.72300129527,22.2310621508514,22.6666704885711,22.2023724479313,21.874504103391,22.081030716142,21.2685845276893,22.5560299103846,21.847253266036,22.9424471177972,21.9933471906365,21.9310416737477,21.7600164292412,22.2134305062528,22.4668769562964,22.3417226615646,22.0707980373749,22.1942741324553,21.7375782086839,21.6852347457005,21.7925288924568,20.916580121526,21.9238489513279,21.1331303008385,21.3955056353936,21.4966356957292,20.8373052793118,20.7748628678383,19.7895704997351,19.9982940906581,20.8103539123319,21.2336978722653,20.7483552787918,21.1100978223933,21.5820253457874,22.5002483936275,22.1970176895214,22.4486156580245,21.3856192580007,21.5306707020865,20.766170507458,20.5407279432876,22.3789193100511,21.9872471900637,22.381746237513,22.224508751627,21.4378806862307,21.6510124452241]
["Com_197_neg","Hippuric acid",25.4356337818152,25.5659105139695,27.383617499385,26.0861797964635,24.0523905831246,24.7093176404284,27.7234006564836,28.5130949379084,28.5109431379708,25.8805031033012,26.0371600091712,23.7165333443434,22.4947277318272,26.3592341689233,27.4617316750445,27.6335692647979,27.0046581997442,27.3268809946845,27.3171115913739,26.2940215012231,26.7544335965775,24.8693287348602,28.3380058233581,24.9192620836438,28.0763088512513,26.9904130587526,26.7214010445495,26.5630758378494,27.1063832389097,27.7118994456778,28.0788123584716,26.9700721057595,28.0584896046341,27.6473778412829,26.5672642846358,27.8773978668998,25.2113120759148,27.2268396635076,26.8375085233256,26.8837763335855,28.5100826601373,24.2141905427408,28.8928811334552,30.1272723480754,27.4786979602991,28.3145893591999,28.5003238121218,26.288995853547,26.408381850119,26.9226774552809,25.3333559713106,26.1286904736172,28.1938081750648,25.8152728755041,26.6299939019052,25.5465925749511,27.9577150144559,27.8478309934732,28.5588326139493,26.9402837443599,25.4740962066701,28.3393219849284,25.0907606666479,28.537289270279,28.1249491903144,24.3437281062094,24.7640597730305,29.1060951898714,28.6967714002996,26.7746682380987,26.3312697958153,27.4747941726675]
["Com_19775_pos","Anacardic acid",21.822868776754,22.2350717668282,21.9714883851371,21.5136011928957,21.2181228730063,21.7632638472341,21.5369159712146,21.9759340635803,22.5170881171275,21.2490887883876,21.3929766933087,21.6116590735834,21.3425410622123,22.1840285234529,21.4618140983516,22.3282681320286,21.2678627467931,20.9793594676455,21.1087237353537,21.638153206165,21.4893533336256,21.3585398042535,21.4384658554986,21.1634792981124,21.3143092988835,22.4131734171127,21.8888601141117,21.6205661621072,21.7857452192743,22.4217666220731,21.8393103220113,21.2763042872554,22.2592078196805,22.4323288088536,21.5407727862774,21.2930532310793,21.3550394681097,22.9420702640298,21.75915900661,21.8216787512562,21.8576741974576,21.3979734202123,21.2255261521388,21.6005813669376,22.1780652374549,21.6562201383908,22.196699735864,21.1829070758884,21.2379387347054,21.2817860337395,21.6735091902036,21.4435797718544,21.2988002706109,21.3715546183065,21.7372313760241,21.3511778124834,21.2224022058385,21.2368319100866,20.9469887066792,20.93508766336,22.5346181496887,22.1933062678476,21.0847625880379,21.1198724388772,21.2938801768388,21.2424913215931,22.1183036963872,22.8430744088854,21.9131783885675,22.0974986055701,21.6451377746449,21.3602132856259]
["Com_1991_neg","L-Tryptophan",23.4242707732617,23.5938415094061,22.0670504921251,23.179493769898,23.303031927939,23.8574292024845,23.3929869514598,23.2370999949096,23.3693872180226,23.6013859124135,23.6411909062546,23.8613139718577,22.7644487391118,23.7163074139391,23.1471734364303,24.823007239713,22.8875316582561,23.6403379384077,23.6825513198333,24.3463319365888,23.946772970515,22.8766434552382,22.951817451984,23.9624262960022,24.4178579397918,23.6723071770929,22.9007544078769,23.8723815306346,24.1163629889502,22.6811503561184,23.5616880060831,23.2825593246395,22.9633777935408,23.4856996162294,23.1558852750384,23.0356832215525,24.1005220294251,23.3141058201214,23.2760983407241,23.610967417335,23.3495914680755,24.1078657801824,23.6712527418856,23.2670964785664,23.8143647983584,21.9995848525796,24.0954797656685,23.4060557712061,23.4207371276399,23.6541888828723,24.4744420962862,22.9144953483149,23.5767635888528,22.886314699562,24.4676886863941,24.2019968992791,23.1685958735446,23.0702571972341,23.5574124323916,24.0584776811969,23.0833747462002,22.9708922697201,26.050551592311,23.5131409260093,24.148517560198,24.3793939478509,22.9921863622729,23.7093770904419,22.8939055704574,24.0443025032718,22.008867501348,23.3679095734663]
["Com_1997_neg","LPE 20:5",24.8118857029274,23.7942414094924,22.9663605186646,25.2362492689579,23.2960888661614,23.1677164435842,23.8651263755087,22.8721202287418,24.2393192152698,23.9912090720556,23.3023469639948,23.4732201931825,22.9075021826564,24.7050745853563,23.2123331138272,24.0835569444095,23.4120040240496,24.1683981772135,23.7264481322353,22.4882092995341,24.4386122451205,22.2693675715582,22.2786629688483,23.063887848528,25.1752007432063,23.7513625713895,22.7547712445453,22.8924935944343,24.4561907480256,22.5987462833113,21.8919463772661,23.5007687621797,24.4079609973466,25.5220077350815,24.0693337307838,24.8820080648943,25.2870047222505,23.3049410206951,24.2682361749879,22.9919138100548,24.2551286198771,23.9076508731766,23.7438286882282,23.9649586743965,24.4123015186219,24.1237335947146,23.7190211946529,23.8988598597549,25.8724586030403,24.5907633458169,24.0656652019136,24.1240971501233,24.0718929990987,24.8638578865871,23.4106386929382,22.8530637201752,22.5172850620129,22.7088473425632,22.9338033364319,25.2137882876118,23.7411736023892,23.8881158228769,22.3863878507868,23.8697707003509,23.8644538017117,22.146998201754,23.508660140138,26.0224298516047,23.4577305019475,24.7777400722416,24.2338499130113,23.6728838150588]
["Com_2_pos","PC (17:1/17:1)",35.8770587781466,33.6552712980693,36.2067210958819,35.6199861164653,36.2434586104497,35.4879490154479,35.7958149340894,35.9547090475803,35.7741945741959,36.5165441079554,35.4120876535319,35.6344203486055,35.6194315806777,35.3780465752668,35.7474040209012,36.3799017913805,34.999036864948,34.9593390042309,36.0541034046952,35.7702371294754,36.0259533098528,35.133626006759,35.3315886104226,36.8042434496068,36.015365438963,35.0351802500656,35.3554098426643,33.4461711978397,35.4274222295406,35.7800185351189,35.5091745462832,36.2747387284457,35.7434041499683,35.989284675775,35.7038519184123,35.2969536648091,35.80391734433,36.1830779995077,35.5506266466873,35.4143294766708,35.7913431061146,35.8902299384368,36.0583456934376,36.4791410546197,34.1914750471926,35.9272127532932,35.033358222112,35.677733232065,35.075263836486,33.4626636028049,35.5347620978737,36.1549504114075,36.4004367093908,35.3377710924509,36.5051392992613,36.1196183774803,35.7752158446276,36.3268105001814,36.0318903027284,35.3358195737451,35.5845956278198,35.9541824865216,35.8728545273905,36.0180556069669,36.1686510039135,36.6129579861299,35.486587288439,34.2488250159012,35.4820051418945,35.7305002924933,35.6136647601646,35.4789241586411]
["Com_200_neg","LPC 22:6",28.4874204014342,28.3300160196959,27.5235488426942,28.0213688285443,29.7981368116217,28.0178050203494,27.3626702103002,27.361258741708,27.6990540428771,26.5558707710964,29.0332264274676,27.7212589564705,27.5725969466554,28.3003004084631,26.6764668659397,28.1250396677016,27.7512968994082,27.7570309518693,27.8727483973759,27.9627889819752,27.5535999514325,28.2745839087539,26.8793000888695,27.4319799171045,28.5254272150141,28.4290853416537,28.3228561556603,28.3594602557653,28.6456855192716,28.0101245671847,27.6001851639546,28.5001510105686,27.9700354491883,28.9008940397013,28.0541631309054,28.3454612022569,27.6222264007912,27.8012582142046,27.3193627476709,27.6988537163307,27.1215811060381,26.8596200985107,27.6135385895348,27.9977287973058,27.1193998860948,28.1534243702991,28.1563918598113,27.4507525823639,28.0710424121288,27.9267343570259,27.7712026674415,28.5318471225561,27.8919785525582,27.5071475424792,27.5299283133125,27.6598644915308,28.4680506595725,27.3588735983684,27.6029256797178,28.3854345673594,28.4327713061084,27.5905422221972,27.7208712674462,28.6534936081099,28.3367513269936,27.5143292236227,28.5225182638222,28.7215210671339,28.2055954300988,27.7103473812561,28.2385839992584,28.353734993966]
["Com_20036_pos","Adenosine 5'-monophosphate",20.6714399424204,21.3017365327783,21.5877914000187,21.2535089732331,21.4802668519893,21.4710832574068,21.8265576147374,21.9769732931317,21.5110707477251,21.5296152555061,21.7120375543119,22.3117018383359,21.7034190280324,21.6770996868736,23.0276534200711,21.830135966753,21.5601414445089,21.9907672007994,21.3591872597106,21.7511383176086,22.0345057886596,21.9207277542949,21.7158096060207,21.3570922347924,21.5975376205827,21.6803201322356,21.5440692359834,21.4098760020217,21.681738170242,22.0092791783028,21.7975494948157,21.6099411882043,21.4113571442873,21.2710419205075,21.4605895979037,21.5940489885487,21.6204387812688,21.7187137283762,21.9451952230378,21.7988948418828,21.742461652271,21.429739084927,21.5695877295285,21.4415949397912,21.7181543702305,21.9500824247294,21.824151743203,21.9865060684474,21.8135205519226,21.5612063750319,21.7964650145637,21.5978065052306,21.8639416697088,22.8865250310803,21.4891051802486,21.8123186910094,21.5704571468383,21.4308758677467,21.4882216637676,21.8183578248528,21.6748117030226,21.5723149906385,21.3396555733252,21.5753429940602,21.2206941165012,21.4410897598551,21.4000289024797,21.6919334706215,21.6868566285647,21.2816404109883,21.4068314241951,21.8075945135013]
["Com_20138_pos","Lenalidomide",20.3999000831862,20.1646398623895,20.0936359999827,20.4284682681326,20.2742689741364,20.2453874119644,20.1936713847401,19.9612129715179,19.8706354290492,19.8200406649914,20.1224176359335,19.8235489190083,19.6339068280775,20.3167269956151,23.0133920378901,20.0698813412694,19.9999380312562,19.9891761863326,20.0952539871474,20.3275224114619,19.9108163968742,20.148108084581,20.1483295358278,20.0523301676231,20.3004752820154,20.3028550722406,19.9679598886102,20.0870882035532,20.2751479936156,19.8438486137789,19.9925852581365,20.1483108322899,20.4116374011753,20.1737473066728,20.202671111283,20.4493190253674,20.4430277722556,20.2354513284315,20.2786827046017,20.0088111634815,20.0287469564629,20.1162813154044,19.9993366741737,20.1760343377312,20.1238864386673,19.8044846406025,20.247214044259,20.1559595215654,20.3626489811857,22.6544173481568,20.161886859627,20.0798421801783,19.9859561074948,20.2509617296183,20.486837698927,20.3155231363093,20.0107778831854,19.999194613004,19.6886160633193,20.284979001153,20.2653855578852,20.0503922926537,20.4035064730219,20.2954836552721,20.3343700682078,20.222086406786,20.4287358300561,20.3167259925796,20.3300823260301,20.1623713006121,20.1162063500703,20.0259670484331]
["Com_20197_pos","PC (16:0/16:1)",21.1240201982874,21.8037949920922,21.7658060022474,21.1490294915211,20.1915371440325,19.6469362247527,21.6091607779432,21.6868745782893,22.5587377406194,21.5582485816393,21.004870366625,20.7520474128159,20.1175954585834,21.2177950332225,20.3619718504651,21.3282605283665,19.6393283503645,19.5866467300139,20.7656058013699,20.7763524251209,21.3998349741818,21.0614742094308,20.1388865667267,21.0497712688807,20.9168670329606,21.0237358394442,20.9306986158881,21.1031152773083,21.5582198392562,21.5546116001631,21.3749253593897,20.9732704154303,21.7432322369253,22.8699033389794,20.9235530289059,20.2015547386058,21.2543205182713,22.6071584483727,21.3982532331537,21.9928034256163,21.3247272996223,21.368148650664,21.1153046165257,21.3254290196098,19.7999487160959,20.4984707343363,21.3372803133133,21.0115994198101,20.4854673928848,20.0251812778294,21.2739705369128,20.4156577218094,21.3913646306967,20.5144870888172,21.393951031657,21.2095534820133,20.6231467889214,20.5769267813433,20.8007259185796,21.0669555831757,21.678297536445,20.9096821776304,21.0858820011964,20.814160741026,21.3432214332524,20.1556492248511,21.5611713664355,21.0918200488947,21.7106283647556,20.9420705318571,21.0760457071009,20.4505613925138]
["Com_20273_pos","Estriol",17.5141662762677,21.1426093958155,21.0163682659461,21.1557400548888,20.8245996888292,20.2877926497701,21.6994108790376,21.3213838220658,20.8373604748854,21.2390426567294,21.958717475466,20.2403257170517,20.665360300005,18.4881124709399,20.3158209229172,20.4946959511984,20.40646385308,20.9506020106731,21.21388520295,21.4338466209475,21.0783292620192,21.5507190742891,21.9262014785893,20.005228682681,20.8100027744056,21.5190156796779,20.5705144095529,20.7619346075681,21.9239369849911,20.8468424075218,20.4135496947085,20.2491607646687,21.346276790528,20.8471568554588,20.8840928712279,22.9322037492728,22.0506730649391,19.9161878476702,22.7321313552274,21.5801198600463,20.7068728611827,20.8887690573622,21.1221113125733,21.1221246946902,20.8270052309665,20.9322992413085,20.8350445268303,21.5691726979346,20.7240885862337,20.4504694941444,20.4055623104033,21.6180676962801,20.8851278988957,20.869729862077,21.879837205513,22.1112627818301,21.5530037891366,21.0140671677256,20.3813098088669,20.5824997877672,20.6086225799158,20.880010307934,20.4171758138071,20.5061837210699,21.4052028375463,20.3595490830893,20.2678360526023,20.270898513239,20.357815400677,21.5246472969694,21.0836385734857,20.5380438326619]
["Com_20309_pos","Leukotriene B4 Ethanolamide",20.3352167726218,20.4405318327323,20.3185099692523,20.3700305746992,21.1563080859469,20.8557942121947,20.0909364564413,20.8817502756187,20.6352703894948,20.5889207750375,21.6014807158915,20.0853223552053,20.9259215296749,21.0498846761853,19.833839613611,19.8511792836752,21.5226806955078,20.5428518725324,20.2186606863757,20.855006561177,20.7753540898551,20.9533800358092,20.9269055650463,19.9800863362661,20.3166547819058,20.3660964755649,20.3583769267916,20.3003542742247,20.4651956777688,20.5303332762934,19.7272635539158,20.8495924731236,20.329644162195,20.7674227629111,20.0438811658238,21.0656546998595,21.1531985866638,20.5248485976984,20.2781145376545,20.6702523940872,20.6402556572792,20.8515903726175,21.784403750455,20.3114954090728,20.3696095118106,21.5317868231254,20.843557677278,20.2151179277578,20.1707987889939,20.0673590078994,19.8405390988115,21.523027381131,20.0777668474124,20.5485046616627,21.1355017516441,21.2059368122082,20.7204265428908,21.0715334517276,19.8676683907511,21.0678248281712,20.9569701243592,20.4908932894337,19.8708939594382,21.0815510134294,20.6157245452526,20.0695412821876,19.962472149153,20.303259840453,19.9183087255163,19.810073198889,19.852695619739,20.6813039378834]
["Com_20483_neg","Orotidine",17.5110939588349,17.7784183627302,18.6664991363121,19.3984081507664,18.2580328664655,16.7856288886552,17.9388146546056,19.8251959284288,17.9139040798386,18.1812121572505,18.2544700879521,18.4439866005461,17.5163730843648,18.2711340657268,18.7471371775019,17.3149275036146,19.8349750046455,19.7311405652075,19.1426433254348,19.7445966209117,18.8166663550323,18.9056890614691,19.082344354268,18.3500287044036,19.3073599508623,18.871459982132,18.9319843120162,17.4187207427457,18.953592767438,20.306231339546,20.4772207697782,19.6248906280007,17.5769907239196,17.8056805116895,16.9555128629244,19.0880477981385,19.509471299953,17.4675566172733,19.6832355625692,19.5175668571003,19.3353792262289,18.8814637488667,18.4237324426023,18.7681237028061,17.6156465693122,20.4940482519053,18.3334170915761,17.9118228698813,18.7331616912931,19.1536745878457,18.4151440401105,18.4758834754154,20.2308355632198,20.6070035877551,19.3847216934658,19.4623416385399,17.8232166970513,19.1030797522772,18.4191872795621,20.1689489790833,18.2402435620332,19.985620761721,17.7011551402787,20.073871494159,18.7260449326448,18.410324339094,18.534861330754,20.5183587413512,20.3489400662656,17.4261487040387,19.6862453290909,17.9847426465663]
["Com_2058_neg","LPC 22:4",25.5993287713147,24.4428494945813,24.3124813493661,25.4529387728224,25.6731467934716,24.8656176544748,24.2955002088893,24.6565937064498,23.9187381044348,23.4837457496098,25.1409611677482,24.4224383121815,24.8846024677524,25.3531612932583,24.2840631068717,25.1254442855037,24.0278855177057,24.0200929970568,25.6289097695595,24.6088870979666,25.2737510304027,24.6464455469258,23.2386414107543,24.4118536019841,24.9550886380878,24.1288465481942,24.7430201351566,25.3562201117368,25.1192753524294,24.8991707942096,25.347416649211,25.1084681685999,25.3056002791725,25.1277192692757,24.6599981650992,25.6319247838018,25.1903396994037,24.8561331488869,24.839201353121,25.1588351818265,24.1012165371037,24.0535483714169,24.6161010992864,25.4200918107078,24.534359021695,25.0170482345002,25.1881583281495,24.6742704033601,23.9283394997839,25.5263123460146,25.2820195769376,25.3319082711506,24.5009063303308,25.8865006922201,24.8837196115759,24.6208236598861,25.2829100579562,23.9049882925506,24.3241529752128,24.8536103831465,23.9808412725108,24.0512240463134,23.9158194098669,25.0786253463569,25.3948535255939,24.1621928092057,25.0786534936883,25.120373147553,24.945001288419,24.7078019955603,24.2551039832365,24.7480115772548]
["Com_20683_neg","2,5-Furandicarboxylic acid",19.8293284475756,19.7840397427553,20.4318105400093,19.8076333272035,19.9354555033122,19.5677714705652,19.977954168882,19.7985836785968,19.7269264191638,20.018427513949,20.6407262618541,19.9081214913866,19.8204268980855,20.390869603986,20.1376739103461,20.5384809806628,20.2777457384253,19.631563207147,19.5759544671043,19.7573779919042,19.6715816358928,20.0629637686131,20.048640202481,19.9192396063376,19.5563544959262,19.6371414039023,20.2491891483188,19.4282927993814,20.0733179532578,20.6840466090673,20.0773776131723,19.6730477045579,20.4746493115985,19.9237009020745,19.880258857699,19.8553710163916,19.6965043194782,19.9175608642893,19.8063659758004,20.3335324215744,19.5831966131572,19.6675723360954,20.2519198812787,20.4161596805142,19.5140794587757,19.4651063877402,19.666117598733,19.5648559698789,20.3674910848151,19.9490529088909,19.7843754713699,19.5763760119844,19.9053008029656,20.146550864182,19.6020323255242,19.3383132782419,19.5995773080915,19.9485993347581,20.166377951172,19.651046981931,20.3340531075233,20.5240519608168,20.1494236394335,19.4492915081955,20.0765277703004,19.8721425953321,19.3890990782045,19.5713558298423,19.8608958848712,20.0231678022245,19.2150000832972,19.3619550196949]
["Com_20872_pos","N-Stearoyl taurine",21.1785504036852,19.773339297383,21.131393290512,20.1115398404238,21.1823581960957,21.2028937427281,20.5178752374219,19.5894406538988,19.0459235763432,20.337334880721,21.311588221781,21.309502379063,21.7150183452501,20.7707397479615,21.4253708663474,18.6625324409551,21.9364873435943,22.0154804951671,22.0910093374608,22.7861082597659,21.6384150643326,21.8036627228369,21.639037271603,21.3610499258745,21.229690081952,18.8330648349992,20.2613213477652,18.63362390196,18.7264676316128,20.7666780369417,19.537152727893,20.396910412418,21.4359455123941,18.9425059821514,20.8364986296935,21.9005291614688,21.7824546455429,21.4887259043377,19.7386278842122,18.3976120291928,20.934350575961,22.1962102885987,20.6331474539284,21.2422592588835,21.5308435524355,20.9111340274788,20.4082257524143,22.0215777145445,21.8181998841534,20.5315271429699,21.5472932233509,19.3399728834594,19.118239950964,21.8579700940906,20.9529672853569,21.5841938908312,21.2652801589729,21.3830337335083,22.1579444779198,21.8179916875618,18.7358106942227,18.7731367145263,21.185765480986,21.4763437884595,21.0745339901009,21.9238210573735,20.5421829562604,20.3888995548955,18.7943134347803,19.5863053609185,21.823270123063,21.3236514276447]
["Com_2088_neg","20-hydroxy Leukotriene B4",23.1680156986989,24.2679998179967,23.95891589663,23.455226699754,25.3547888863809,25.7539053579609,23.4690241963729,22.8152471061364,23.0609368997849,24.8073302153098,24.4046470106218,23.4412025817737,24.7288776273388,24.4147637975404,23.2386361291789,23.1002547681314,23.351844543614,23.3553536520375,24.7666948030902,24.1112801530078,24.8093121847816,22.5201940758862,24.5183968168802,24.0461594745117,24.2721367928378,24.035663638015,24.2413126392405,23.7435205033282,23.5756657509867,24.1492419326497,24.5771418689027,24.1905297991893,23.1106704178731,24.7139631732786,23.8480178300036,22.9325036946907,23.577745617639,25.2573681844696,23.9299912871784,23.3807338674734,23.255207686731,24.6769534990348,23.5288362145988,23.8562619629103,24.8581224381123,24.2502843557681,24.7511872344266,23.7063193489709,23.4188400972734,22.8020731206622,22.8815638633714,23.7837823190194,23.5150061701352,23.5761556602114,22.9248900425684,24.79769531933,22.78375131795,24.436711284198,24.1589344325237,23.2505698897133,24.1121356878203,23.0578190206431,24.8834739691861,24.538584402245,24.0631437558547,23.8229844585778,25.287881213244,24.9456600905924,23.5841609593346,24.1998332880339,23.6470447079148,24.6633266548723]
["Com_2090_pos","PC (18:0/18:0)",26.6113637696835,26.4933715895099,26.5481961889384,27.1161359061055,26.896949943029,26.7721485950786,26.9400131511554,26.6385184301581,26.4915500348914,26.6621657722011,26.8820162504165,26.2706705536086,26.8190106438776,26.5347603853836,26.6255084354833,26.7916254913469,26.6662758568525,25.5971620916035,25.3230473045079,26.755228713608,26.5226451234864,26.3471291869444,27.6040493592239,26.7760734112424,27.2826203040889,26.7378772857519,26.3215451976291,25.8252059918467,25.8994905251634,25.6730395941871,26.8073262424371,26.42480467645,26.7558782418643,26.4865919688135,27.4118412611448,26.5300334010807,26.0615801971697,26.638753580386,27.021326948954,26.6204370434779,26.5707748801961,26.6541646818624,26.6274421959774,26.6843031444207,26.0665373339206,26.493386464714,26.5099809670313,26.6474229102708,27.1419657959524,26.8418076232672,26.9843796788237,26.6577391363087,25.2740496051966,26.721165977072,26.5640030026579,26.7473270554027,26.9226089976003,26.2826159543317,26.7229328232108,26.7117444844013,26.8897778958116,26.6422215196527,26.5587957775585,23.4951516938954,26.4009218094171,26.3019087392814,26.8327579906206,27.0015099256078,26.6895719392266,25.9830615943637,26.3538082411106,27.431457994055]
["Com_20957_pos","2-Naphthol",20.0028472341512,19.8096929908871,19.9121103774793,20.1775504157189,22.7184376918799,19.9144022233243,19.9454528326179,19.8043145652255,20.1116284552363,20.1132117364212,20.0198831340094,19.6724129175136,19.6860608943604,20.1838381432435,20.4664743646028,19.9096853732682,20.3452753248488,20.5032349598203,19.8173479645499,22.0920309430936,19.8256937882707,19.9758617419649,20.1814620914467,20.244091889482,19.9746759753344,20.8334230268596,20.4077036477347,19.9352112109734,19.9898939032569,19.928465471171,19.801310912191,20.1885733322288,19.8997341639025,19.996653956386,20.0498599480574,20.1601789340811,20.1011158763475,19.8686440824019,19.8109430808298,20.1390860078575,19.8502600544478,21.4931031148786,19.7350961504146,19.9318396608755,20.10685682691,20.3514869470451,19.9150573560001,20.052832100453,20.0531300533551,19.9435809439338,19.9516439465021,19.8750757836105,19.8168313853805,19.981999043068,20.2693141943923,20.0462307308282,19.6478996290442,19.8231704740976,19.5440537768935,20.1369633320655,22.3336809998341,19.9815426297434,20.9440363786498,19.9143403674148,20.3987896343228,20.5628311952572,20.2687020568498,20.074354078465,20.1531589149532,20.0843873158736,19.9940880896135,20.0185168435846]
["Com_20962_pos","Taxifolin",22.036784709405,22.3267046967535,22.310120543639,22.4207908308714,22.1862833009027,22.5590348391549,22.2154451576115,22.3941168642512,22.3014019316213,22.5180534394392,22.3634436695051,22.0392615757618,22.2691849521926,22.4295179433703,22.3706372642662,22.311017578997,22.3481295334684,22.7725765783948,22.4189948191909,22.2932362413955,22.283859405177,22.2718014136691,21.9865701600476,22.4927018080389,22.2653916218359,22.7044537984195,22.5841102635094,22.627381700951,22.2774779385374,21.8912459558911,22.5239867783472,22.4060358484355,22.2634604038669,22.0927284262797,22.2794616161238,22.362275023946,21.9717893229133,22.3404988731646,22.458979830907,22.1977575006685,22.3381679703662,22.2404608163182,21.9288174114296,22.3797501671924,22.1404189205709,22.4776078915888,22.6459302770249,22.2990917692084,22.4221924255548,22.0599785252874,22.3421306452743,22.1645617114647,22.6195284594294,22.4573753387291,22.6171889156415,22.1197871473377,22.2160993423252,22.4659589290175,21.8922100868731,22.449088536113,22.0586684897778,22.4746366842049,21.8216755327959,22.2497411241052,22.1365719360463,22.1150658173312,22.4157517877158,22.3470902466927,22.2280467531165,22.4139059704775,22.0957648206043,22.5134367978085]
["Com_21106_neg","Tropisetron",17.0865024681228,17.3969031456557,17.7544067115625,17.7962101378006,17.0714152663759,17.000464193718,17.274245294289,17.7891107019121,17.8141769100188,18.1358182811039,16.9662119082256,17.0899615409484,18.1387768550408,17.6972094303215,18.0164218786476,18.5248137579617,20.5178715840717,17.3023723043441,18.0342277551481,17.6969103842487,17.2264874481683,17.113902829654,17.229529352695,17.3392750706234,18.1182700532658,18.7745189151344,17.3908241487011,17.2107712770122,17.1357122225869,17.7006477767025,17.6951231446282,19.8755125077095,18.0025877881849,17.3798961723442,17.6516028189913,17.3303944024966,17.4408207296416,17.2403615372858,18.4593424432646,17.0448620473415,17.8664928565377,18.0970545457317,17.3238654879906,17.7521832837412,17.5780249665296,18.2679598203506,17.9754778365033,18.8199499114708,17.3758074248319,17.6722115193241,18.6184570075154,16.9404680327337,18.1147524098378,17.7718300962785,17.5160528478021,16.8947589951617,16.9460083749011,17.1074241283044,17.3472515120527,17.5742195363033,19.4075818789583,17.5778338638076,17.8299055901721,18.0865340565575,17.5455114754112,17.0320431809835,17.4482135301104,17.6661028855514,17.69574883738,18.2266044319085,17.2642892443329,18.2724995264291]
["Com_2119_neg","Lauric Acid",23.5468390512006,23.8388019979839,23.3987469362764,23.6866101398851,23.6871573735327,24.0701888911199,24.0507250105848,23.5940421927513,23.7190708066451,24.0196196564643,24.2142995217332,23.7835076262699,23.8270222245841,23.1847401598663,23.2722942253491,23.4318783742153,23.4108009804701,23.7344136699027,23.7711319980107,23.7465615882281,26.1190890298037,24.054037848007,24.138059911656,23.5002970929128,23.860636460269,24.2610794944615,23.5123037747279,23.2822390482226,23.8728090052258,23.4271798408853,23.5037707801251,23.2925587119063,23.599282944938,24.1561789343344,23.5451494533704,23.5074672375908,23.9729717918661,24.3424317700639,23.9171181469673,24.2049871044108,23.663159764317,23.5278485078655,24.3061966063729,23.3860271201179,23.7182637513953,24.7573123753227,23.5468071508325,23.0120802879872,23.8029488570005,23.4625799674449,23.471266173877,23.9556865160011,23.9802429018241,23.5725839104128,23.5981421113554,23.8290599352014,24.249370210742,23.5820321929116,24.1659042685849,23.72567385005,23.4938080476964,23.754753026356,25.3655059552566,23.7301413084351,23.6626456613556,23.529454872167,23.3000557693931,23.6895396868855,23.3166418801047,23.3525983236671,23.637129654343,23.6819377313036]
["Com_21205_pos","PC (18:1/20:5)",21.5385336088353,21.3289616550472,21.7693537574347,21.8971479669552,20.7236392919576,22.2163377113202,21.7601812610065,21.6069536094863,21.4979115334318,22.0280459080172,21.3798097509615,21.0703920691285,22.4198684384673,21.5009973392053,21.4702950690917,21.9627976025937,19.8604195053422,19.4039602733347,20.9452110327299,21.6871249853451,21.208448638361,20.6299358797622,21.2551998172021,22.663067758451,20.9347608770306,21.3309075814332,20.618200910792,21.3539631530308,22.1509188868768,21.6549942150006,21.5535822507429,22.3690570653845,21.5642825822387,22.3551938768065,21.6218115694491,20.2218288162973,21.6628673027025,21.2085542224298,21.5492060663551,21.3060556176466,21.2537142218002,21.8674165972677,20.5912464286106,21.9913990629542,20.7110412817491,21.6111860043833,21.6729683374065,22.1089083167656,21.6626703575983,19.9588889544019,21.7438812774081,21.2756277752943,22.299079593368,21.4656715619527,21.6418645595901,22.1778677552848,21.8242043227871,22.5767840529766,21.2514342772577,20.9124588081627,21.5456523387541,21.8431963805574,22.2403307458124,21.7431852882559,21.5367212630751,22.5015963451076,21.5917177255341,21.0078819797294,21.2672429507946,21.7724955527393,21.3265269797706,21.816721445488]
["Com_2127_neg","D-Glucuronic acid",22.2323025039203,22.0304005891576,22.3054310458126,22.0633136380462,22.5963666023015,21.9149247775113,22.390859558212,22.8548713556404,22.1293872754682,22.2363482165284,21.9566729434594,21.9112073656887,22.3682506857451,22.2753876591401,22.3103567060244,22.7844488236193,22.4727182717761,21.9690904810238,22.1733342600151,22.0975735909952,21.9317683492779,21.8558508536894,22.0815987547249,21.9358505038516,22.2832617492773,22.5295385783597,22.0888076220327,21.6927050820928,22.0540628887878,22.7074968258072,22.2566501982958,22.3222290163552,22.270191304745,22.6968428999451,22.0352009825089,20.9240307820364,21.8393997947009,21.8568268958356,22.5696959031945,22.4167191284655,21.9767951552506,22.0298371361533,22.1960262636558,22.3101858977454,22.1588114606869,23.0966710924825,22.989854752067,22.8120047308668,22.1701856173795,22.4423173703518,22.6396606432778,22.0020424943724,22.2298703995808,22.4044662943866,22.2761818069792,21.9484684821475,21.264495694624,21.9569392980225,21.9034381859934,22.0165709881892,22.4757586325661,22.6380618188449,25.9321065633678,22.3870487490857,21.8930868003944,24.3794415042497,22.3133228688919,21.5924611293159,21.6380485684119,22.6240374422632,22.166387777515,22.3579700737617]
["Com_213_neg","LPC 16:1",29.5656901594032,28.8197906445623,28.2592308136474,28.8369647828894,28.4877970143324,28.2551558941875,28.7436371820476,28.2492594498634,28.5371721578986,27.9844704961117,28.1198578636319,28.4138835897996,28.4658703797285,29.4840136776738,28.1545742476993,28.9359662062571,28.2943449320252,28.3261484381685,29.4138706081082,28.3731314064051,28.6156997335083,28.2640625319332,27.8580627741185,28.1370763846068,28.7629341972272,29.0343761571076,28.5782845921609,28.9975145888814,28.9037978614705,28.7058916105958,28.1874386800019,29.4287472651482,29.0315683978602,29.0155217147756,28.8765116295835,29.0534785143909,29.8065519399761,29.0430384341567,29.3293444119607,28.2908947193104,28.465742821075,28.8872645211901,28.5121831741473,29.0833674927449,28.9268939035746,28.7287228043504,28.5252869848442,28.5153385336197,28.9793787437648,29.85564651886,29.0501834066265,29.1202892164484,28.7347208121351,29.2093756399271,28.8254028359673,28.1755861455818,28.8829772583471,28.8177258076702,27.5248943243171,29.0049076196728,28.5226661063594,29.072650788363,27.3894195270331,29.7121469780328,28.5878423167735,27.6562039222637,28.8307652638325,29.1895576986414,28.6038729426099,28.8385584832529,28.3459865344896,28.6376030590571]
["Com_2135_pos","D-(+)-Maltose",26.0648465067618,25.2540858682114,24.8310579832759,25.7844949963713,26.4034116433445,26.0087241184583,25.3498495425173,25.6239293606795,25.3395865900841,23.3100582481871,25.5512051612523,25.3584790525927,24.313587999937,26.1115163526972,25.9160104993437,24.694951273669,25.8634715024454,25.8021265376656,25.8034128098409,26.4857148850135,26.1745124048697,25.2792671167131,25.0050496947338,24.7701674745441,25.46187162051,25.7062943111068,25.1815639153395,26.0024935698243,25.5227951436791,26.5904323769792,25.4152843674206,26.2468796813691,24.9079395344607,25.8737510019446,23.3316417847324,23.455129664782,26.0250855601151,25.8610483920194,25.0596252657739,25.9681823316035,24.7922468978608,26.1686091057077,24.9380750458022,26.8385729145478,25.8129523748369,26.2872012925064,24.913672222867,26.4213605113356,25.2125639058956,25.8999302771486,24.85605202352,25.6147138088363,24.9955286173587,25.9937395705273,27.6736806824389,24.6760596113536,25.6927603863213,22.7799311192704,24.8072833951569,25.4248218553537,26.9721702207266,25.2103388297815,25.7418386990378,24.4282425050542,25.2805061285531,26.0282170826745,25.8764533122248,25.975914114946,24.5529070336561,25.304412130988,26.2394474527346,25.2245143786128]
["Com_21425_pos","Temazepam",19.147463364279,19.2613501628545,18.9645606464958,19.076492573155,18.8737653766103,19.3250549343619,19.0741182084339,19.0774496131898,18.8108054788836,18.8982349515824,19.0453475534977,18.7292164509868,18.7436120568247,18.8149340368001,18.9048472849806,18.8893609782104,23.0262273289543,18.8141400301276,18.7021989813226,18.8659450638579,18.6676054551745,18.6610052018616,19.2062716979156,18.9920273692192,18.8633833865645,19.3227282990049,18.7928938372086,18.8125538566066,18.9056875265638,19.3578211678669,19.1124625231715,18.8279652637328,19.241534401641,19.1943926423006,18.9266831973845,18.9856293480209,19.0467069922278,19.0393132991171,19.0386759600029,18.1957168081901,18.9054801286638,19.0547814237438,18.881820967524,18.8442858568166,18.9830641462559,18.9647556647777,18.8711729465972,19.4299727322912,20.3497677407718,18.8400050317,18.8798785201386,18.6729158688791,18.7410856771079,18.6283675883262,18.8650222871479,18.778291476433,18.8855466782781,18.8333106162422,18.8468781435442,18.9434395405691,18.8603994869439,18.8099459385816,19.1717829643371,19.1410856529409,19.1690102424712,19.4336337145648,19.937364953046,19.3186154179184,20.3504797794761,19.1060518233494,19.8308622535332,19.1155381845635]
["Com_2160_pos","5-Hydroxyindole",22.8972568320262,24.8035559229097,26.2003808963879,26.1152718209194,23.3579897023512,23.6380141611438,23.9767923975324,25.7765574491111,25.2102796723634,24.539298198347,23.9971357887399,24.8331285016817,23.5201500049545,25.8453982144304,24.5118910812296,27.4712431967319,25.7982360173489,24.9561466253447,25.1920947607789,26.303628940901,24.6680568159422,23.6775866507814,24.219076998596,24.3298216304117,26.4273643063813,27.077253857436,24.7402332754234,25.5257116920753,25.1314717037446,25.3059012087461,26.4617765376107,26.7164518877264,25.8546175044482,25.2025952684905,26.0328331381214,25.1474308524888,25.2834242745729,23.6304865472474,25.2808726004395,25.6111950767903,25.9486372213655,26.0494161597877,25.6138637275278,25.2683008022768,25.2435289105487,27.6608078349487,26.0846590104976,26.0507642718571,24.7038303765635,24.9744689671921,26.4827255820741,24.3874312548151,26.2619155090459,26.9919043561392,25.8153614223559,25.4550041316048,23.7312659711435,23.8968357280373,23.8404800245611,26.3904069347243,27.7471024406961,25.4265916085378,23.7516497458751,25.6122184594011,24.7001450103224,23.0937579308904,24.8688828378381,25.6528203654888,26.0395563074944,25.6293438634272,24.6599952573228,26.1486066624271]
["Com_21626_pos","Sulfamethazine",17.3307988711181,17.3854248421446,17.323587064182,17.0499640688861,16.8447948158687,16.9331915386307,16.9885037184125,17.2168645801411,16.7167306054449,17.0004364672135,16.8697891018078,16.6532478464609,16.7773115422106,16.875343819575,16.9928197230691,16.8326369901614,22.9961189244898,16.7452369578462,16.7356965039966,16.8846363308721,16.7809640670212,16.9386081168706,18.2433037891264,17.6330854550289,17.2335249911737,16.9458336376174,16.8476665250644,16.8885789258679,17.1319681660746,17.91405128693,16.6568783437221,16.9945277133078,17.3311178074308,17.1222494978283,17.4453260066243,17.154861589952,17.1369300729211,17.096131812483,17.2770059959308,18.080261918935,17.0471894223022,17.0893758491802,16.6712563556813,16.8436082633911,16.8657055858308,16.7355067490584,16.9132374295288,18.6249658642901,18.3101332659107,16.99722087004,16.989274970705,16.8011626419403,16.6356283514841,16.69295636623,16.8502631320007,16.7572491983032,16.8495272312517,17.24352497369,16.6232121383698,16.9673775059886,16.8603872631849,16.8777746280456,17.3837874124229,18.0380352308027,18.0585110055343,18.6789360379481,18.4750963918334,17.906650712353,18.0731683673238,18.4582247020006,17.8137726089093,18.1505714910844]
["Com_21668_pos","2-Methylbutyroylcarnitine",22.2462283120228,21.9362951705189,21.4939197033754,22.2940004531851,21.4941110438866,21.560034062472,21.0756268564666,21.7354412896774,21.5768555846128,21.1204249528265,22.0300247579535,21.3924678958853,22.1058020250697,21.7320872675001,20.9036025586102,21.6035379729709,21.5703640208183,20.9192996990318,21.2135664813801,22.526641148112,21.4852333214269,21.5768079196955,21.5077125627536,21.1818307384676,20.6357313288702,22.1303493570489,21.5582182862794,21.142413681571,21.8392824360918,21.867378878849,21.3992000823374,21.4720283838002,22.3365558766431,21.6555543817831,21.4072999803864,21.9403104345074,21.6991956277223,21.1777183451237,21.3116762778854,21.9111265640254,22.0893774905889,21.38685113737,21.8227478339242,22.1857818048917,22.2800522330493,21.2310322756128,21.5698178298738,20.8957821498341,20.867251380895,20.7776505130349,21.5743933529101,21.6649390098909,20.9099565281922,21.4545978543009,22.0843540614928,21.4149082058716,21.3688501200782,21.1110378942135,20.6555471658402,20.9288050871189,22.3645880483696,21.4028333222715,21.3338791898148,21.4077532571092,21.5922941598693,21.5408668155064,21.8012485114422,21.7262095978959,21.2093779462346,22.5956326137277,21.8018732166962,21.4110587374275]
["Com_2169_neg","LPE 16:0",25.8649847131863,24.4401127462971,24.2029618135489,24.9414462649155,25.4373933739102,25.0054874743564,24.6438338412129,24.2465981856849,24.9222468353934,23.6705043919676,25.0545098566081,24.2389442486493,24.4868962618303,25.4415372786913,24.5464455178997,24.6720594422101,24.6943377523776,24.2260322724051,25.1703059168005,23.9664169672212,24.766939612597,24.9750339757822,24.1225883875988,23.9680396130592,24.7473197493376,24.8619220516434,24.2652431720584,24.6103707255251,25.3304528439543,25.1146999644061,24.5014998524665,25.2431606941364,24.8831351175193,24.9613464992954,24.4918598429258,25.1965057260228,25.4009612757215,24.9028227537768,25.1330224050282,24.846194342437,24.4885992376684,24.3119183725984,24.6789301339769,24.8036729485896,24.7868140251577,25.176533426115,24.9703780733274,24.5591529713872,25.0009039525083,25.9741503002445,24.7930974022285,24.8898670840285,24.4473048210869,25.465112344158,24.4784492237115,23.9644946933797,25.0231052537734,24.5289916499977,24.0224030845985,24.6702297545987,24.9913382922439,24.0654041520634,24.7520199950991,25.0847649912223,24.6453988833694,22.978531647092,25.2424652090892,25.4356263846614,24.9546984500559,25.0745977889078,24.7289056044194,24.8059069680655]
["Com_217_pos","PC (18:1/18:1)",27.8203858010143,28.1091978673977,27.9808250519053,28.4942463072737,28.1185563588502,28.0988843368797,27.33105782351,28.2465881477347,28.2654617264924,27.8170661579236,28.1832430522389,27.5708848197917,28.4123615059853,27.937690764152,27.8880155465681,28.2818245068088,28.364781581433,27.7152503305891,27.6635262924625,28.3119711747495,28.4913019143068,27.934560990641,27.711729877519,27.7213860950536,28.2363453585904,27.6338380682288,27.7236432773001,27.8805562336993,28.1277384948356,27.9058603183126,27.8741655979783,27.663727352701,28.2356615495748,28.093957685947,28.2812322402413,28.3409109753547,27.994181970623,27.7186013013727,28.3960905126452,27.9935017594405,28.0616320725309,27.8478916839709,28.0329735369252,27.9210828449283,27.3833171934874,28.1965036337752,27.4820244865313,27.8653358131235,27.7997865511142,28.2814257123213,28.1020493596427,27.5410402530638,28.1332512112852,28.8205570226689,28.3538296472778,28.3256810619834,28.2604423347896,27.7221229760177,28.2235582879456,28.2847346725405,31.7359012003137,28.148991648541,28.0145644976827,28.0776042019457,27.6835340560694,27.4923859675562,27.6170134847375,28.2483306989377,27.8436276908498,27.4029286760885,27.91102843751,27.774171384908]
["Com_21700_pos","Celestolide",20.6853094107427,19.9943118397124,20.1766785447415,20.0404028994395,20.1298350081121,20.8175667059704,20.621031943497,20.2836028988932,20.7242216912158,20.6142416177201,20.5617297470634,19.9307722097106,20.0102843029666,19.9035350901503,20.6976075105927,20.730272959855,20.206967611769,20.2583200405452,20.2203934710292,20.3914859408136,20.0994197001168,20.5771058121615,20.9226464190398,19.8575245138123,20.5379144857004,20.6619331247173,19.7641024423065,20.3816257887371,20.606242292834,20.3537299201164,20.0587977890006,19.6844290973658,20.3006058128271,19.7096408151149,20.0008664318961,20.3377490877159,20.1558069139502,20.4897999146119,20.0975860489144,20.2694435788279,20.2910853306981,20.0166925031406,20.455380856163,20.6754672600231,20.5423906799974,22.7235030506016,20.5077753347108,20.3015367706565,20.0710513805798,20.0478949250621,20.1258348714687,19.9781845836389,20.2213299974704,20.6023001253423,20.5121149765446,19.8796063384893,20.790724306618,19.9736149874499,19.6402343464412,20.2085537449687,20.8404213548319,19.9955392417487,19.8693581369498,20.2339828803362,20.1059046156028,20.0378747706325,20.2194635210381,20.623832825627,19.8476669292014,20.6607482811961,20.088711784473,19.8387436894275]
["Com_21732_pos","Epitestosterone glucuronide",20.4613472271559,21.2390101912134,22.0943235220245,21.5878171288007,19.9808420494588,20.3288417069523,20.4659569808753,20.9629210261848,22.0263578434685,20.0560689941806,22.1718759043943,19.9671333780179,19.8605265127239,20.0297303068746,20.4022488924709,21.4353443446617,22.0009938655578,21.6498829341362,20.2250131770722,21.6395104592149,19.8981833597873,19.9906773936408,20.332733495618,19.9921077665814,21.1682191833208,20.7330382882644,20.3667539548557,21.949541112179,20.6104793154826,21.0125729575909,22.2275334750531,19.8113723717146,20.1742366003184,19.9314373515415,21.6749476927423,22.7192374810413,20.8904199567492,20.4170202528853,20.5487905619072,21.915834138944,21.8558991996698,20.4387754493646,22.1993746719587,21.2317863176364,19.4357904047698,20.970563291031,20.4420449536944,20.6493574494099,20.3321668591313,20.5277174552404,21.5243706893077,20.0540961076262,22.1869471600997,21.9393474941784,21.1488545958612,19.9756486960955,20.2937813282493,19.9580248163108,19.86542378287,21.3041568421892,20.8185194832155,21.7318559637176,20.3624792036416,19.0988985514165,20.222628490763,20.1981078404284,20.5702152806966,21.2228229782506,20.2805824036912,21.4702184314661,19.8854473808316,20.4418245717849]
["Com_21745_pos","Meclocycline",21.5547057452622,21.7825154093923,21.139961670234,22.0606489117973,21.4290720166159,21.6849041766461,21.3506471061966,21.3775107112284,21.5783786456943,21.964018554998,20.6863604075894,21.3016951718706,21.5588888564947,22.1603147714602,22.1197471640747,21.1753480676775,21.7411077928468,21.7624219155185,21.3698697874456,22.0055453162571,22.4505528120565,21.3551104619183,22.0452293984966,21.7761661387035,21.8014872063145,21.3464375449467,21.1686792696283,22.3871632186349,21.8231816444655,21.5872031915745,22.1434875777178,21.1616606932326,21.6695220688227,21.4983712788496,22.1147372944486,22.0207695133563,21.6763396891059,21.9213626836672,21.8767924840568,21.4275842140745,21.9303551378369,21.7401016541094,21.3459111826651,21.6989981666867,22.0648326863659,21.2881184962656,21.4282860956173,21.6399874502351,21.5329313111923,21.9393511062692,21.4276788368826,22.0141951556412,21.9753886053372,21.7775520750682,21.9100852837545,21.9171203371644,21.357914860967,21.9886727306404,21.3008889423769,22.0531911849244,21.1579390592901,22.7446521509059,21.9225671708458,21.7871909910305,21.4845831928683,21.8915753538454,21.332545068366,21.8791572934867,21.0599890756713,21.5296516391959,22.5035177162122,21.1991979930158]
["Com_21792_neg","dCDP",17.5114557806913,17.5496901082918,17.2448640726536,17.7840995238484,16.9862937510763,17.0109991383216,19.7005408242252,17.7321012867098,17.3517345287399,16.9918912701566,17.1199060357265,17.0770626405547,17.2667032733731,17.1166326094638,17.5228256611115,20.085609669841,18.1069889428465,17.5357390186824,17.4109844086969,17.9102093896463,17.3889896529982,17.1911164470231,16.9874348800311,19.470551182021,17.6979987911169,17.3784644833619,17.2332808640761,17.0481544651664,17.2378185272488,18.0758072936376,18.0760109491558,17.7380476161814,17.0925886184838,18.3374406983873,17.0794649322581,18.4041662575883,18.0857457410792,18.7099254437854,20.1611037247594,17.4796983989605,17.2941566540718,17.7996937891429,18.0047010885166,17.3944298172549,17.0435743986414,18.0614203815112,17.9632056895079,17.3409585469418,17.6220807184094,17.4378522625915,17.5752964201038,17.0379476556315,17.9244103317957,18.1471754345317,17.8855343046946,17.4289453448489,16.9331717923371,17.1556756496453,20.2982937613689,17.9643356728308,17.6494283898012,17.8055789111458,17.8315069571557,17.8915000356738,17.1828209870456,17.4732224677745,17.0723332851378,20.2608800120904,17.8994449353759,17.0958989414631,18.1397107031263,17.6789674393344]
["Com_21811_neg","trans-2-Butene-1,4-dicarboxylic Acid",19.0043161326733,18.6136610687116,19.2997704562635,19.1002379719323,18.2017448355413,18.5366848244913,19.0503572516587,18.576728079564,18.9601068028205,18.272421861398,18.5327100330641,18.9219415225051,18.2916297724447,19.113486652105,18.58512728316,19.4674787813618,19.9153985610982,18.9787668730407,19.7183572785672,19.2824230947995,18.8174137676093,18.6749403394351,19.4812567244619,18.4220870990368,18.6383223847565,18.8714782519958,19.0883723358388,18.3802783673069,19.3412412695129,18.8227310179164,19.011159269264,18.9012373255111,19.0756775307026,18.7070050423457,19.4224286720455,19.1067699776804,19.1514940903796,18.6647641375805,18.6736637361379,18.7489111513522,18.5127983363115,18.7331802467985,18.7682654094667,19.9307683085248,19.4686836603572,18.8642018031122,19.3129832132401,18.587008116258,19.9754553696023,18.6025963538489,19.937729778669,19.3608818230386,18.912028847374,20.2034027057548,19.5073908641476,18.8662606504597,19.1110176969039,18.9885795784141,18.4057914134577,19.0567859644665,18.8044014384365,20.136572542129,18.7200439817247,19.6229886339039,19.7535325488708,18.4348460275911,18.9301945607351,19.318295865306,18.8068655255785,18.5857090358446,19.2224677057112,19.4668933807554]
["Com_21875_pos","Deoxyadenosine",20.0587461086136,19.9642299454596,20.1144161255207,20.1332835578547,19.6526984351944,19.8908479373864,20.2074353403952,20.8909804607313,20.1297043519832,20.4848196006406,20.324063557424,19.9272470250451,20.1113325563217,20.5256877003296,20.3949796134924,20.2403498083541,20.4672696817074,20.7980131889802,20.5723430792947,20.4075258788148,20.3769293802142,20.866883708464,19.9065650977863,20.4982088595602,20.4296097502756,20.2752360886042,20.6020239705502,20.578342801378,20.4262331487122,20.1802698304094,22.6230697935216,20.2861609686178,20.0897381371928,19.9374636179907,20.285758555361,20.0238087789631,19.8044723335009,20.1749160043272,20.3340595079307,20.2835300015451,20.0349247881045,20.3064664024166,20.538276123762,21.8086843300174,20.4667456301532,20.3827499793377,22.6107596187114,20.7576923810277,20.2425952621796,21.3869433445455,20.5109282928376,20.3312731937161,20.2421995056166,20.8967338047411,20.7475970357545,20.2540958445217,20.7514715170103,20.6944830563122,20.069952500522,20.0690832109639,20.5851839680242,20.8711500740844,20.1325244491749,20.5156720260718,20.4328518690138,20.3762026085659,20.1862897622429,20.3084356586446,20.1772498416923,20.2750281776169,20.5276320157836,20.4088654518221]
["Com_2190_neg","3-Hydroxyvaleric acid",24.1283470239835,24.4069316249308,23.572621623446,24.4875499108715,24.2510891363861,24.2249435667264,24.1700934940892,24.704586982161,23.909158526275,24.6835906268903,24.288173285023,24.2107110178293,24.4561739992612,24.3025966852978,24.7398342781115,23.9215829152325,24.6176578574887,24.4871960483893,24.9455447153482,24.4159433675468,24.9604415337462,24.540536934261,24.4820693870914,24.7011291027624,24.7751641661596,24.0586446044787,23.3160547944484,25.2869985571169,24.0648255193878,25.2254555379365,24.9411773747565,23.8257190975108,24.3010736806698,24.5773504562765,23.5353811634892,24.6311668726989,24.5189874940825,24.3360476474811,24.3014066739217,24.2012796485826,24.3115229074729,24.362923067183,23.7174746246915,24.0680350932599,24.5871693861862,24.1090548347265,24.1553029694977,24.0198185220256,23.891345667257,24.9807649115417,24.0728852671903,24.2730260625721,24.9565373888146,24.3218749609008,24.2636736183092,24.1908552240849,24.072129240646,23.7734849793623,25.9578823199836,24.4751202162899,24.1499235228062,25.2181361263477,24.9019507846844,24.5482899592562,23.6681519891252,24.1020018885413,23.6422952599315,23.9585361928335,23.7227048052262,24.243673577057,23.9055909699571,24.8501408226276]
["Com_21983_pos","Ergocalciferol",19.3790382351641,19.5648191683453,19.6460643666808,19.5030164148155,19.1003367581711,19.5653192818358,19.5637698007064,19.5482541339763,19.6130333331712,19.604067142674,19.6932159945418,19.2433735828854,19.3850295848301,19.7650060373075,19.524282229031,19.7944508558562,19.4538549433853,19.3163645159275,20.3898337598027,19.5247382950872,19.5620497655836,19.4613859556518,19.6319508052658,19.4576748178412,19.5263007578702,19.8121990908324,19.6768128358408,19.8348961357451,19.762684067312,19.6540102825177,19.6911466381578,19.5678381353019,19.5973297281697,19.421038228378,19.4144590527991,20.82887680888,19.9292209305918,19.7495071736082,20.7886193133291,19.5409424886775,19.4755718579943,22.699408192709,19.4756936471159,19.6279845759393,19.7210793563884,19.8717669952152,19.9275591624816,19.8427924613735,19.8103707975162,19.4258573947703,19.8177040901568,21.1452993786988,19.6021753703446,20.0551917001255,19.515098261398,19.5481580160527,19.430999175735,19.4624825083754,19.348394699264,19.6321430423832,19.8231252316911,19.7875048975662,19.8968883468276,19.5990576474731,19.7185677804655,19.5550569439939,19.9372740038166,19.8345359856322,19.8689354777378,19.7832909138549,19.757874222413,19.6466590939342]
["Com_2200_neg","Naringenin",20.1365794921933,20.0866654411127,22.9238838944306,20.7247021988394,19.7654653290959,19.6172446070923,21.4280592596729,20.9927392055215,20.1200965455165,20.6960415088433,19.9358938503302,20.0727187134488,20.1133052193503,20.2347216730781,20.4314153501447,20.3317358852507,20.9083603070243,20.8874447806157,20.6415308372067,20.9198998636769,20.594097196478,20.135399142215,20.6713662113702,19.8762370694652,20.8582550869464,22.55776247819,20.252499588283,20.1385277626755,20.4388584176661,21.2022419701231,21.4861289106104,21.3055998144044,21.9224571295555,20.303525001189,19.7436205992604,21.4350632464503,21.0961635676587,20.162557156671,23.2338114186623,20.9757297472008,20.5058612495792,20.2108808013749,21.4156042348546,20.4507880541594,20.5267843591005,21.6919494772074,20.8292828638828,21.4373198765015,20.3100047975846,20.3340734164944,20.3233159836444,20.1634832439336,21.3455569193357,25.7706432524883,20.5735411587648,20.6243830210245,19.8790715923882,21.1493635847724,20.3657711924566,21.8146799007614,23.2385542825485,21.5881837933748,23.6529495808764,21.2683505846889,20.7984469441293,19.9282819082006,20.0289310014761,21.5600359093283,21.3581663551538,21.9079820983448,20.9997465709371,20.2791166159597]
["Com_2200_pos","5-Hydroxyomeprazole",20.0739154201385,20.1664334890525,19.9757895380997,20.1054521824162,19.9814192803985,19.9110726094474,20.0568721657556,24.2483281172922,19.9347478983838,19.9469867497714,19.8773720215563,19.7936865860026,19.7143884743556,20.1031397913741,20.1357964688376,20.1038952941048,20.134139898946,20.0627908657333,19.7668215701593,19.9370899395665,19.8243398113311,19.7753578240101,20.2059450463455,20.0813101475688,19.9743046256055,20.9018195812568,20.0638937695576,19.9783808939098,20.0959959617201,27.6594844562532,20.7018694521416,19.864076269301,20.194314056166,20.0686047533839,20.0457078850443,19.9584515003554,20.0664798959307,20.0635657776382,19.9806256032521,20.5449362313004,19.9487316339254,20.0939564986948,19.8590680814907,19.8290048047081,20.0504391248781,19.8829195951728,20.078757043032,20.6315754220114,20.6214536072139,19.9786760981767,20.1538834210459,19.7638713346873,19.8680522537313,19.8342499092576,19.911844652161,19.866358985991,19.8569173211726,19.9605637911111,19.9923754838451,20.1454889464749,20.0757891602856,20.0198162512729,22.1189878510878,20.4028777427671,20.4375963484437,23.465654221859,20.4496588304029,20.4747186089296,20.3472564241705,24.4640885054353,20.3640570970761,20.4046978974344]
["Com_2204_neg","Asp-Phe",18.4515774184893,17.7955920341522,20.1810221618132,19.6125522544802,18.7056976368579,17.7387380435218,19.1369401056507,20.5270651318644,19.5971837847903,19.4290998819945,19.5420517126135,19.5650101385883,21.4792771551682,20.0670684331135,18.3495396351107,23.7147549083457,22.2905964069183,20.2193154255584,21.4698445458661,20.0745990402337,19.0417079080178,19.1457026830149,19.8743839734599,19.3744686245268,21.1896675595229,21.1461880795255,20.3212499826873,20.0843499496561,19.5366262498017,23.8590100056712,20.9727788010255,22.1640900265695,19.4041692161585,18.2426408263745,18.72166788295,20.0539592436802,19.6014519904897,18.7807434035708,22.0384988543229,20.6405763985139,20.3298988315574,20.4384025974671,19.8721909022017,19.681035170113,21.8051844891689,25.6738065774845,21.1329990137163,22.2561195685242,19.4981161158658,18.8942838788544,19.9860634201305,19.410587268559,21.4782783613158,22.4026549292813,20.1456990683364,18.8465732354768,18.0393677774617,21.7893349447161,19.8838593832719,20.6787650118376,21.6856231318731,20.3627050071467,22.5231790932942,21.5406630240087,23.0170914750666,20.0944806185974,21.288610220605,20.6381997434315,21.3128089516443,22.0641717902063,20.7027270432083,20.4300269698204]
["Com_221_neg","9-HpOTrE",25.5873611944359,26.8148497869373,27.9782177053848,25.4621606063708,27.1325608844743,27.4304004945191,26.4416433468038,24.816183623315,25.7926471609045,26.8139991845411,25.9324019754621,25.8100342947755,26.4009757317924,26.7864003157667,26.0543368856813,26.5323498045236,26.2162090018889,26.7016596572447,26.6738621786283,26.4979682253188,26.7933464482409,24.9690008366892,29.4694670709252,25.893935251232,26.9873814318293,26.8686484929765,25.9296868945795,25.9563500267567,26.5561705084086,27.3956394472057,26.171516743522,25.34303720512,25.9916273277953,26.9765293707228,26.7766299005148,25.354978144548,26.2890172211976,28.216368240554,27.2347171589785,25.3029633101162,25.7653073825585,27.4538780660129,25.7785807680349,26.5363917061585,26.7711976415493,26.2431705591638,27.760297657574,26.6271401584199,25.809028695201,24.7986435680669,26.2156602271148,26.0517178375302,25.2500060510781,27.1049822761916,26.0423875795288,26.4724468495473,25.7997733211044,26.1472718825495,26.3614793485933,24.3915866652642,27.1471638280863,26.5413815109725,27.8204444140651,26.2049901584052,27.5404432964517,25.9574586716418,26.8931039917001,28.7772083695734,24.7495931216171,27.664490861814,28.1159595216687,25.9625395145347]
["Com_22100_neg","Glycerol 1-hexadecanoate",19.4444322390727,18.8590800489786,18.5411789102368,17.9544953088982,18.5086110071781,18.6752712236462,17.8690260546897,18.0456101122171,18.8893199206555,17.875240272405,18.272593116224,18.6115593948618,18.2520947968229,19.1201905857315,18.7794145678563,19.2289582208182,18.474703877461,17.8364221206382,18.2547099871455,18.7361605331561,18.1760021803555,18.9452552696501,18.3465828454983,18.008437515781,17.2120927461195,19.9975149460592,18.471321735016,18.5172338937243,19.9874257995504,19.1641555770969,18.5341897008145,17.90024861381,19.5693314526314,18.6604010686175,18.6573454045984,19.7487316077993,19.1500941696992,18.7350646842142,18.8139374625056,18.0142410440224,18.8410457420826,18.3061128979258,18.7133452934349,18.7786852775844,19.7937750869167,17.8295134219848,18.7651546073431,18.1259891970216,18.7078423781767,18.4703881256995,19.5385329890563,18.3447755411861,17.4552239258971,18.8298473658959,18.7721995578549,17.937502738978,17.7287772641335,17.5001873705299,17.3036088347286,17.1850433919098,19.8839315951513,18.0816112156155,17.2694670166436,19.2939123700235,18.80646906253,18.0024899908694,18.6693095999642,19.3804884956421,17.1307682994615,20.080244196516,18.2283865475388,18.1351981408852]
["Com_22250_neg","dAMP",16.370435002993,16.4403507126444,18.2617622980739,17.2628869123939,16.1572467904386,16.1062010259994,16.4293880688758,18.2617813635502,17.2572190496909,17.3076698409598,16.6680050627555,16.7269232582967,16.2887645718168,17.192449368637,17.0176679705662,19.3848666645714,17.2820604719771,17.5130794325525,17.2992828482011,18.2673072956895,17.3858501902802,16.1151743929472,16.6104495273221,17.0957124954173,18.4123006514501,18.9000351930422,17.1823433825043,16.7577655412106,17.5516250238674,17.6328568709607,17.7829645348113,18.5585607183157,17.7014771883701,16.8904732502863,18.4250053257711,16.7079777682105,17.4390944754607,16.3972195628138,18.0823768827113,17.4092497344014,17.3378152486011,17.8851879454786,17.690178108065,17.4029988844951,17.1192512082788,19.9560503688264,17.4555012047179,18.6398790943182,17.4206334078675,17.004443008042,18.4485748991021,16.6966184669653,18.0475236904704,18.4221004745198,17.720774672694,16.8416800547509,16.309855301775,17.0428084343886,16.6611972223453,17.9649530027157,19.4345955304161,18.0112640054751,16.8542069895533,17.8121078075685,17.7706085752989,16.2078634455068,17.0295033745107,18.5787730851743,18.3277998528339,18.2081319953314,17.2724072997929,17.931653467121]
["Com_22256_neg","Oxoadipic Acid",19.0671134810484,19.0093071838335,19.3522656071441,19.1640466354676,18.8133597662898,18.7331597524962,18.8095240206483,18.9923433727897,19.4227931842822,19.1615331840208,18.9548530313322,18.9135523317035,18.6284490503225,19.4628586038112,18.7022487629809,19.1559997290722,18.9334393671976,19.2554965373851,19.1818428499531,19.048652786834,19.3723622938773,18.6015313967967,18.5081987890862,19.0586989106662,19.2650238068141,19.0193129537224,18.8338110710582,19.1203076949269,19.5968212142159,19.0705994815424,19.1231288045825,19.1842961595103,19.06955431618,19.0847226904731,19.2890771150905,18.9230554431321,18.9410298035822,19.3271344314964,19.0549800177675,18.956692660211,18.8798070626011,18.9922282099473,18.9137770497398,19.0850251130825,19.198105828673,19.9534586929141,19.3770448251353,19.3991897054634,20.1653323855329,18.8035399384654,19.4026482574851,18.8305970637089,19.1124531073275,18.9030790886152,19.2238189697598,18.7284090763805,19.2347296318379,19.1554958780741,18.9687848996246,19.1720553515048,19.1931571595711,18.9081944189691,19.319532457834,19.6696693195294,18.9602143263109,19.1666655049367,18.9443541003126,19.350314520713,18.7940500209236,19.4903730290268,18.9740819292898,19.2411837178361]
["Com_22290_neg","Hydroquinone",17.2252009614866,17.516132918225,19.6136261695083,17.5572047043599,16.6414988158141,17.4578974033391,17.2312289185229,17.1305157357727,18.1360855830625,17.4487382198203,17.3527043721958,17.5116346016201,17.1717039941133,17.0153997694085,16.9269417280354,17.4810008866085,18.3209135348009,18.6670666481267,17.2336807123504,17.7188157157019,17.5377888701057,18.0825026112591,17.1106381477568,17.0217555846581,17.6382579688372,18.8758168115159,17.3424899882699,17.2582418170777,18.3062199665101,19.1582405171383,18.1573100364967,18.7031726090404,17.0337369910044,17.3682124650469,17.1063860236165,18.8243331178867,19.1976290558995,17.5955884103353,18.4108997513784,17.7328894969221,17.2715993601928,17.2759585521654,18.0570273986292,16.985748527612,17.3203261216153,19.079328394671,16.8696839365787,18.6043530685484,17.2426480817563,18.724887901067,17.5050051404061,17.8244004195284,17.5835401609547,18.8898766776305,17.7220888097448,17.7522553043629,16.8994727870763,17.144489132247,17.2210569255567,17.483628207475,17.2742926654265,20.3022525751678,17.360905732758,18.1471684371735,19.0881112882568,17.7209143582745,17.2702059182253,17.4942157786362,17.9897194665809,18.3873297415308,17.3613494389125,17.1510334364541]
["Com_226_neg","LPE 22:6",29.2458158301086,28.7952627785362,27.4679746114558,28.7762393267359,29.328236067206,28.4306306692328,28.2954666787014,27.9989741780787,28.5716780955732,27.6891216661885,29.7065679244901,28.35992051634,28.3227741359852,28.5819494652789,27.60771434593,28.6751843213545,28.1075109580509,28.2257838483144,28.4386995666108,27.9803379326746,28.3069286865637,28.7216406817967,27.9525466281414,28.0561137287109,29.0111796927705,28.7078564405917,28.9197360296375,28.0953811688605,29.3451076765805,28.4558959734795,27.8550356967048,28.5470891745174,28.5016456037203,28.9766242651178,28.7829440658138,28.7758747684602,28.1318807100831,28.3961940134421,28.292208326292,28.4935368894182,27.8093395266726,27.1958198193731,28.4311581815161,28.2463972513926,27.8079472217231,28.7349569940412,28.6770637930886,28.1373987571051,28.5568486465534,28.7404918402837,28.2863554017451,29.1443147670577,28.2012822778497,28.1202253256752,27.8826110240878,27.955952652794,28.9032297906615,28.2350063654795,28.3080735934152,28.6055192723082,29.271761901901,27.6985949023151,28.9183436810796,28.905371744212,28.5669867806733,27.1801138596131,29.073973239235,29.3057024219004,29.0246010870457,28.9364579878781,28.5039086746479,28.7511745655896]
["Com_22617_neg","Thr-Leu",17.6125139157039,17.6442193636692,17.5294877143446,18.3602647099498,17.9770860555965,17.2889525667844,18.086666909595,17.7086028852238,17.2572318102563,17.1589977784071,17.9419679973592,18.1661288227445,17.1226519382734,17.6486231443529,18.096163386429,17.8626755642345,18.0680995945667,17.5068495484553,18.0676727790157,17.2833094224428,18.0739663665343,17.4048464380439,17.9063895231228,17.8052684657357,17.6844612298832,18.0700308413737,17.1838285280658,18.1519352496747,17.8478589078025,18.5518328235527,18.0585886263037,17.6196343179032,17.7970368399421,17.761968214848,17.8811997639601,17.2975145614647,18.2113660132768,18.2524600605969,18.094918957107,16.777760417924,17.6394984290824,17.6226903014206,17.9102597295864,20.1338193718498,18.901809398313,17.2367563560193,17.9864380665285,17.5910330866833,17.7525803414516,18.3137069149587,18.0915590439195,17.9082963485605,17.4128214621221,18.8081125219839,19.9072579131789,17.341401435318,17.4912076887828,16.8676594073795,17.4459609718741,17.1171548694946,17.3959635623342,18.2635351383677,17.1658048560147,17.8685603788722,17.7808266504117,17.39190788488,17.0665272462561,17.6991516732003,17.3379350361,17.8986179479072,17.5031038466146,17.6852831733894]
["Com_2266_neg","Loxoprofen",19.5641227723501,18.9162112405642,18.990496941273,19.1348338752395,19.0846476054448,19.4634304622509,19.3830042684006,25.9098861919761,19.2802621778779,19.2136960244746,19.3926061630921,19.4084157861544,19.3268786756019,19.330288206795,19.1296588289962,19.6332198201925,19.5761565458771,18.8847750872019,19.3981718750308,19.1493334938556,19.5975366870241,19.0062661579522,19.269558510108,19.4236806998495,19.1742598687618,19.449519641123,19.2717654382351,19.0940157729436,19.0636630912979,19.5980157762337,18.8844376449181,19.3221054747585,19.2929171094253,19.2410677138725,19.2449466404626,19.1629791366294,19.1984886573778,19.2909386219573,19.6267883523955,19.0921116894354,19.3777332905859,19.5070442832351,19.3042510661789,19.1428730176124,19.2962998390345,19.5967000237075,19.2514485260931,19.5232205908772,19.5989701709559,19.3406792091755,19.6168325594849,19.2211762493278,18.9887298379564,19.3662300499345,19.3558951687455,20.0044355853071,18.9871259639158,18.8583369695842,19.7557962387183,19.0461770477679,19.5369546035856,19.6361426810375,23.7619580252357,19.0986942720461,19.3126195660295,20.0654694161194,19.2940532031419,19.4090437991307,18.8508509745452,18.9757247968124,18.8623188121858,19.472024716838]
["Com_227_neg","Equol",18.8040439200266,18.7632995637534,18.9895662473603,18.7904576166122,18.740392130975,20.5094335806423,19.1384887241693,19.3006962595242,18.8907403622306,18.8108698453846,18.7677805661074,18.8852404428288,26.6002541487217,18.7278597766658,18.753567069934,19.1775237785856,27.9603971258395,18.7829684289121,19.3210292622283,18.885663598145,19.197562419136,18.7539826872966,18.7096085893896,18.8966362445226,19.1407660280047,19.41490418978,18.838407760985,19.2951186809353,18.6887245417675,18.8559322943248,18.5385057935387,18.7742008697925,18.6770758736537,19.9194584238404,28.4388098302539,18.6175542196766,20.7942141711286,19.0190821985204,20.2677989724547,22.2996313412119,21.4294717044222,19.4334497236856,20.0264710657436,19.0868370760218,18.7838652886109,18.9274949530238,19.5722478373241,19.1438567375815,19.202757827974,18.654720531697,19.2069541904206,19.0475404982825,18.7152435024157,19.9603710104911,18.8804995110322,18.8659955614839,18.5869679263984,19.3171721905652,21.3960517099498,19.2539191121024,21.0835804470962,21.1182094824517,19.4812496507735,20.1923046201301,18.9317962129688,26.9245761713113,23.243986357118,21.1020306521898,18.5998769860609,22.855771730746,19.3287994581274,22.0785073684847]
["Com_22804_pos","L-Cystathionine",18.911592524656,19.0163002348554,19.0711682722252,19.0437325165845,19.3849602427963,18.8319848793009,19.5208983012598,19.7752581132728,19.2314807371659,19.6171660688687,19.0108012547787,18.9742861940594,18.970655531886,18.9220111728303,19.5698846743835,22.6227930993326,19.6371960954994,19.4928211056045,19.0517611408196,19.2735938168315,19.6733450926208,19.5418333979717,19.46153266367,19.7054250221675,19.199075788145,19.7966128749768,19.1210543931634,19.3843147035483,19.2811294850693,19.3803965913958,19.5976243403314,18.7940222510267,19.3467247323148,19.022849826949,18.8335009437427,18.8950179755042,18.9341026217592,18.8651012285165,19.3201813879305,18.9936171231306,19.5065586751766,19.1704272708903,19.2157554435037,19.2482515782703,19.5912275067711,19.2435467661364,20.0092988939649,19.4868498878902,19.4220959501833,19.2618302427275,19.9504611578434,19.4947847156993,19.3206283778699,19.2947889954719,18.8952644402358,19.0259947988456,19.4146299105871,18.788201109137,18.8339431393475,19.334906818473,19.3301965581949,19.241490964366,19.6679513081746,19.316240276885,19.4356453419242,19.348018927283,19.2132709356894,19.4884250316937,19.4836341924467,19.1456052663517,19.1839212733041,19.1924905686761]
["Com_229_neg","Docosapentaenoic acid",26.1702119372337,27.2244879835502,25.8810791831535,27.5280318539019,28.8226722360304,27.7144685897623,27.8488832764377,27.161677052628,27.1357717168101,27.7509484627955,29.6868464785615,27.2652207188374,27.7890345068803,25.5032133083982,26.7435616320412,26.3767755412285,26.2307779661029,27.1846269535204,28.013870951429,28.0310914909725,27.1864268334631,28.0899823800251,27.6110672140274,27.7334197972775,28.6098904222417,25.1218988745159,27.9989968629504,27.6140931151995,27.9705510105694,25.3774100809311,26.9824807071426,26.2214494299357,27.1954043837731,27.4154083829771,26.8795178284121,27.5488280702464,27.3770263841315,26.5174574894967,27.8300276100426,27.4217947239276,27.5742716463704,27.5216586327993,28.5966677147842,26.0290087015501,27.4543883384136,28.4509547440987,26.673027130092,26.4911354161688,27.4308795669494,26.2703480831783,26.1611333480054,27.3750832095917,27.9843401078293,27.0415601217377,27.5354795295947,27.7789852812336,27.816657110614,26.2268042025461,28.6597303019417,28.0459017401069,26.0671392181108,25.9467106972085,27.6966872085579,25.8964904541877,26.429059976274,28.2479613909125,27.2466725226717,27.1134730493203,28.3251651142814,27.1297936098987,26.162393068728,27.2759138742725]
["Com_2296_neg","Uridine 5'-monophosphate",21.8675403362295,19.9983877527407,20.3868276903166,21.8533987767532,21.4893621357594,21.4707081508235,21.0871410409581,20.2815212688308,21.4003869203922,20.4489614625703,19.9993187768884,20.6883990648742,20.287582675435,20.4883838254639,22.4457589824404,19.9410292735608,22.9516869450081,20.188629907933,20.359726460479,22.3969676543161,21.2784832346904,20.5524034022018,20.2263910652861,20.3688035078427,21.3790542656257,20.4825962367533,20.7447701794293,21.5508253147913,20.1853803846454,23.8273998696274,21.9694646180129,22.4501099269884,20.5813084621934,21.4399057637548,19.9698244000183,20.0336336623936,19.9765130196028,20.6018050218366,21.5445463869628,20.4096106811475,19.9635784429389,23.1011353899268,19.8386592721693,24.7311645756356,20.6806859840026,20.5264399559899,22.9450534078908,20.5011546475695,20.1401089233024,24.3537436504256,20.8123766367751,20.390688960352,20.0057878962363,21.0703171438205,25.741798784879,19.5605343869034,21.7030808745587,20.371623945361,20.2253671943609,19.970864742616,20.6273067070943,20.0368649998824,21.3515899376434,20.2938959528842,20.3826122436308,20.3606471290932,20.2232615374951,21.2993691323647,20.32768020968,20.563442380001,21.2560899672008,19.8673693110767]
["Com_2305_neg","Cytidine",25.6965339474455,25.1672654524754,25.1386311593662,25.4256894766015,25.4394140644194,25.0909674371213,25.0959075583588,25.125521724946,25.1219630864704,24.7601877329977,25.2680253522842,25.1578853489828,25.3019428286826,25.7016519797988,25.236839112413,25.494313519593,25.0658219623748,25.1291330284839,25.4552111791883,24.8828495592769,25.3172974042949,25.1406454106534,24.8343452105509,24.7745687995898,25.1430058457373,25.3712155586881,25.2298627519738,25.2544921337306,25.40474246114,25.5367281044423,25.1888851026476,25.2847368891417,25.3720811808882,25.4953239793671,25.4632282990316,25.6122075557999,25.5544155579914,25.5628508697403,25.1802026431198,25.1195560078315,25.0128394749417,25.345051144197,25.308556404347,25.6896719001081,25.2648615675582,25.1559529487265,25.4875779000953,25.1850888660612,25.6530677382573,25.764277402519,25.5487212428997,25.3840551336349,25.358370683201,25.6827171874128,25.1419715142392,25.0859340166232,25.4740387394184,24.9586071466263,24.7429936260616,25.2381394365002,25.348628119407,25.206451119017,24.7902173697128,25.5868128596198,25.5143792580874,24.0900252763959,25.3810938955891,25.6459756281886,25.4385970304828,25.460018239121,25.1454159922233,25.6031276206612]
["Com_2309_pos","PC (16:0/17:0)",24.9749285182531,25.2545582954268,25.7810131097154,25.8301284251344,26.1624534667855,25.4783894418645,25.5980668936929,25.3961430584289,24.9208472628745,25.2558887465808,25.2174400209365,25.6390247875109,26.0407559330742,24.3722578487591,25.0249713080395,24.8996851564415,25.5421101946845,26.3120296002993,27.373376040416,25.7388514808108,26.3107922812491,27.1610702517375,26.978142067659,25.9012467919855,25.5736668969135,24.7388652769471,25.2433267826134,25.0151365905548,24.610389098633,25.0587281769401,25.7791839543258,25.6580295925152,25.3650236081497,24.9500457514896,25.4842075948436,26.1706618977979,25.3705282450543,24.4729889595955,25.5410195532443,25.2519920116528,25.7644360954945,25.8779211872511,25.6310954047579,25.372769633698,26.2017303185274,24.9904366967691,25.4386879422119,24.4742516078833,24.693780765273,25.7566479844802,25.4761223202885,25.346767807291,26.0132867565442,25.951524242802,25.6441566782117,25.888524378873,25.6700502045875,25.5983068124537,25.6687565803448,24.9802808743356,24.6459154216286,24.0524044754198,26.3562196206716,24.8774141870822,25.4833488900036,25.5187939643602,25.7577869103882,24.0792935523861,25.0638787351099,24.1833393178183,23.6871170441379,26.0118568232606]
["Com_23157_pos","Taurodeoxycholic acid sodium salt",19.8900097224618,19.9451953173605,19.9958681190522,20.0437125892431,19.5783593112517,21.0050930444919,20.1063967978281,20.0606164081397,19.9640396331959,19.7343266862469,20.4369494731099,20.8423513287099,20.3860451667427,20.0936328873698,20.3841915335695,20.3919835032438,20.0857230316667,19.9489026328258,20.5344832508103,20.986671754126,22.4492115128399,20.3489229330468,20.978512512285,20.25849512341,20.0829914107205,20.2180912799427,20.1169750124374,20.0675800958574,20.1451880332366,20.1181263582303,19.9839698124641,20.0964845606405,20.0724613538003,20.0290054230723,19.9013303154856,20.0614900138002,20.0234539013019,20.029624349862,20.7950502908817,19.8313351698594,19.8355601083562,20.7101019098722,19.7814022843437,20.2379254089422,19.997351219206,21.0981303992548,20.1576164162188,20.5778090663067,20.4836124628582,19.9213288190107,19.9823368069164,19.6486656742977,19.7754567650664,21.7308737597892,20.1457788207352,22.4599440604324,20.0609783637496,20.0049150644165,20.1243746749658,20.2257681194619,20.134521118311,20.2279520958958,20.2275082451219,20.3803461927805,20.2339291845008,20.4061640590136,20.3068536353349,20.329189676639,20.1987156640758,20.2256558495431,20.1094019016077,20.0267444606495]
["Com_2320_neg","Arachidic Acid",24.4969766836899,24.4299835762071,24.0960213208214,24.0934371475519,23.7859704904575,24.3311671141139,24.1094164225922,24.6184951015098,25.0347454263391,23.5501128982042,24.377659210013,24.1251956614953,24.3666658451031,23.7512025323423,24.3319123265495,23.8779835850196,23.545760672147,24.771100850787,24.2177103482465,23.5850853805316,23.7932252398715,24.9449384914599,25.3256527690986,24.6549623013901,25.4462075519824,24.5709548923961,24.4390002039807,24.0147994838725,24.814695903426,24.6806717017372,24.0989902663391,24.9495478575945,24.4248984312747,24.6279043385527,24.5556461425341,24.0718000021433,24.9926813655978,25.0414929781346,24.1408705383904,24.5676443631728,24.0895702141342,24.1341826979907,24.3418121645681,24.7615759348382,23.4808342058001,24.0559523289092,24.5916326338149,24.0756958622342,24.4321321100101,24.1709339153904,24.6885810249232,23.8685917631597,24.0903092700093,24.3433574892991,24.1722927345277,23.8229446953582,25.445416766857,25.5488870807054,24.9291323687132,24.6636901748761,24.3401409868675,25.7471320690065,24.2390877031205,24.4263001011034,23.8533820757755,24.123576222649,23.7429144992064,24.2084487927137,23.8709037936979,24.0990350628452,23.3056466926113,25.1624916143639]
["Com_2326_pos","Eicosapentaenoic acid ethyl ester",25.8985594692842,26.3475000857926,25.3640809955066,26.3621630840621,26.0054840267697,26.6577459497171,23.6667142526558,25.8897641952638,26.8130562347696,25.2232303087672,25.9532413117995,26.2328158892417,26.6715194441866,27.4390137369477,25.9296468421972,27.111940525024,26.3731976813483,24.2326918999508,24.7510140742525,26.6451573587815,24.3070497182469,26.5397993638063,27.1805641975268,23.8442979364063,24.5218244507231,26.8637331069526,26.9156881197418,25.1740347897697,27.0282115414049,27.115836861074,25.8927786986907,26.3573700782893,26.0869749176196,26.1848912702814,25.5577460215081,26.2528156333086,26.1550106897325,26.4577562606773,23.9000669887434,26.1212528977554,26.8373848589187,25.3296051741119,25.6920992637654,26.4393240962618,27.3786885891621,25.8203136229902,27.2387226749264,25.5477910096734,24.220805221134,25.6665066358361,26.9738629494643,25.8257136202432,24.2263371697893,25.1266350403426,26.2063823615497,24.9018632905191,25.9084116958967,26.3736229996027,24.3181025421057,24.6247948340649,26.9634627488211,26.7019297350596,25.510348029674,25.763426604257,26.0604723549539,25.5655080337951,26.4029097787912,24.8717894757766,25.8166162963572,27.0469464156202,25.5311095849549,25.6831348062481]
["Com_23261_neg","D-Threose",16.0135510366978,19.5256897094251,16.0521978247122,18.9443397485305,17.3207983933679,16.1029720492719,16.3207304144251,16.041643594931,16.2308014523358,16.1964445794031,16.2073278010967,15.9688417844961,16.0393992380017,15.8843899714458,15.7102900548865,16.4691989839302,16.0277447948517,16.8987865668052,16.9829113081259,16.0720118693118,16.9281672157397,16.2065351166342,15.9846233030816,16.2092140028259,16.0301459510731,16.328928894604,15.915717668404,16.0742929536702,16.322585511458,16.169375217522,16.5522416197241,16.3506692077887,16.2286947896063,16.5248518225735,15.9774616750325,16.1648139698766,16.0516395934662,16.9166103817158,18.0749780092234,15.9105155993123,16.1079060491059,16.4533071287749,16.6807074679921,16.422085422287,15.8271230970979,15.7608403975989,16.3047509340915,16.5037263952847,16.2531607326432,16.1025622348214,16.3583894909006,16.5039120544623,16.4801275888708,16.170603223905,15.9971578899784,16.0838406699126,15.807356500256,15.9882854482643,16.1305937498236,16.0403060480145,16.4140544730807,16.3605678384106,16.8593315096866,16.2018547619122,16.2522141933829,16.2503775539032,16.1326046091834,16.8149515160246,16.4957711732649,16.1523769852899,15.9202336669365,15.9997321770765]
["Com_233_neg","LPE 18:0",29.58583726671,28.390230841151,28.0171588772042,29.0482278455825,29.5031996588489,29.1349294776979,28.6823473897585,28.2729129972808,28.9474693975116,27.7483289964704,28.7331268048186,28.7050106346966,28.6895310215119,29.2134240175634,28.2946247875206,28.2079117599303,28.7633217922368,28.2524861059912,29.1658809920264,28.5999783894919,28.7490721712315,28.8314848811648,27.9378732944018,27.9895714021458,28.5629812428234,28.3521217485951,28.5687437096793,28.9220979854715,29.3029196076809,29.1625597934856,28.8928618902582,28.9906268700483,28.9501656903676,29.1162635744929,28.2056852291811,28.597534894614,29.2102055775569,29.2017918956903,28.8055544720403,28.404581080905,28.0348630440211,28.5202031840752,28.7389695003828,29.2118638564454,28.7460097287876,29.0125576925715,28.1640073704577,28.5353173468233,28.4381001012054,29.1150825809257,28.2822113033644,28.8453579009007,28.5270818754606,29.2684503296728,28.7825079054856,28.1967498190413,29.2678335546747,28.1256682096959,27.6150439143745,28.75163085289,28.1583792285843,28.2597794818285,28.4746850771605,28.8182732853625,28.6762498591485,27.4712033982367,29.0539699060882,28.9564360624016,28.7700189958252,28.895764663276,29.0250203211519,28.9209536542225]
["Com_23340_neg","dUDP",18.2385312606999,17.691009563657,17.7951289219595,17.9975038358031,17.4797973299472,17.5140084399139,17.8358257346724,17.9529976357865,17.8270652148186,17.7801695327728,18.2252075546446,17.7744799884606,18.1055125047236,17.8475815788448,17.4289940875131,17.5898824069554,18.0818239850462,17.8166862335602,17.9884609434187,17.8029348808499,17.9242846242376,18.0568064435227,19.2924236726876,17.9198618394893,18.0226127805316,17.7840998421629,17.8565391970536,18.2641926452209,17.5481344774565,18.1602763206622,17.5005601301211,17.9639476072543,17.7990615244187,17.9482768857742,17.6214113648223,18.174768887853,18.1539086071839,18.1880497437316,17.9647454746442,17.8694232516716,18.4039825639992,17.5655203479499,18.5414473426967,17.9099426896188,17.8407525124889,18.6268378097951,17.8364164366215,17.6723972918275,17.9659043479608,18.0843567157202,17.8663262607537,17.742714927839,17.7494279612583,18.2677751939428,17.8347163325953,17.481417625786,17.9743286532944,18.373191143925,18.023534067478,17.9222162527278,17.9864713542417,17.9432975784138,17.8155087768537,18.2482904397894,18.8999917298628,18.0258029482087,17.7624578966913,17.7285055010534,17.9143565033917,19.503552980433,17.7928333085548,17.7799766751276]
["Com_2356_neg","Linoleic Acid",24.63835823226,24.6857493230128,22.9106126382686,24.2454572234963,24.0700885390106,24.2313041413373,24.8762977733769,23.6845946334409,24.4621324280262,24.6878170732177,25.5965252600281,24.7383899572779,24.6986038014588,24.4683507783446,24.2087114146324,25.7630347953775,24.2757481819217,23.2998144900203,24.5176826371847,24.4339451527108,23.4637216868052,24.5574904363328,24.8452699030553,24.2635860601069,24.0698602671321,24.586978706828,24.6142414715506,25.2256128936401,24.5809471529034,24.4708000054239,24.9053759815588,23.6638205019749,24.6939490851059,24.7532189454535,23.8696216092793,24.3566599688179,24.3823533679075,23.7348987237657,24.7400167130816,23.7094631581925,24.2139331683699,24.1216172020537,24.184205883989,25.5593980053619,24.998957574155,24.2058592825135,25.2711108296351,24.392923588968,24.6537995853176,24.4423950789899,25.0253002167395,24.17693137152,23.7131987245225,24.6143271349084,24.0457087676263,23.5760884204248,24.7666982864734,24.3071469680266,25.0095727903011,24.2219827427585,24.3222723348766,24.0529619814813,25.7507650459844,24.5677726260329,25.3396608330076,24.4243622353169,25.5998920512142,24.5364956111306,24.1323288886639,24.8675230559446,23.9607820406337,24.041231529713]
["Com_23591_pos","Bialaphos",20.7946304724399,20.904975807073,19.5781155475955,20.9426989897749,20.856118014604,21.4625487709408,19.9014207397061,21.41763135652,20.2332202713357,21.081993928638,21.1115330055514,21.3034208877982,20.3002168722545,21.2767717077274,21.3739880712743,21.085745986501,20.9148237168401,20.9609322423818,21.2213285080845,21.2615187460638,21.3895719885625,20.7036080547015,20.5438157614153,21.5265037809825,21.307724113282,21.4148223393026,21.1678635949077,21.7375376111706,21.5656018742267,20.1126611691063,22.3660991517893,21.7646783654369,21.1368410714965,19.7967181016361,20.7561560525246,20.5601724432227,20.4764017431082,20.4120029431897,20.139997330715,20.8537762538981,20.104489565566,21.2411944023654,21.0573260754081,20.7960814142977,20.3691934539382,20.8391807828412,21.6493989030869,19.9851361479944,21.3381965628812,21.291175557876,22.1283139940938,20.6077172130795,20.5195607777963,20.1731972340207,22.4042123994563,22.1184766364638,21.8590637494015,20.4799656078981,20.2490341676467,21.6875087713535,20.7511395282467,20.6003664099662,20.9765548827987,20.9828312587519,21.580097386919,20.3717475625963,21.2318710662728,21.914438975988,21.2249386738723,21.2544916161603,19.8288323927828,20.9851938530765]
["Com_23599_pos","Phenytoin",20.2796724583162,20.3151525525331,20.095191930906,20.2626239337808,20.1812568124989,20.1737740519231,20.1614941157916,22.5848215613926,20.0896898224688,20.1610343653753,20.1099922242198,19.9402522962177,19.8771562187553,20.2103856798643,20.157316574996,20.1166511764692,20.5745193110746,20.128250003454,20.0037545848497,20.0803328298582,19.8892125249195,20.0684250789659,20.5276101612067,20.1808808607892,20.1907552147338,20.1858311268828,20.1892658073166,20.1399528141313,20.1728878392371,20.1339682455789,20.0690102066872,20.2557615693948,20.3191773388808,20.1219529351376,20.1962864039911,20.2345830898923,20.3249303187004,20.2030757595675,20.2063105157359,20.1460838519147,20.0610864688977,20.2409264119938,19.9803990424486,20.0752350475613,20.0216079289346,20.1655320794947,20.1593284813892,20.336398373675,20.3321879061435,20.1512959475072,20.2291064188807,19.981797652625,20.052168967629,20.1012886370906,20.1223206449549,20.115159892843,20.0283702833822,20.0422950133842,19.9618822396594,20.4574705617371,20.0725760543775,20.1662101132749,21.7334264223541,20.3934775718985,20.3086568757638,20.3182110433152,20.4689507144026,20.4586788912639,20.5188478995599,20.3259545499281,20.3474740534185,20.316117989414]
["Com_2366_pos","Prostaglandin K2",23.99509850151,25.4480770295822,26.3659375602335,24.1059317231332,25.7418520516758,25.9157564186625,25.3141152731537,23.6584203293597,24.0361535886809,25.0740812299162,24.8242445110306,23.7152245312805,24.5175580043219,24.905118395838,24.4514695159922,24.8026898863744,24.8535865045249,25.2618937645246,25.0866817865424,24.6853230571255,24.9442624416927,22.3475877774813,27.3612436920148,23.4342966887505,24.7173650555423,25.7964461576842,24.6053044218743,24.3750804884503,25.0695366300182,25.2261974799872,24.496197605988,23.5239097521833,24.4463799750933,25.5015835599251,25.1679125468703,24.0449307288316,24.9663481058613,26.5491329487325,25.7578163302576,24.4999493584733,24.1096167003394,25.9011530869664,24.108266373977,24.1309084482976,24.9551419781937,24.7869577154917,25.8515428230834,24.6487804528722,23.3581435613598,23.1936652276581,24.4937034655531,24.9612473238934,24.059495277245,25.5561679793032,23.9756787077483,25.0997903796146,24.0362260312318,23.9071438565844,23.9425858577504,23.1386848528304,25.1169153634582,24.7728687429709,25.7375842390895,24.3624718264591,25.8260577591272,23.8632831979919,24.3929105761102,26.8520793639548,23.3897289245288,25.6564748844277,26.4136640184209,24.1021297367433]
["Com_23730_pos","N-Formylkynurenine",21.632056746112,21.8808436933662,21.1949165865779,21.8020649892638,21.6200396416261,21.9358814273808,22.2853701819664,21.7646533145358,21.7737166300725,21.6240274795735,21.3260638068575,21.5226071878096,21.3501479815605,21.7343880612605,21.821404733723,21.9390520868083,21.6954746144819,22.0758514520162,21.7614686729318,21.8616514431909,21.8945480533929,21.091280792319,21.3679564552705,21.2848234655218,21.8895303802618,21.6058562792025,21.3088492973501,22.0258579993169,21.9100225255757,21.3471379275619,21.8286504407794,21.4293505537202,21.9023734689493,21.6435704393527,21.5311212160868,21.9656205178571,21.4810508571738,22.0877354338152,22.2344973219052,21.5011764205562,22.1401551910662,21.8911427235115,21.9924882851432,21.3630335117167,21.8349677901391,21.0357921999557,22.32994341821,20.0017002789553,21.9380081402501,21.6811500982653,21.504166982774,21.5617804904705,22.3574741204492,22.0757315826474,22.1373175215914,22.4161344017449,21.2581882551507,21.4416424349723,20.4202956275574,22.0493325774844,21.5175484532367,22.3834761911253,21.511846495758,21.6872914825598,21.8327346445169,22.0903415076411,21.4718344286057,21.9775056180164,20.8423446265343,21.7597103525195,21.5678524525159,21.4343583979628]
["Com_2395_pos","6-Pentyl-2H-pyran-2-one",24.4653717730582,24.5493133145648,24.5791481068509,24.5925783012912,24.4610297727812,24.7254793998637,24.5665326655336,24.8637364048548,24.5964597557628,24.5703543717241,24.5709912460524,24.4619199691108,24.6013950705195,24.7144432853381,24.7499054001739,24.8142775933334,25.046205654504,24.76017277732,24.5127473993121,24.6953373620643,24.7263004282236,24.6076696551932,24.6742188482595,24.6486228767365,24.6414818219049,24.7306161535807,24.8049072324205,24.5859596777549,24.5947244207036,27.4920810592847,24.5275987574061,24.5018824888524,24.7027842972258,24.6279727652339,24.6097281391663,24.7276019049323,24.5725246334355,24.5274402205065,24.6026556024089,24.6072458765815,24.6285225126076,24.6788122460813,24.6178776109952,24.6005516070145,24.4974386464395,24.716883619279,24.7640986038864,24.5704549717397,24.6109141172381,24.6854410863467,24.9149444027679,24.6184654072639,24.7170992632077,24.8190383834597,24.5569426051793,24.651417969847,24.7407290676229,24.575234263457,24.5442377732926,24.8664810382418,24.62052415866,24.8322559967846,24.5015323751184,24.7016882031007,24.4732455609982,24.580830765688,24.5470615912974,24.8283883676489,25.162043193967,24.4313948617656,24.3576527483696,24.703357608139]
["Com_243_pos","Acetanilide",30.5678138308203,29.8666260088746,30.0072113571442,30.3131162573858,30.2353684056913,30.2957300857941,30.9231331379559,30.4656493812547,30.6502894458462,30.0268157088887,30.6159589274181,30.396596974067,30.2491630925251,30.8253328208474,29.884505200382,30.1883429075344,30.4627985320835,30.6642150971277,30.1922182314579,30.6365029545407,31.4140259554456,30.0841301175822,30.5098437693259,30.0699811962853,30.5687323407881,30.6552285001787,30.1927003939931,30.9049009572092,30.7703616451141,29.9552294687137,30.2458633046529,30.204247817949,30.6294327334238,30.1842709567624,30.2393060204108,30.2659986126433,29.7615888815709,30.5002956627678,30.083341837374,30.6556555287549,30.5593630756391,30.3839514453863,30.7590388761573,30.3223294379654,30.8488787570497,29.9444242351175,30.7130430553302,29.4353126663553,30.6328525458605,30.4045328063666,30.0415561541758,30.5000537877254,30.3310930299372,30.7231436018902,30.9150155515882,30.5752939881955,30.0428508417541,29.9419113703569,29.6988515171651,30.5297305919437,30.4681216000601,31.5667996910913,30.7382471839069,30.3428051437778,30.8766459885247,31.2014815233497,30.442243292321,30.4331389065839,29.9301198102579,30.7856174685245,31.1471705947341,30.1210182480622]
["Com_2432_pos","All-Trans-13,14-Dihydroretinol",20.8935636338936,21.1283213944157,21.742680596634,22.3598820928671,20.7023044064249,23.3202699491876,24.4229106995526,22.7650087384628,24.070357179062,25.5175963521936,22.1384389814474,21.3991767954817,20.4367670750039,20.7848668507379,23.2629865680663,23.2743773725879,23.52366869501,21.6003267816474,22.0608704961674,23.5816010518208,20.5762041753812,22.2266514952833,23.848851574328,20.9148761585269,21.5128180215464,23.9464885044075,20.7290237386932,24.59225538266,23.4435442583615,24.1884160232275,21.1539614479949,20.5872548940305,21.2152421548163,21.7293443248181,23.0484477184518,22.5358863625556,27.3878744006279,23.9584137427181,23.4357288554999,22.2200147936206,23.6049368879899,23.9040573781727,22.5347178956975,22.5739629098122,23.6513264013695,23.266303396006,20.8195313057069,22.9754952350263,22.4626902232689,21.6017286391959,22.2958995131991,22.2060018290625,22.5039816652361,23.5003486598619,23.5879304758067,20.8656540322832,21.4941679404708,22.0023980787534,20.918561030299,23.0824557515118,22.5776738189832,22.2510199857522,20.7748600084059,22.5953818440663,23.6952969335534,23.5544481533484,21.1234067093106,21.7410160486344,21.0954789886707,22.5255094364391,22.2562321307259,21.5852636278831]
["Com_2440_pos","8-Hydroxyquinoline",23.1469420344139,23.2798924545695,25.7591554408059,24.4080034068457,22.8753185649655,22.8132868484635,23.7975440624713,26.7122264351284,23.9010332824172,22.9482792039061,25.6954085117502,22.8857137336829,27.3188101178942,23.7747628372042,24.8301622799075,23.2285589594092,24.8326964440593,24.2269785957257,23.3789147008885,24.096376411318,24.0144504243426,22.8757431044138,22.6966141046077,22.6616262286191,23.5179807873344,23.9204597598172,26.7058153880337,24.0512461717314,23.5440155361469,26.6209128371402,25.2663238733878,27.0721598844316,23.1362934458517,23.0711547198444,23.7179041656116,23.124108300759,23.1458003019338,23.3796171009673,23.619676520487,27.1522977884012,24.4720688532539,23.7067297809787,24.2627328966253,24.4016341349791,23.3961832700526,22.8177268229661,23.8373267224335,23.2048008616112,24.946077845263,24.479144839743,23.243356575418,23.3828459611661,23.9324802880643,23.6979266728609,24.3104254221786,23.6553822490199,22.810713471619,22.8769109832392,22.5425821298899,27.2822103261958,24.018324523923,24.7276506136012,23.0588183239573,24.1232290794669,23.2080643730694,23.4417514241855,23.0880395067499,26.3812792539921,25.2148902245544,23.201016952546,24.7112093325732,23.2318250117776]
["Com_2457_pos","Glu-Gln",26.0418860691214,26.5613912918592,26.2290640159584,26.745589637059,26.2456119289971,26.445572788535,26.4441696109261,26.8148544882799,25.9553187601167,25.6278713615984,26.3616977221734,26.2573750348967,25.6461251081312,26.2505980319225,25.8156735623922,25.7664103075841,25.9829562171317,26.0758151383588,26.0143155729519,26.386495322141,25.4072617900363,26.1122256219908,25.7372804414679,26.1363856356336,26.0926572467124,26.4361739360124,26.9128365786952,26.7470953973474,26.209811059699,26.597671094399,25.6190632638069,25.8916427115126,26.330124734627,26.4515844283891,25.6302743702503,25.5270922905243,25.6927600426482,26.3185767489659,25.761468797616,25.2778704126037,25.7620247444172,26.38293110656,26.1333908598387,26.2513829554746,26.1598206214505,25.9550382078099,26.1349529184613,25.8923636492584,26.390423280201,26.4450592588531,26.4349971859521,25.837947318716,25.7977987603997,26.2438773812581,26.0659732255451,25.8421412740989,25.9645995278851,24.8890682633851,25.4145148071571,26.177262535461,25.6764427250468,26.3201627668482,25.4804121014815,26.0126561697406,25.9506379764092,26.3446624588453,26.6157540213849,26.8816416766056,25.714443101653,26.225549815042,27.1966946536516,25.9920390682974]
["Com_246_pos","N-Phenylacetylglutamine",25.588051087765,27.6674423904638,28.606412468119,29.2196044890076,27.6699291074355,26.155437125941,26.2474570618431,29.539775380274,27.8600672805665,27.8893500264293,28.6580469343309,27.7248622253002,27.3347521658061,28.2288918725318,29.1012031332836,29.1724579170037,30.411839844998,29.3342371953023,28.8858669304873,29.8531501164082,27.8619512618679,28.7002909487852,27.4185108470037,27.4958172538574,29.4883431518003,29.4036705096203,29.2521763495393,27.5282800244763,28.7550040185706,29.3648779108517,30.3740914644824,31.1690526184897,28.2796289176349,27.3905355825696,26.685875464949,28.4819977879661,28.8532099553809,25.6767122499163,30.5281107911496,29.3329022780157,29.0770187391018,29.1127207886623,28.4094825069115,27.8622575367686,28.918253156619,31.4516579027063,28.219656266678,28.0462187162196,26.497172542827,28.7538066590629,26.768213380401,27.5401336159375,30.5902149180174,30.6509261837333,29.1082017378635,29.3213727861112,27.227583598953,28.6804810325132,28.1747334785501,29.7718822854719,29.9540133966297,29.7227875758337,27.7847579165527,28.8697407003828,28.3245685903167,27.0648715057001,27.97640078012,29.5307486174589,29.6865264353856,27.1824614607174,28.9899528660919,28.3236834977906]
["Com_2461_neg","2-(1H-indol-3-yl)acetic acid",21.0742802714545,20.8868378405191,21.4554768244634,21.1582645583921,21.0025368582095,20.8016900946403,23.2044450056002,20.7654408391607,21.1635573415513,20.6585644028522,21.1322025579922,21.6095123186528,21.1375276298877,20.967043923784,20.6534784028538,21.7868833021096,21.668208645968,21.3071714719632,21.2364279880979,21.6107761640837,22.2085685700026,21.693203592978,20.694722872395,22.8835172797605,21.4840091048159,21.8561810133264,21.3728760952492,21.5702630471657,21.2658221721584,21.6745106066986,21.3697969879587,22.6839456073586,20.6763645719629,21.1245874678413,20.7402820936155,20.8787491890451,21.176598812173,20.9777186710685,23.0593747443697,21.2394470775688,20.6637447316441,21.3917095472245,21.3354618847541,20.9171701982222,20.9778180621228,21.0142452294179,21.2834925194284,23.0686277814811,21.5132645116908,21.2776436074311,21.6289848030209,20.6692365656268,21.2621946149651,21.074639483181,21.8145346843843,21.4460461420457,21.0928156109132,21.0983874990464,23.2760289503694,21.2510116054538,21.1216968846376,21.334297225733,23.477738354488,21.0315715454597,21.8234649856903,22.2465070455331,21.6112346306784,21.4698248723386,21.5082161686114,22.1992439691739,21.4431654728063,21.1348726699291]
["Com_24667_pos","Xanthurenic acid",20.0811302446757,20.7931171083466,20.3914493743116,21.2413511353192,21.9687992392361,20.2246234566955,20.3170413223045,19.7252521475988,20.4708305766578,20.3676888503191,19.7669945148556,20.7824606371346,20.0229123514693,21.8682741171087,20.1733782211126,21.0525840545257,21.597327195911,20.7584936174277,20.2197592457974,21.443622809661,21.7809038598212,20.4968991953198,19.1833636844576,19.9649101397718,20.9194372511634,21.1986542788105,18.5794263823248,20.8401345664388,21.5264872182198,20.311181458475,18.6931372912219,19.0996308885164,21.1505591689941,20.4451082646488,20.3549526031477,20.9674024687957,21.4536170833916,20.7492851131875,21.3135793264296,20.2859896075272,20.541299290991,20.7371625146201,20.4006207748961,20.3029648060885,21.6068156576614,19.582355974301,20.4483576094481,20.8677530099482,20.8719442332383,19.7717732260283,21.2743979878007,20.7805083544305,21.3718648275468,21.4559200170039,21.7957020743887,20.7324849921097,20.1952578172805,19.8086411487403,20.2568833344919,21.6554406912224,21.2869287940899,22.4157082365633,20.4781553465474,20.4053497652058,20.4899513283,20.1691278053686,19.3618290493613,20.8381759641863,19.8628636887084,20.9926551314093,21.9206917898156,19.0088989188141]
["Com_24749_neg","2,4,6-Trihydroxyacetophenone",14.3896724767225,14.6161450687155,15.3811053745828,16.4249846248458,15.0498270330588,14.96773900589,15.8246203557058,14.7828553503727,14.4973607675214,14.325807010841,14.155345610293,14.1761264088342,14.6789082374501,14.2565559942777,14.5763889516927,15.0322914150087,16.7040435399139,16.3381455469188,15.2576427677495,14.3317809391137,14.7786720435934,16.0606356030541,16.1573291171163,14.2255816198321,14.6097098363928,14.4709103655331,14.4696277011676,14.3070761649253,14.8917394910564,14.3051535285375,14.3563311814105,16.5228004130963,14.1831914340244,15.00501291483,15.2929119664465,14.6050742940756,14.3616803077822,15.0247775070067,15.88954046572,15.9985017329606,15.2931344430522,15.7869648397891,14.0668950493329,14.9238412305384,16.076554120155,14.8348809559412,14.7636648080983,14.5994070265175,15.1339363797401,14.4341754067703,15.4937757846002,15.2962687403748,14.4632117889041,15.636217097645,14.3818824352954,14.7642797799194,14.4392934202253,14.3445072444851,15.057390660864,14.4239659395335,18.1389824821384,14.2197244946468,15.0665504708474,14.4456032250083,14.3641135754157,14.9464711374392,14.6848179503978,15.8417685758474,16.2687812066233,14.1710804940744,14.1207248545958,14.2042468987831]
["Com_24788_neg","Terephthalic Acid",12.8761414290231,12.9630276217651,13.2593771583817,12.9131487514526,12.6673533943724,12.551711742683,13.0176212164013,13.0722731932423,12.59756353124,12.6174347097299,12.6814745160347,12.9456707840128,12.8632058744414,13.035211305724,12.8702601130793,13.1564539074615,12.8371893358973,13.025664884875,12.7097692497928,12.6342179443166,13.1060798640875,12.4455903653465,12.4381893914899,12.825667461352,13.2433117203494,12.6917928682668,12.6347551432946,12.5357000475662,12.5367161105778,12.7274564584412,12.5093012681528,12.4911454875436,13.1418544202395,13.1495944411761,12.9487325890883,13.1119631755604,12.8146271703357,12.8530114253995,15.8313365888274,12.6636655585373,12.9013375089113,12.9371727773721,12.9420844365667,13.1556011369213,12.7515035925575,12.786975000454,12.7607824655293,12.738918359586,15.8621137960337,13.0568894327692,13.1761546233877,13.0965028551869,12.7739397260852,15.3207440261213,12.8142830624024,12.4695181682449,12.9474646709752,12.3074134142146,12.8567953576076,12.7359226179681,12.6551644870426,12.8682251235205,17.9247718147553,12.6790069595865,12.4588602059403,12.5793890949792,12.3760633808239,12.4950148385359,12.4857631097148,12.5898813086969,12.0878663896823,12.5696795778821]
["Com_24889_pos","Levodopa",21.0933739747941,21.1475991672872,20.8003554870733,20.9990836248648,20.1934417840738,20.8262739495369,20.690326357883,21.4620189526527,20.4512539472435,20.5318384589185,20.3567496262595,20.8350767613092,20.4860544725042,21.3862507117219,21.7938738047178,21.6951940517759,21.4933829851269,21.586366936258,21.7795494041669,20.9612086848115,20.7322043907384,20.3806316639384,20.2736913381882,20.2313352417168,20.99863803209,21.272851527878,20.9345419359875,21.469241380891,21.2321422807022,20.6131755288932,21.6349509976333,21.3302267394247,20.6307168686792,20.6082507695189,21.0433425856129,20.8036766939877,20.7719191636418,20.4989047418922,21.1328221832002,21.197422332005,20.571764256087,20.7887152536949,20.7441478494572,20.6171912370211,19.8605222203235,20.9259132689691,20.9950487092754,20.6150411017801,20.56095383364,22.0887307308679,21.9158574596905,20.4065760615443,21.0512276745401,21.3429615128173,21.5864490295686,21.2683248653839,20.763507905854,20.9583623622243,18.5107605791755,21.0400081319158,21.1447410900505,20.8864220337945,22.1332812753868,21.2259695995776,21.3074302635015,21.2177172144533,20.8247040374055,22.0158609068504,20.5713095154309,21.6540634010674,20.3465127160002,21.1642045195273]
["Com_2492_neg","LPE 22:4",25.3397849041566,23.9096328272194,23.9625582770824,25.4030474549193,24.4847815286564,24.3704386542646,24.333044883326,24.2696650649778,23.851112653301,23.5772959958477,24.4595871663705,24.5092235821255,24.1532569194744,24.7203447863781,24.1719264612838,24.3573560122931,23.6978817811766,23.8587123058059,25.2494131852162,24.2539032110453,24.907737983142,23.8260042476649,23.0113158658429,24.1948992059268,24.2995538155117,23.6469761222062,24.051433936146,24.7807507794571,25.0088049761167,24.2919485995339,24.4113070542397,24.4063169199755,25.0701999691181,24.2875017187185,24.065003479711,25.308007198493,24.9358325000318,24.1010308242615,24.8552124223607,24.0112315387181,23.8635919204658,23.66049639187,24.241200330954,24.9478343778983,24.5395682850344,24.6732824447092,24.3078937233601,24.7740140910108,23.4622996317469,24.9682804998388,24.6697464458612,24.9366127640046,23.7102642580187,25.530600320078,24.337733001633,23.8479095720769,24.3331309328978,18.5607072888084,23.7927684759245,24.0290213257271,23.8185140311571,23.4111707849083,23.6796358466407,24.3257574666565,24.2921187308372,23.3865987838605,23.9367683598079,24.6930222121821,24.2522437795377,24.5844777905396,23.934804179968,24.0635910070788]
["Com_25_neg","Palmitic acid",31.0241506453582,31.5793722469732,31.4452261163899,31.5888397700925,32.1731388630244,32.0537815654991,32.1196379952101,31.8606221798932,31.6206315565896,31.7770458484405,32.8102799500678,31.7680294287288,32.1459729025526,29.9039801891731,31.3361555192697,30.8266436375323,31.4218871623458,31.5860817809718,31.7328876798529,32.1462714084194,32.1081847990432,32.2110428376918,32.2234443600335,31.9786842731891,31.809916264565,30.9289967490262,32.0806630789208,32.0051923047612,31.8853976467276,30.7068867015067,31.5936692296673,30.9730774285217,31.6245289420033,31.2572005526701,31.5285358762425,31.7466666873184,31.4260192810803,30.8349546933772,31.9576499901408,31.8198030853225,31.8531158308079,31.6602386966189,32.2214153836298,30.8213054107018,31.8515306489854,32.2834578097485,31.1511135979766,31.4001150136266,31.2126613045929,31.0943643234792,31.0709888543431,32.083331848713,32.1847146980317,31.0614978667667,31.6059270393437,31.9186590122553,32.0551085790143,31.375680003229,32.5479653898335,31.4622983508747,31.0679617378684,30.5799076235948,32.2517894252505,30.5759191914523,31.0170476125708,31.9745525331276,31.7897252419081,30.8319826048582,32.1462101255779,31.4830443037834,31.1396144064472,31.962113545093]
["Com_2528_pos","alpha-Ketoglutaric acid",25.9728909227928,25.8001843294498,25.2569010805282,26.0923933082716,25.5735513888387,25.9539520423894,26.9226694872611,26.5383654491131,25.2552624611347,25.363405443526,27.1572592852814,25.5061082528023,26.3942134164169,25.8235801345159,25.7129300946104,25.680832591953,26.7354677956673,25.8403796316712,26.2523997610389,26.6080262131203,25.679254914259,26.7009506119391,27.0742051675488,25.7977450033999,26.3785089652925,26.4353114180946,26.3933583652523,26.015517633164,26.4094474581606,25.5082280143202,26.9375138428113,25.6263705436508,25.9292764449216,25.4008657059361,25.6945115086511,26.0190712381673,25.6476607611685,25.4762898146931,26.8736116257729,26.7209998728882,26.1905563402774,26.1155236723611,26.0151748256846,25.5599837327463,26.2474255575835,27.3650132700127,25.939496832455,26.0531272012539,25.7476495319499,26.1642659405593,25.7709079978943,26.8299584301884,25.8600576134425,25.9037834134399,26.7403371935414,26.7442121221772,26.5479076158025,26.1251727331711,25.3506265627996,25.7789658468739,26.157913785404,25.9039522120538,26.4664356396954,26.4400092993055,26.2968185218888,26.0465014687081,26.7924244481491,25.542086022316,26.4007533958656,26.3099606057163,26.308308846467,25.6034962962605]
["Com_25357_pos","Cytidine 5'-diphosphocholine",20.1156502666737,20.3449330651596,20.7130185660829,20.7351174793457,19.5906394253815,21.4191657549669,19.5920036613964,20.0399828679069,20.1476784054839,19.2722507101912,19.3792010794915,20.9595804309296,18.7155520150628,19.9414227730412,19.4014243691027,19.799015340254,21.7250247899865,20.8427575709709,19.818399263062,20.0663922995263,20.8642114476183,19.8639122826672,19.0352076214598,20.8776287291403,20.9722287897723,19.1037332498613,19.4025168314951,20.9658942197528,21.022236304168,21.1077495742526,20.8860009902888,20.0578236330953,19.9985265438699,20.7409693183883,18.9450642522447,18.983499741141,20.2538326714588,21.1106853857816,20.6073986329685,19.2761904923642,19.7084705572037,19.985081099988,19.1110987934905,22.1441231898091,20.4951576979728,19.4677604765837,19.4825312328774,20.0586428440069,18.7612989286586,19.6248745222145,19.7694393773084,20.0089047045481,19.8323743097037,20.3783079348492,19.9238341300507,19.805901457923,20.158744389769,20.3951275744461,20.7154363891225,20.9625969172775,19.1412381856254,20.1956675076584,19.4291032262166,19.3837609547765,19.9509212886747,19.9937748892222,20.2456398987862,20.752676306666,18.9134707341815,19.6830389000489,20.0960624397926,19.4904715033852]
["Com_25425_pos","cholesteryl sulfate",19.735856374524,19.6597259902014,19.6725511779507,19.652946026897,19.6250805527237,19.7361383497075,20.276348297861,19.6777886691807,19.5731180242535,19.4699461024411,19.542319629969,19.4695369294242,19.5335378488849,19.8516231707793,19.6507503366731,19.6128848479653,20.0870641943305,19.4982347628973,19.8692750272194,19.6141647036793,19.989814074952,19.6275252316679,20.0474079629407,19.8081094848882,19.81794780809,20.0608464578501,19.7099055260726,19.7156492013259,19.8189603479464,19.5912189298969,19.657820285226,19.6880644374631,19.660825492773,20.0373386549767,19.7532189263324,19.6228683954531,19.770087030234,19.6726268917533,19.9484064843821,19.6115478765209,19.5580926099696,19.8630777853394,19.5168873309489,19.7053132744096,19.7475351779769,19.6836992753225,19.898877023091,19.9743591941956,19.9702370609629,19.7023787755177,19.7238668217673,19.5534145709018,19.5743369788272,19.7807013196127,19.7493925770819,22.1653276463668,19.5857387869876,19.6086300009439,19.5867638204801,19.9208349240498,19.7641014565351,19.6792652379548,20.1153828052748,19.9139493191739,19.8952518573752,19.9062235110679,20.0603282590135,20.0656194148431,19.9542244962705,19.902070445252,19.7875231455878,19.8159655348626]
["Com_258_neg","8Z,11Z,14Z-Eicosatrienoic acid",27.3082910182948,27.678446764479,27.1926899692841,27.8594639957722,28.8426210494317,28.2727685750008,28.4536549807662,27.6452306613266,27.5966975415827,27.8541821419812,29.535170035951,28.0209331085429,28.0498662418788,26.1758880080508,27.589685068907,27.3955313955858,27.0507463844471,27.5555584113574,28.2397545523495,28.2273926707974,27.7049223757264,28.7082148239058,28.5876715759532,28.1970185451764,28.1519433561843,26.448453606895,27.90898729173,28.0521640984097,28.1999873592593,26.6719048015952,27.8565443120596,27.3752128788921,27.9747005578739,27.5939167281964,28.0043906193682,28.1778229777054,28.18010794234,27.5762891195164,28.5418123543204,27.6327873765347,28.1736244261573,28.1284908390419,28.541776649807,26.7701598039827,28.1135160436696,28.3188257904569,27.3836921214062,27.6785634277341,27.2005479336051,27.3796506082024,26.9244545393818,27.8662244920626,28.1525376995675,27.6692222924771,28.0011627161118,28.1210487459364,28.5239503692053,27.3546296959485,28.6988476962642,27.8088411673768,27.4466905832066,26.6562746298251,28.3142072747872,26.9446006810936,27.1134270246466,28.3875690919886,27.8530627955338,27.3056111990928,28.773174536516,27.449353132279,27.1025940755139,27.6867086706177]
["Com_2593_pos","Inosine",20.6827755767681,22.3427328322859,20.5623902840148,20.920790370476,22.3290179002679,20.6883786414638,22.2862943793055,22.783460164051,22.3515432825231,20.8547856128794,22.1930672402419,22.2288678907472,22.249893134806,22.1021829927623,20.7428061792198,22.4048777323984,21.2337250149182,20.7812988509453,21.6516457104791,22.1312201567898,20.9996816325551,20.7263159635243,20.7951085660792,20.674316926388,21.7672496498323,22.3804376798912,20.7958411639165,22.3966656714476,21.8835746186756,22.2935419618371,26.2885390033094,21.665487866723,20.7756254729751,22.102008673854,22.3465883662656,20.8567701209492,22.2726476772097,20.7865324303854,20.9358943983515,22.3221945743158,21.7871780121808,22.2466675814872,22.4473663642534,23.2120160975467,20.8135374583293,22.3549897885989,27.4481751000692,22.0394799530285,22.3022027235748,22.4116387207221,22.5894879467527,21.0741200732055,22.8644111561155,22.1141429083521,22.6977223481104,21.0999690378488,20.6468868939615,21.4218599225922,20.8654315875843,21.8852842593525,20.8267117035402,21.8542559613692,22.3290151004221,22.4053216861581,21.7943458172004,22.1796703094126,22.2936672658404,22.2505286739282,22.2077198162949,22.1472526127556,22.4418049289876,21.9775662569639]
["Com_260_pos","LPE 18:2",30.4038377023082,29.7219608554013,30.318006822446,30.1529682102161,29.4326120152396,30.2605887878329,30.0336197323375,29.0364374783392,29.6448477638652,29.1633966544251,29.5632438629529,29.2851767350739,29.2493228838345,29.310106495079,28.9023409792101,29.8983319961614,29.4028120076563,29.30234679049,30.0313169212108,28.7992078132504,29.6684297329353,29.3966065563275,29.4728436051949,28.0609719854817,29.0437649924005,31.0061893922453,28.7451316960951,29.208573935813,30.3009989218933,29.5674715847022,28.9694784638202,29.778295344677,30.1445993396985,29.8673170000759,31.0050299971077,30.1668068659786,30.1668530192128,30.4057959861341,30.2984671027107,29.312333207632,29.2974961885853,30.1006698398101,29.4922073202846,30.0819345649505,29.6799561628895,29.6472227096513,30.2978535921612,29.3376083419341,29.4438226242579,29.4133908228325,30.0323180166247,30.4102730456547,29.2862316928039,30.4119534130918,28.7534149421621,29.4002907783438,29.8603379823221,29.6013696891234,27.3730662505322,29.0248577863806,30.5609325003152,29.8073135456631,29.3050309453675,29.6279538301148,29.4096044005881,27.2329362421191,29.7932060063186,30.1957828103872,29.4004090340666,30.2890384941354,31.1742740484142,29.4225790281836]
["Com_26057_pos","Phosphoethanolamine",20.0798785308041,19.667430419635,20.1989704467181,20.8861353341018,20.7519481456529,20.7836020914457,20.6466214563283,20.0510016278417,20.9249414040162,19.6588395036962,19.7807182682502,19.460115791336,19.5853619876127,19.6511975519697,20.5231231968367,19.8497903479255,20.8901544357258,20.544901910651,20.5933880177769,21.11558679764,19.908644906294,19.8093746607685,19.8968763243204,20.281788960995,19.2170269429992,20.3159865049225,20.2224064471905,20.8342036069174,20.2572223908776,21.4121655320199,20.2446273404931,20.2251426045573,20.1360798545916,20.5704878019351,19.5898119863286,19.8261632419684,20.3475523241353,20.0245614100678,21.0701475439214,19.78821431971,19.9102275166373,21.1266455128303,19.728908005519,21.7565745857524,20.0898286132125,20.2475680647561,19.9996768221628,20.1794719351917,19.6247554801792,21.1302363520209,19.9452148334612,20.0399367268442,19.921554381551,20.5904744765922,22.0518346176703,19.6811796476796,20.6421143771115,19.3195200756194,20.591807665785,19.746390712619,19.8366789530579,20.4218382850115,20.1079346425936,19.4872664591762,19.6079373559462,19.4195517390685,20.0471278338073,20.6226018248676,19.6144086214004,19.8982783893233,19.8428080091683,19.6077976311852]
["Com_261_pos","Indole-3-acetic acid",26.4750482668828,26.6131574884622,26.990047905556,26.9734319767889,26.9042692592093,26.4836094063829,26.9860693524637,26.4048216200705,26.8990768193752,25.2871495785692,26.6421459799056,26.884572603571,26.2378834769605,26.219430264192,25.255397633519,26.382307989519,27.4939491566577,26.3850043597012,25.9416530494623,26.9918022793405,27.6335654915137,27.5575462779312,25.9142015855568,25.6594511148078,25.7759955058749,27.4590512859434,26.7535504782435,26.7850034793429,26.5183184338719,26.8371879092669,26.4875804149651,28.3572337735142,26.0997482248088,26.2882822704681,26.0859579210287,26.064171134343,26.5750670022602,26.4157265745123,27.5394110140101,26.8512662704194,26.1108063339764,26.6058193916886,26.4342637581194,26.3504859757693,25.995094689479,26.7789195750028,25.9254071553053,27.9193143105036,26.1763346841021,25.9909187885861,25.4127401558932,25.8501560571408,26.6776902116864,25.7365706347491,26.9601471692861,27.599595108083,25.9047745563731,26.2055194210205,25.9661393296148,26.129042710045,26.6247673061101,26.7499080021303,25.997377121197,26.0712170339315,26.0860025737294,25.8621291777458,26.8804682930678,27.2918926531866,25.8598970971704,25.95109003754,27.6164955974935,26.2969265877913]
["Com_2623_pos","N-Desmethylvenlafaxine",21.8067266684775,21.8038434612474,22.1610494145875,21.8909811833707,21.4832222104186,21.7764551675442,22.4409223296233,21.7500588285776,21.7469158298099,21.6797458704692,21.6750147478107,21.4790148507074,21.4807742892204,21.8781963937822,21.9204746171456,21.6267317606072,21.6946461142144,21.6987740364286,21.6405177956534,21.6403791277455,21.5168029770468,21.6161496554625,21.9575638179821,21.6784417111326,21.8269077985797,21.8938899971578,21.8528770990351,21.8779420260809,22.0177883427209,21.71856124532,21.8827809687976,27.1898903885674,21.9686162606245,21.9083141863636,22.0933688488148,22.0484428670488,21.8187662401344,21.9101247109115,22.8174523956816,21.7028730556344,21.8255648087117,23.5279776950628,22.0123793800911,21.8991456577889,21.7666740302864,21.5650446776039,21.9096578398999,21.9157535613649,22.0264798219049,21.9611733165242,21.7506301052621,21.6598378917822,21.5098967331563,22.4776759559027,23.3795800467897,21.8415650402707,21.5498168279734,21.7604928795536,21.4719962683026,21.9375252957795,21.6958364246877,21.9224303850493,22.0629627129525,21.8860784019127,21.9709583472618,21.9562760270856,21.9873557238974,22.1750523236618,22.6070700336645,22.0786979245825,25.5001804431398,21.9442585964434]
["Com_264_neg","Adrenic acid",26.9869297781629,27.4650860282365,26.4533195529176,27.4367891584751,28.6717611134888,27.593991807192,28.3556315944417,27.841712443078,26.9165342198913,27.217770779343,29.4807330211351,27.5075567629128,28.2110136559873,26.1714458227631,27.1067247371424,27.0635459469968,26.5897540290509,26.8109194093081,28.2148093457952,28.2208116143875,27.4742049123946,28.3966221487734,28.2451956480779,28.2003721631842,28.0189107320433,26.0243800790582,28.465188542675,28.0211502591433,27.8571707863126,26.4327997326135,28.0606265541505,26.6898096467039,27.6917675165199,27.0522960202487,26.8897780536032,27.6146320103896,27.2888578449306,26.8721861784883,28.2686832429671,28.1327904057823,27.1558173912352,26.9650242943382,28.2035625000166,26.6332353394475,27.4032666886549,28.4159713822595,27.2812214071003,27.1781415679771,26.1566379008869,26.6138139646035,26.9336713398699,27.3282324295847,27.4286857633697,27.2112995972691,27.8301772002633,27.8517582947975,28.1736761099463,26.9623819085468,29.2354818005867,27.4400672567884,27.0226464414079,26.1985231127539,27.9695471844384,26.9135422760848,27.0311716223735,28.2220235756685,27.9232991897271,26.6002351052253,28.3644331409137,27.3794822644019,26.1975655007133,27.2802797297467]
["Com_26816_pos","D-Glucosamine 6-phosphate",20.7850858840061,21.113083723389,21.3984385240283,20.8601039124354,20.4517803005245,19.9312519347206,20.5851070735589,22.0757401564986,21.4364302557454,20.7768106340527,20.1783831297875,20.2978517941135,20.7830590470271,20.3395109345352,20.4618634383941,21.4455870512244,21.7315811408747,20.2564301666497,21.4284872542845,19.678552403088,21.3114063595795,20.204521040913,21.1147698265964,21.0434876954828,21.3039491783099,20.9416671570139,21.6092142380108,19.6563080405923,20.3666452186886,20.989991509367,20.2807832767344,20.3993628231836,20.0031799961741,21.2039378346469,19.7884033054422,21.2620432762742,20.1902027904601,20.168765928744,20.5451771969269,20.9078546963378,20.2820395376202,21.3322496787391,19.7076544065368,20.3064375381634,20.5641151915864,20.9909071658558,19.2607462229747,20.113012348517,20.0901870135072,20.8234120428827,21.3338667219525,21.3169943415686,22.0011549947276,20.8755272363543,21.2203168351271,21.1052863371036,20.2222617565634,19.8091474867626,20.6655481950807,21.7211069200092,20.7233137578096,21.1825705601808,20.7195753662337,21.4675965853477,19.9542087502489,20.4119933831932,20.883043176767,20.7176519205285,20.2208153290195,21.6566518220562,20.1752720722916,21.2718038162388]
["Com_2694_neg","Saccharin",22.6125849476949,21.8871088452984,21.530562976446,23.1947894251315,20.9549921254466,21.8214788295581,21.6569508503343,21.7265762195669,22.3932292076634,21.7615431508287,22.6971324881711,22.2799557248911,21.9654117820981,23.4336311157565,21.9837975364503,23.769656679781,21.4570479968375,22.342005783645,22.6917908799088,22.0940281119644,22.7021170123156,21.5205197725073,22.4167031170637,21.5088914426706,24.9987783454607,23.2322333113175,21.8518840022513,22.5779914039027,22.057654235924,23.7379997204167,23.1142828048536,22.4849393103509,21.6489426501278,22.0910340067465,22.1064122224655,22.3950987134948,22.6585031541504,21.38404414414,22.3078050003597,21.3530399167005,22.2132837005622,22.5217481869675,22.602889652835,24.5613981771023,22.9248819232493,24.3699041308319,22.5734556791703,22.7866805756979,21.7400366599819,22.053335711033,22.819560463574,21.5455750227347,22.9173100301542,23.0079852142042,22.6824947174595,22.0039180030981,21.1084178206426,22.6688287412632,20.9741674639245,22.2439837234842,22.9442503689235,22.4068166593346,23.2945678096886,21.9098479944518,22.2510071219134,20.87692714865,23.8760330137815,22.6031602630124,22.6765360517944,25.36414129654,22.1472928742594,22.4220176084211]
["Com_2711_pos","Coenzyme Q2",25.2320514915899,26.3293456125747,25.9546994019534,26.0250842229703,26.8306018680656,26.8553092155296,26.6332110075311,26.2405010374508,26.1909822444722,26.2621788590146,27.2566175837766,26.2269966007025,26.6882777487146,24.1825645761825,26.0932939702107,25.5095536072329,26.1249260627996,25.6740972738092,26.2933926442202,26.7313036174124,25.734773055722,26.8300691903694,26.935465446827,25.9698737679124,25.9211334908773,25.4109587366581,26.5668361588175,26.2697368562606,26.3187459260439,24.9542380698331,26.2762425970296,25.6079655265554,26.1974479415156,25.8614446000023,26.1104382665908,26.129880143893,26.0448013218067,25.482527053556,26.7715287084027,26.4210985732195,26.356361969342,26.2061064219011,26.8550655298089,25.2788615015763,26.4729739648966,26.8071814818705,25.955357576158,25.8524012058694,25.3834147851961,25.3700858303673,25.0650181047492,26.4132798679119,26.2600952702738,25.6106026238587,26.2122624223682,26.3409630729877,26.8152605326193,26.0373912587099,26.3762585916691,25.8062428165959,25.8876648499893,25.4757502621339,26.7058732612708,24.5264272667598,25.6201995287721,26.3848231283708,26.5586486384593,25.2191890234186,26.6111350083773,26.2242584855137,26.0599590074511,26.1512337414272]
["Com_27181_pos","5-Hydroxylysine",20.2810965655889,21.323975499073,21.2966747011772,20.6236244193809,20.6551226198826,20.6397918795551,20.6702306677244,20.793306606348,20.6405813372848,20.4245568879149,20.6656587154208,20.5255534921081,20.9315213505855,20.5825301898812,20.9390710048216,20.766320616016,20.8565121798578,21.035065294565,20.495522395829,21.3212766107146,20.6926589771762,20.9136446798651,19.8870063264741,21.4149381843068,20.5135768116933,21.6146009302005,20.9199915701061,20.5771110938751,20.3955603841467,20.623823954166,20.4515617057126,20.463744081248,21.029693319445,21.2484889554179,20.3232011061603,20.6454835718323,20.6431901932173,20.6796759096294,20.6792012685842,20.6028980010307,20.6041465541602,20.5988370440071,20.6485088054833,20.6273054574271,20.5209698004341,20.9360903543813,20.6561506394746,20.5956416051643,20.1104699511838,20.7636730835435,20.8501899675582,20.6276384701233,20.6462974676745,20.642020013016,21.7023317517067,20.3663629506363,20.6558626395522,20.2478937925741,20.4626630798625,20.7690771696835,21.0469856646158,20.3078671897817,20.5193988146357,20.7590053754303,20.4177108432097,20.7590710205399,20.4141214965505,20.66100766855,20.7610210261794,20.5384703730476,21.7002086209916,20.6005429449981]
["Com_2720_neg","DL-Citrulline",24.8460316131605,23.7690614455387,24.5135494040334,24.1852751689355,23.0511969291841,23.9433535420156,24.6010001076878,25.0818076143534,24.0072404976957,23.5109052157848,24.4407530321737,24.7820613431694,23.0969784434083,24.6686724198891,23.3805892433361,24.8233318576861,25.4649988040926,24.7051547896342,24.8589766843532,24.4269766806215,23.1506293972771,24.5362736687445,24.7686089828002,23.3177264712725,24.5968487829074,24.8556143272249,24.2786101491511,24.2175058614833,24.4611262755631,24.6648639220301,24.4033674616766,23.9040585646578,24.8650728823661,24.384945939556,24.6909487327528,24.2039366198481,24.3861072612735,24.5595826335236,24.6696347593787,24.4556984026395,23.6151822543472,24.1916701070914,24.6897312959441,24.8655301946641,24.9287833832658,24.3998686869538,24.8386326405048,23.8787312414901,25.0685127226847,24.0170276361967,25.1626401256311,24.8329112355816,24.6609243318392,25.2229644115369,24.8238018976224,24.4487202566207,24.626635555086,25.079289056659,23.2769078660057,24.5214118678495,24.5837760481506,25.5285244750436,23.6911604669106,24.8799333365266,24.8320829086028,22.7365736977353,24.3856572024895,24.6154908236604,24.4693942412691,24.1464812782926,24.3830509753066,24.6666160478588]
["Com_27276_pos","Cys-Gly",20.7701475045787,21.2658440786195,20.8390647904361,20.6820850283148,20.3217471974227,20.6768447996887,20.6800097315526,20.6442283586723,20.3280117634484,21.6712931893214,20.4257282784844,20.3667648458407,20.5544406117028,20.589707005177,20.5572882117424,19.9278734855952,20.5795766078224,20.2355535366543,20.5789516809012,20.2079048972261,20.5905580643005,20.1296504644055,20.1606175974335,20.9340843145763,20.4971016179082,20.2997778231661,20.7177417773072,20.6157988940048,20.663654950738,19.7456600335859,20.5732705037051,20.7832186700947,20.8990118900166,20.6294302589616,20.6535582972863,20.6387120098563,20.3999413099484,20.8530351735571,20.0879947100598,20.1104333717042,19.2564746685087,20.8723329360538,20.55995949286,20.5628418264458,20.4520839328584,20.5293634819932,19.7406520209397,19.6130509152684,20.4406438525744,20.8933523030477,20.6979120437239,20.5609467950429,20.4245200972902,20.7027179033362,20.4903560021539,20.3079198002091,20.5662923769474,21.6835872228523,20.5100181724986,20.1445481243051,20.1905496154862,20.5464267859934,20.1790381406033,19.9830406350364,20.1826815887911,20.4542645411165,20.4904251494987,20.2975956386221,20.3053254654373,20.0906132083399,20.4430395425661,20.1809717351602]
["Com_27342_pos","Deflazacort",19.5518060240101,19.4519102540014,19.216993477887,20.2749258875991,19.5453629845535,19.3125242698495,19.4765129869622,19.4005559757668,19.7590144416671,19.1138771331626,19.2016924652062,18.9547333378328,19.9259290725336,20.7610178793825,19.3479633779465,19.7769394980981,19.174158209374,19.9931028451995,19.0234114434838,19.4857682947701,20.4554902951856,18.2622167768786,19.351564924014,19.4619096165039,19.9876386288457,20.5842155789131,20.019762398137,20.8843790662604,18.8905977325501,21.2574312595429,20.0765665178478,20.429267371947,19.4980537843768,19.4371647446366,19.3990401864373,19.2882186541247,19.5222810755927,19.2693806957703,19.3642519746087,19.7979383684821,19.1776026578946,19.5143201197457,19.2670370357555,18.9110789527079,19.5063380581528,19.1858764343025,21.6318699299279,19.7204303671785,20.4383709313667,19.3749603773282,20.6283274856021,19.5434670216753,19.1983005740665,19.9339543453045,19.3312240409492,19.3304747148257,19.9319229858598,20.0245983879537,18.9220743704961,19.3425312293437,19.8879411352772,20.7037289755556,19.722843418696,20.8488615703076,20.8811122320671,19.6550721456153,20.0572867606958,21.1868950228452,20.6878743098313,20.5991921661974,21.674998467776,20.8187255736222]
["Com_2745_pos","Testosterone undecanoate",20.6793111801432,20.4104318671882,20.2165781180971,22.2795791084076,20.4570022419873,20.5685101904489,20.3882606743913,20.4683862225502,20.65688457435,21.2245241375228,20.3973459782575,20.2256796305188,20.2418585961352,20.5942161323462,20.6325472264856,20.4336431929456,20.9787702466812,20.3888824452429,20.694883465964,20.5431446680353,20.3485046984172,20.3625676525164,21.5910412724554,20.5524968931691,20.7162065001652,22.4800878760796,20.5229233912292,20.7667123217134,20.6346272449493,20.3444188720531,20.4110524358126,21.2751874878037,20.8187452256711,20.8226041505051,20.6130379103375,21.361829936192,22.2110936041352,20.4284485696657,20.5588833259885,20.3490847053016,20.4446342702243,21.7603839631013,23.9050750651966,20.4996036285762,27.0847714260738,21.9620198693986,20.6829046266832,20.7064525621273,20.7023304266914,20.4902251867579,20.4931960718085,20.289447425431,20.3211361960442,21.0068691102078,20.756111283387,21.2771475564341,20.3734259091958,20.3532868279569,20.8726582764082,20.7685154879126,21.0275171798254,20.4321638657987,20.8327983095697,20.6460426630043,20.7203816891289,20.7600810027145,20.8173366447651,20.850139891961,20.7122088561247,20.7414756100162,20.5582519440136,20.5497778697713]
["Com_27473_pos","PC (20:0/22:5)",21.0213686741928,20.7431536110037,21.2393154292544,20.3664214911068,20.421994428187,20.2556394109876,21.422795023935,19.6485898681793,20.5609111687881,20.1843929223503,20.6333474775139,21.0563304700838,20.5925923720917,20.6905222505519,21.1022400043787,20.7772322109497,19.934637650032,20.3352457625816,20.273895550117,20.2244336320794,20.7508786134797,20.7497574545782,20.9592218166613,20.4480928151132,21.1727525233012,20.7627420673293,21.0234803234355,20.1358759741257,20.411854816623,20.7875737081694,21.3311454253896,20.4898850063068,20.2490783112756,20.584627882742,19.7050689820936,21.2543482376947,21.829477915283,20.6238601405631,20.5403129441343,20.3092464923842,20.6998762848341,20.9576300608937,21.079748031262,21.5000744449808,21.4528568140966,19.7455085380669,21.2582354481765,20.3586971696262,20.4506597059608,20.9058142891061,21.3317419838303,21.2861314441777,20.6037216007274,21.1336499465512,20.1154244439223,20.4872185614941,20.9113093252199,19.8931646611977,20.4120399354882,20.2785358455028,20.6654651181867,21.3676696467593,21.258619413999,20.5319872905346,20.2912886267978,20.6687859532604,19.7758107998208,20.4715475144341,21.0300147619913,21.0353309027506,20.3677987265751,21.0392107931877]
["Com_2757_neg","13(S)-HOTrE",23.8695159300069,24.0731418134469,24.5865679657517,23.924469798953,24.6910627015494,24.6957215218934,23.9836508990739,23.8487793797224,23.8614010306762,23.8372473828698,25.0096254105367,23.5685236280734,24.7813303583516,23.8544378854641,24.0409765922801,23.4945854380761,23.584256515799,23.225467084072,24.300595740943,23.5863543588643,25.2350579422075,25.151294933869,24.1571534170235,24.0649246886354,23.654239528278,24.0630199514634,24.3440565942231,24.4390769675544,24.5337532033801,23.6736723518129,24.120293250527,23.9351039745768,24.4388136251202,23.8003267486535,24.0947441999594,23.919588878167,24.1975903636822,23.7132904335878,24.4405777821751,23.9878357590597,23.7482893220077,23.9404709827139,24.3802964983267,23.7783044011465,23.9846341733643,23.8679283760807,24.187535189791,24.8494080757281,24.1956106822546,23.7914744746106,23.3456010636771,24.4629502438272,23.7604936062367,23.8595369806501,24.3232838208778,23.6110265043595,25.3396545861049,23.8550724845778,24.666066809082,23.6624618467693,24.3743523907894,24.1056275606228,23.9938533637483,23.4244661077665,24.1538062991816,24.2341382355079,24.8162567160045,24.2333800979485,24.2641609302292,24.548126484594,24.6225525605521,23.9678687131598]
["Com_2780_pos","Indole-3-lactic acid",26.036216907976,26.0686387116628,25.9307666426579,26.1907640456559,25.984329441502,25.607546304121,26.0912187609293,26.3523154138319,25.7568076079073,25.2007154013562,25.4633768974217,25.8958032330608,25.8530536481075,26.5442997613556,25.5806914746152,26.5176255699867,26.647175793449,26.1822718038178,26.607760655635,26.0140521906725,25.548872700907,26.2245251642516,25.8149921871945,25.475068980343,25.9524649933467,25.8798223819297,24.6845676397556,26.0690501129149,26.1094747041383,26.4998182485794,25.8707402422446,25.5406158266994,25.9594849879738,25.8434491136579,26.377581781419,26.4862021903573,26.6780924165852,26.316728653301,26.4782739197702,26.4177162643997,26.2681515511632,25.5800297691076,25.8542407351749,26.3708801626428,26.7193440145019,26.2074934867168,26.6263063265563,26.4174502424388,25.5767416224074,25.9394893336478,26.4450467737069,26.1514132255098,26.6688971607556,27.1990241948416,26.4576964235183,25.7644007517725,25.2516177025171,26.0807261976169,25.2300190881171,26.1962920089939,25.7828172605491,25.4710897200646,25.8162990392798,26.9306098008695,25.5908801651584,25.988316748221,24.9978154571103,26.0010803724059,25.053675704199,26.2195459276269,25.8271885275752,25.3187658304905]
["Com_2789_pos","L-Threonine",25.5620616392912,26.5894501542807,26.6160506139751,26.4318063097799,25.9701769393779,26.5470892697112,26.3476850702748,26.774326224539,26.4832854597925,27.0901621537914,26.3814079941345,26.4313254122751,26.5795674482631,26.7244247036667,26.7230800269032,26.7716935308624,26.8473079109337,26.6291242003344,26.4604688871932,26.3320832028153,26.4693695618295,25.9670170527271,26.4810288724944,26.8909417607395,26.7936484448823,26.807722068124,26.839326801667,26.7422206482973,26.5183718788904,26.2816855924739,26.4368839310188,26.1413919440427,25.3457524314446,26.3493681302557,26.5163642266929,26.0060382831727,26.3994065410256,26.4933029213976,25.8664787856499,26.506440989483,26.637192280447,27.0704859338636,26.5216622099646,26.9032557487746,26.6155899456762,26.6385902687288,26.5322675997649,26.4673394369379,26.3783576818039,27.1173628254797,25.9896551196667,26.434646549538,25.9121734137025,26.5876734942525,26.8875776408323,26.7595855242189,26.7299143720411,26.5057093827472,26.2936674813532,26.9596199479579,26.6025481781382,26.8552446069818,26.2272603109528,26.6223233218628,26.3798533335099,26.7013230918517,26.6073891316756,26.579114117538,25.0918740294366,26.2960458012663,26.6357508168568,26.5914672782577]
["Com_281_pos","PC (18:0/20:4)",29.7109646375708,29.6539094325221,30.2538445202908,29.9826377143392,29.6876186986302,29.21406171034,29.8968803180753,30.3331897346989,30.0983482290071,30.0905447678558,29.3355147024822,29.3441412005387,29.5960492555646,28.8934452860034,29.9393456913134,30.1459900656216,29.5459734681684,28.8183993814444,29.767226001186,29.6213633132275,31.2075780791423,29.3664019336108,29.4330826033007,30.0249495515202,29.847387734846,29.776783647754,29.4606778793678,29.1623547620806,29.2367671755578,29.8772362169163,29.6534216577147,29.8126656500626,29.8294206597457,30.45192159767,29.7049314788209,29.57787758325,29.7475512402887,30.4282134772747,29.9182047118321,29.6410670689989,29.5121852344956,29.6684265791188,29.9372742004724,29.9669731688917,28.8995734142154,29.6984904065882,29.8875478698693,29.8444214641736,29.9037047106841,29.6009391053553,30.4075784970969,29.9803369661625,29.7473658432016,29.5773990176417,30.6263213256861,30.1527716445634,29.5681428311385,29.442805601279,29.4168066126899,29.262461187556,29.8968080138527,29.8044948122669,29.8680066416192,29.3422033659126,29.8261268648448,28.9361419403022,29.5590120631116,29.5452547390264,29.6609955494905,29.1418379929041,29.5262103858926,29.8769495600398]
["Com_2844_neg","3-(3-Methoxyphenyl)propionic acid",23.0012003562881,23.0659908122881,23.0001479294841,22.4959034849265,22.8838988417228,22.6539300096969,23.3937693890438,22.9747732794841,22.6237159063117,22.9865024589766,22.750944714023,22.7647988325005,22.8127699056059,22.7876845411597,22.8264244786335,23.2877156876003,24.4817730105783,23.2159173460863,22.9029412971493,23.196842296129,23.0834959197422,22.8268683446284,22.887439175331,22.8105801805728,23.4487405838448,23.3820581202467,23.1786213617596,22.9339833480202,22.7930451170041,22.9779020570321,22.9820578844415,23.1845379664274,22.7698553316934,25.4617306435432,22.9702721877336,22.7295541609392,23.0583950455475,22.7253646586516,23.0153125444211,23.0658834956334,22.5202789921408,22.967444710297,23.0828049778985,22.9316912245672,22.7452500236497,23.8111121026805,23.1427305602167,23.2651488026415,23.2638664013967,23.4303694201351,23.5900437320626,22.7113657301858,22.9609885324877,23.1744370230398,23.08673295571,22.6413774339047,22.7882176887796,23.3887165993956,22.8716289726273,23.4273610862779,23.3569329718742,23.1039082554241,22.8876431683051,23.3344879560321,22.6745447473324,22.8361056711086,22.8603795454912,23.1615804567541,23.2806233240706,22.6596806178341,23.6607515850732,23.2911853460532]
["Com_286_pos","Theophylline",23.0011641031723,23.0563731228439,27.0331387321607,22.460175799603,22.5667244815597,22.5268915336085,26.5877000326102,28.1814097458054,30.2287230993717,22.7443669247142,23.1522293581591,22.7953578448994,22.5031691949772,22.4492558567482,22.980391026842,22.8836595108378,22.8140250660585,24.6462257816517,22.4320805118478,22.6710505455906,22.4832871482786,22.1555219518992,30.5185045521963,22.1989216611939,23.2129629795903,23.6007246101692,27.8411313250974,24.6635607024381,31.1529984500101,22.3780586043381,29.7533749961052,22.2584657398664,27.0272032189699,29.6434257828501,22.6095748424923,22.6105992688966,22.7257366476656,25.6022232136692,22.9996993748235,25.9775135046388,30.6685593366086,22.6225028061576,23.8577003405369,28.9231754258971,29.6037391801151,27.6806732736173,22.5669058602374,22.4463657808876,22.0151615504868,22.5262562686993,22.9265438022266,26.254425866094,29.4790413493232,22.4658307960247,26.10635570152,22.3741789577187,22.472674558683,28.0816075337865,22.056161163478,25.2320776964717,23.2083957073791,22.6515334454887,22.3147567558692,28.6449496372394,28.6357677964537,22.3008120747988,22.1803932866958,28.3213273122352,22.3390099642125,26.8515497910425,21.9289877731711,29.6795739994803]
["Com_28617_pos","16??-Hydroxyestrone",20.0523468712351,20.6752775162989,19.5956403647308,20.0970508307554,20.548446743473,20.5027260262703,19.6876296526662,20.4690053669995,19.7806785898822,20.4941668742696,20.3839506770704,20.3586261401754,20.1858571773292,20.354654154287,20.6150058721181,21.1262939288874,20.4228025163594,20.3104017578775,20.1852415814983,20.8616310453454,20.6430567510174,20.3597439387226,19.9582710913973,20.5611920429033,20.3185176967439,20.6255110965083,20.1950123767587,20.0038216084471,20.8793542200785,19.8931661437006,20.7560037444531,19.9780308326047,20.0435731961389,20.123219274794,20.2245186518102,20.0708124754958,20.6941021741818,19.9718525178483,20.0617959505343,20.0689078984775,19.9616067712301,20.7352954340792,20.6644494087201,20.1802943519734,20.6481399929834,19.8388407241605,20.8449869372688,19.7224432830572,19.9898479901203,20.5902330920813,20.9140683624863,19.7074862249861,20.239411663752,20.0440786460896,21.2408300147658,21.0121047376246,20.563529956117,20.13383434556,19.9850630541718,20.625656427248,20.2348932398316,19.8638278635335,21.582794551193,19.9749903574657,20.4352463042399,20.7389759056015,20.0772559215369,20.5448071716887,20.2728048287841,20.7078194722947,19.8210453951996,20.4523526474106]
["Com_28742_pos","1-Caffeoylquinic Acid",19.1097418259407,19.1745212052884,19.0946248284928,19.0593220577121,19.000006318216,19.0211880500531,19.0336012476919,19.608125210215,19.0542928964187,19.029644044664,18.9323629440215,18.7607615412816,19.1776646830465,19.038860170757,19.1930912431111,18.9449780457155,19.3106335022804,19.0267177924503,18.802012009908,19.0309052669274,18.8176323249742,18.819130692733,19.2290160460844,19.0462541397565,19.1521241938396,19.2408969308635,19.1317273464438,19.0519462101369,19.4285965808889,19.2889630934244,19.141097278787,19.1814843349389,19.1886892311451,19.0910488417001,19.0428381383526,19.0555632245505,19.0706624241189,21.617253116378,19.1117291831883,19.0103794271096,19.514820739435,19.0976824692427,18.8726094507635,19.0194340676611,19.0904432363139,19.2126359832566,19.1421564127074,19.6548982825597,19.5997516020788,19.1330268915001,19.089440753785,18.8408956260346,19.2607321291791,19.0871682691429,19.0543302198213,18.921581143754,18.9354334009557,18.9155240500757,18.9661814016923,19.2279096598619,19.1141572303293,19.3646414053745,19.2633943715178,19.4013272915756,19.4376053195024,19.9725752933527,19.4921847293545,19.5726588883943,19.5854894902839,19.3230780758835,19.1859044503642,19.4470334520572]
["Com_28904_pos","Trimethyllysine",19.9336133458901,19.9420768021517,20.2800245685699,20.0436808593906,19.5267224731913,19.9538515277262,19.9581744412384,19.8748592767537,19.9675331682062,19.8811474598517,20.1280957971923,19.654529134483,19.7622871616312,20.1422637264345,20.0574508076541,20.1755280536065,19.8311125428302,19.6908055797775,20.0008705487455,19.9447090459902,19.9393073978927,19.7718638138787,19.9809629484794,19.8759407167729,19.8706292324732,20.3381899092575,20.1361990154737,20.1530551439715,20.139941755945,20.0312679423492,20.06840430781,20.065087724606,20.0213466409274,19.9000754452968,19.8785047627121,19.8867600041987,20.008229099658,20.1267648581721,21.7288759597585,19.8676588190927,19.8528294644503,20.4554083692169,19.9670609316427,20.3876258122585,19.7927062878691,19.7264947876413,20.3048168917425,20.573921803648,20.190341446311,19.9296074064295,20.4121493505781,20.0319581596407,19.789858809463,20.9002526199285,19.945658766302,20.0116814896092,19.8855627942818,19.8488257756682,19.6552962193366,20.0592325025276,20.5596567876189,20.241801114395,20.7245413360468,19.9980294052754,20.114329852707,20.0004342321136,20.347813303251,20.327136617485,20.3099106615111,20.1605486073507,20.1351319097269,20.1547779850214]
["Com_2942_neg","Docosanoic Acid",23.6510888206089,23.4936707134103,23.8313802097818,23.4712821076008,23.5140349068981,23.2333417711558,23.3927627517609,23.7079633827741,23.9338414275062,23.0133374359373,23.477977266239,23.0982443335263,23.5139674822348,23.1331616326966,23.611744141977,23.360329890321,22.8203279593695,24.0847621913718,23.0077259987419,23.0833208817488,23.5888954311419,23.8684000251731,24.0680009157714,23.3972572148109,24.0677421129799,23.5186498459496,23.3634694236324,23.4396876418144,23.916981670218,23.9399768592802,23.9547285462149,24.2707584156406,23.3690994407975,23.7448021824665,23.8325415769991,23.6411707450055,23.9426726987804,23.8057639013542,23.318261033394,23.4070893592529,23.1659874560263,23.2195697195788,23.4567973627385,23.7874141503408,23.1092134945062,23.4088573205737,23.6737726487433,23.3029543845757,23.7649055978288,23.7792620522197,24.1316350328727,23.9119143545402,23.3158873583921,23.9636311629287,23.4583188921522,23.1817618248872,24.2491637850669,23.9903466924337,23.5291382411225,23.3018114885534,23.6926033260945,24.3112497357505,23.5476529624208,23.6433179262173,23.0482960154134,23.4984595778809,22.7837239279597,23.4806996758699,23.3949525014541,22.8678800291427,22.820722663809,25.3923195694482]
["Com_29481_pos","L-Canavanine",20.8790174561563,21.2483444109822,20.663931437401,21.18564155904,20.7687917610327,20.9331567707409,21.1150189773674,21.3262953737683,21.0211717524032,21.1103209708553,20.9467668897658,21.2800375031639,21.1764862503902,20.9951724297958,20.8858106632375,21.1950631467257,21.2925649938105,20.7506684757279,20.7018633451267,21.503574843028,20.9049170641783,21.2256496644955,20.7954493932353,20.6643813746281,21.2167576844671,20.675389246895,21.4748753270379,21.2238149334325,20.9331601105041,21.3929316719434,21.0508988048468,21.1244812173158,21.1926299644578,20.8350435658392,21.1352127839676,21.0113741866755,20.9793211897229,20.7787576932135,20.951870355802,21.2683145464613,21.44726009867,21.0687808156759,21.2404642429525,21.5179207834104,21.0296687381335,20.987276106891,20.9672637372813,20.9775176024198,21.0012951866443,21.3022120313373,21.1889097893946,20.9668397779395,21.2884297480877,21.0738396246342,21.2519485960224,20.9980346785725,20.8938135093082,20.8163078632035,20.9085071021779,21.5294718043404,21.2704299237409,20.7114138474529,21.1103505157915,20.7825451150895,20.9996462048201,21.1287323768165,20.9275649202313,21.2293170850038,21.1999370429873,20.9604334479362,20.8634717485925,20.5797992992199]
["Com_297_pos","Choline",30.1368982409034,30.1794630819277,29.8208832505939,30.4644111842481,29.7378724319682,30.0037272891847,29.7320475641652,30.2124619795566,29.8059783023131,29.7269841264456,29.5904001232241,29.7705301421394,29.5283302526021,30.5006673634643,30.3022355930165,30.9553675470826,31.1028767932604,30.5138206997911,30.8119847539747,30.4484791847723,30.1238192108597,29.9397766438938,30.1102004906584,29.7708137864289,30.3669565917135,30.614712394019,29.470050000021,30.6307708279801,30.2754541863494,30.6962346791216,30.3012583988777,30.3091159058228,30.5717656246324,30.4819611199716,30.260694259451,30.4737605324312,30.6515096895577,30.5640233932478,30.0026359051762,30.4730037783841,29.7761690928649,30.3516120630375,30.0757371673345,30.4926386997906,30.4767981333172,30.3688306370981,30.4104043308579,30.6072886095589,30.3560773000703,30.4558167978022,30.8484993523575,30.0917680125512,30.3881998834277,30.719290638561,30.705607848215,30.4714499944945,30.3155490866164,29.8906999351713,29.6041083722304,30.2064282367591,30.3294354657385,30.3252430241707,30.0025630406966,30.5920242337077,30.5806624884242,30.0257651226266,30.7458851174629,30.7048094610263,30.2721107027429,30.554325330065,30.9714054212879,30.3988902157541]
["Com_29761_pos","Isoproterenol",19.5274027698208,20.5599387599883,20.2367147524281,19.6017445166013,19.8016940267675,19.9124345530463,19.5519638568941,19.4686487195166,19.5613225808652,19.5746095452656,20.0473824334223,20.0018877667921,20.1414364819249,19.9960975172376,19.6512401918148,19.9079061260277,19.9258980971584,20.0103148224204,20.2694537858053,20.3320019784238,20.3379765558416,19.3864371152243,19.5747523562143,19.4697301591782,19.4644186765546,19.8992371857141,19.7299883772079,19.7468445013181,19.7337311166634,19.625057334398,19.6621936891953,19.6588771072922,19.6151360360329,19.4938648795345,19.4379368036111,19.8985790982629,20.3629178868142,19.7205542232621,21.5858122835955,19.5550183899093,19.4466189146293,21.4179848118909,19.7724907086862,20.4354632289467,19.5759539243885,20.1092994182165,20.0182903159065,19.9588508719905,19.7416232700084,19.5643157744339,20.6439252180519,20.521688242979,19.5779949989252,21.2464870197958,20.156063355512,20.7537408788253,19.5930985782512,19.4426152272861,19.2549890258133,19.8430547093726,19.7941722796215,19.7585519463649,20.7446613015512,19.5918188076751,19.6896148308973,19.5942236345944,20.7859717348549,19.9209259285242,20.0025137182395,19.7543379627708,20.0364906096916,19.6385785893702]
["Com_2977_neg","Valproic acid",22.4958900194688,22.0151313216203,22.1047573704198,22.4330360091178,22.0725631290372,21.9407267902701,23.6446167227514,22.3314139377228,22.3960062872621,21.8398667442319,22.0270725334748,22.0432613616787,22.3572866484024,22.0346002391306,22.7072244379078,22.2668332697596,22.030196475762,22.3183136275403,21.8886143928711,22.1654468326948,22.6709600306251,22.1260889497027,21.9491818336724,22.1946873279726,22.5278755283246,21.9078443072381,22.1005188020239,21.9611335021362,22.2205454024949,22.3047887449201,22.0525636725843,21.9173372318125,22.39055070113,22.2494159291848,21.8367055413469,22.5375768026818,22.1102235408008,21.7935998029452,22.0999156716351,22.2248043109392,21.86631457383,21.9595251936299,22.0882995886629,22.5232610386659,21.8527727732293,23.8578438930582,21.9955069241073,22.6965230701246,22.0117087195017,22.9826376254029,22.7658146492995,21.9660925172005,22.3014956158561,21.8970994540427,22.0267913567843,21.6433197679155,22.1780400984882,21.9443657862334,22.6360952245575,22.4209394630872,22.3057015054397,22.1043892327533,22.7668673582263,22.46514246537,21.7893297856579,22.0636824793761,21.9711557976209,22.3093130280975,22.0940510526604,21.724238768106,22.5463078281015,22.07139355157]
["Com_2985_pos","PC (20:2/20:2)",25.0932586945374,25.9001320240728,25.6345910891664,25.8959061946161,26.1638624873112,26.0513342801865,26.0793411841753,26.3127127120963,26.3470552259607,25.719768846489,27.0682518548326,25.5567782105248,26.4856936076343,25.1930218248372,25.1742749108828,25.3885510338893,26.1216916743156,25.6995404536604,25.405923219371,26.3357175919374,25.8057922957503,26.7221286045652,26.4116172115773,25.6682787743068,26.2567534868069,25.3256377874725,26.4847927243156,26.1185210516316,25.2909666693406,25.1870151977503,25.9538285124509,25.3780064733759,25.7839090736412,25.2001973632898,25.7084943798651,25.9436739044396,25.568182120367,24.9154110077447,26.5081869061292,26.4913950900949,26.2411977346077,25.8960912848315,25.6426681481532,25.0923018600165,26.3035369488326,25.6941272605672,25.4878941916092,25.2029300114866,24.6958086619059,25.6584703344896,25.6122566724059,26.6032310076683,26.120853578352,25.5721771704312,25.7202312368239,26.7763484225005,26.457311629357,25.1390125281628,26.314914757208,26.095361124794,25.4629178400696,25.4740756179115,26.4840770753002,25.2086414698396,25.5905894851338,25.4618603786967,26.3022062811872,25.3046187716889,26.2420266108933,25.3279875923745,24.9520032138713,25.6445348690286]
["Com_2994_neg","Capric acid",21.8937783148792,22.0178013809183,21.9178867555094,21.752572202975,21.7875931156662,22.4733465485178,22.2801978167817,21.9736449761061,21.8502956879812,22.2876302661681,22.8614282435613,21.9456220639291,21.9652207528914,21.3177010231352,21.5830573426553,21.8887456037205,22.0978649533447,21.9420039365816,22.1227048463262,21.9621576579726,25.4849874603816,22.2613856383699,22.5424694638712,21.8928405676683,22.0587297094392,22.7288644234127,21.8336209988601,21.7405528567325,21.9365331395433,21.8325769902253,21.68950735235,21.809151792173,21.6854404829826,21.9137852245304,22.2551442863194,21.6753379764404,21.9033012291408,21.8183442417107,22.176254980357,22.0404302314186,21.8850584641947,22.1144298019405,22.1243046192598,22.5465703926694,22.0466173058394,23.0946802169505,21.8206325806689,21.8257990173072,22.0637792325561,21.730536618458,21.9626110234214,22.53027060676,22.0189369011095,22.1350505219571,21.876917798701,22.5794753879527,22.27982756258,22.3930444715625,22.5436845309265,21.452735984872,21.9579448091831,21.7948211755065,23.6505314862722,21.6273481882142,21.9070157968476,22.2378864424538,21.6898760063022,21.6389605285425,22.0182322247459,21.5106821535009,21.9511015422913,21.9786818455348]
["Com_29959_pos","Prostaglandin G2",20.5174337540605,20.1561375326819,20.5764727573821,21.033141994326,19.6992349577159,19.9264362304997,19.9379351931343,20.2791452032093,19.7273757318365,20.0240044128968,20.2635290073523,19.2568860636558,20.1395736008202,20.2546655871952,19.4212998412373,20.1786017283139,20.4234737617777,20.6081655731843,19.6372134984563,19.4223714034226,19.3741225276447,20.262800910172,19.782317378284,19.4665508987771,19.8685340260944,20.2994940344266,19.8634187180801,20.4806793881327,20.6886495643071,20.495126320212,21.1201312926935,19.7863388182046,20.4095729936261,20.2689829808842,21.1107435369682,21.0406256326764,20.725188890152,20.0479575641538,20.4139494498243,19.714771530289,19.8331491539384,20.3761308774384,20.446668680876,20.4023536133608,20.1641979388681,20.7160942917663,20.7315898656287,19.2058872102884,20.6770299719237,19.5877709208418,19.7592971597308,20.3543367396634,20.6833983603665,20.9859443843658,19.9356112076055,19.9930442251689,20.388896706278,20.5157035337072,19.3715233757506,19.9556119339022,20.1716631599277,21.6159155061556,19.8402561333473,20.0231521816981,20.1767119232824,20.176504675593,20.0492571231758,20.4512254924192,20.7254375074453,20.6876102496077,21.0505326911068,19.6767977261158]
["Com_3_neg","Elaidic acid",33.1483425516153,34.4196288511937,34.3721498237968,34.0586710037536,34.6739213948829,34.9131978307094,34.782464296096,34.5223809060908,34.4270590637871,34.4781238111644,31.3392698705232,34.5565329422415,30.4366444817388,31.602723551119,34.0139184528036,33.5016863127649,34.1833251257206,34.6246757191079,34.7068028143232,34.8800425787043,30.2626982628632,35.1590044995448,35.1592077725491,34.8078902870484,34.5804942309841,32.9574822468298,35.2713691690765,34.6843178984083,34.2609898818225,32.6635818584097,34.2862908396712,33.8242509230675,29.3532728907415,34.0139920168853,34.2812143516391,34.238002671437,29.405114762253,33.1694275251344,34.7574190130401,34.5860241516883,34.5537746252667,34.4929047887661,34.8229532887071,33.1374122799459,34.8068802137901,35.2231455055077,33.6824206061986,29.9471281056112,29.2584735234075,33.2720638092035,33.3926877922096,34.9367768997322,31.1181324980245,33.1200584966299,34.6222375797514,34.7709299610799,34.926663918884,34.1450277203717,35.127142347016,34.1137895034196,29.8411035525911,33.3533073291084,30.5801789369979,33.0568528994215,33.9240258138216,34.2777381040108,34.7076546165634,33.1074227662111,34.5894663116387,33.9899637742752,33.4625879382567,34.6471163506889]
["Com_300_pos","PC (16:0/17:1)",29.1960739894589,30.0631091670022,29.4556795619857,29.7878783465213,30.0059247514845,30.8058678326893,29.7665098852572,29.7991037374895,25.3959418573653,29.5569876033736,31.1838861438043,29.4749393726432,30.206463900974,28.4603518493279,28.534301454824,29.7268327670838,29.7991410816498,30.5849544605098,30.4872699611212,30.2966123173501,29.9724176406802,30.6397674074998,31.0124903588537,30.1228299136083,26.2367534453138,29.0946617387165,30.5141627212503,29.335249582529,29.6804893127829,28.8811492674971,29.9013977423271,28.525903066781,29.5134590596957,29.6630858065821,29.7133250717152,29.9552650265673,29.7135949555529,29.2674186943832,29.9129152746914,25.2132515646039,29.7989358320319,29.4516653504721,28.9270122955923,29.7638491682946,29.9127539773931,30.6571657762845,29.2947930939135,27.8229977378549,28.9355091919701,29.9042446540645,30.4533295534258,29.1907810365982,29.8536760333698,29.9140182395622,29.8818734422786,30.9387290438175,30.4209328207866,29.4231590578321,29.867720936038,28.3410125324409,28.7760339426722,28.9284722960901,30.4368105143856,29.7147517079416,29.5374110262096,29.0714941781011,29.7249056089305,28.296850142155,29.9152558906965,29.1214098821442,28.4953828466727,29.9809184698675]
["Com_3014_pos","Trigonelline",23.2893989295225,24.7231366280283,25.16247489072,23.1854283330427,22.1095612285952,23.6827886678426,23.6258348867867,22.9725378511479,24.8688944897744,23.753213996306,22.665010698189,22.7422358840777,24.2830182520979,25.2413050364803,25.8845512019674,25.9110628724231,24.0289696795956,24.2679966201088,26.8760787390685,24.7580276286138,22.4473068305276,22.3967444651097,23.6331319733046,23.1289506608541,24.4103625657929,27.0439505704646,22.3313279529885,22.1258349206454,22.4864941666386,24.6515496970906,23.9868005326124,23.1929688653096,23.8232846485912,24.6663011565304,23.4399850869395,23.8622125212893,25.922456121437,23.5136216151364,23.5203540173862,23.0992676746496,23.6513963540281,23.7920975114549,24.6254670396119,24.4357813885722,23.2324216942728,25.9764547211629,24.7405031512248,23.1705434291682,22.9504154373593,23.8899752825453,23.8480443108829,23.4808833652081,23.5716445341509,24.1777539748366,25.4112510975971,22.9288190745982,24.0262329470504,24.2787666755797,23.0447459035218,23.9654152680392,24.901175444994,24.01460870844,22.9300238215925,24.0417456485767,23.114885528172,22.9810288234182,22.9524360379041,23.8582916235538,23.965368523596,24.0524673294804,25.1176388464423,22.9903152178118]
["Com_30210_pos","O-Phospho-L-serine",19.9619643955759,20.3387826812796,20.4687874182282,20.3777609327349,19.8621790449548,19.9761830107374,20.0548850045721,20.5207214332027,20.9595493476066,20.9834807059325,19.9792851349282,20.3091869333698,20.3546867965911,20.2156191155245,20.0792811912394,19.922592360225,20.2424035657954,20.1360652722664,20.3230581720094,20.2928905605833,20.5880463396318,19.7715904927883,19.7544492002739,19.9303364698501,19.8886074230222,19.898315880572,20.5672157742443,20.7089359548562,20.2200731608956,20.4428223613344,20.0102951961128,19.9482678021666,20.1562313815744,20.3722417927726,20.1016158932961,20.229863977987,19.9784172604054,19.921723370097,20.3444033279084,20.188214356869,20.1405054706162,19.9915127076901,19.8755091909277,20.8123316779548,19.8233033127141,19.6372990700252,20.4730618995332,20.4956225455742,19.9201631095861,20.3711257525367,20.0128848898358,19.7664938580712,19.9263326627465,20.015014459145,21.4114694140191,19.9672340956322,20.2749502164902,19.5487837201066,19.8450540992362,20.05303465088,20.0676576414071,20.3343249688474,20.3749855957778,20.0377835918556,19.9514355072559,20.3496945179524,19.8634931000884,20.2639666197457,19.7753855719178,19.9433271482891,20.829880746469,20.0565258349711]
["Com_3054_pos","SM (d19:1/16:0)",24.5649162631225,25.0179550310509,24.3536488845532,24.3471056349564,24.6252265899261,25.09496171211,24.6026463962382,24.7204967393312,22.8850726798614,24.5254813581905,25.1254696926196,24.3529317725462,26.9072470991097,24.6499116652753,24.2364526426728,24.4552772719935,24.6698714029944,25.1205519376575,24.6907600577091,24.6995252628092,24.8518654800799,24.833812246345,25.194538170396,25.2854715771807,24.3384170981487,24.2708604212627,24.495027935833,24.1848584746567,25.3144391430201,24.9297868723861,24.8958865608464,24.9786477103983,24.8081018753443,25.1562778401348,24.8018027617662,24.2598305332967,24.570857360716,24.2434544066803,24.7015008380713,24.1040330720967,25.132793059842,24.6501847225054,24.5861492190654,24.6737122205376,24.2160403783032,25.3610622755061,24.6895336282276,25.5928920081677,24.0513027584754,24.9967782548247,23.6548468199191,23.5894196189776,25.6648104510019,24.5437620225309,24.9185037729754,25.0389853166239,25.182241693977,25.7245382200341,24.5987893384083,24.663081074438,24.3846851296016,24.9031264328995,24.7743992608979,25.3002860049059,24.7944917608244,24.795145058044,23.3417232785079,24.2067720283208,24.7430046880612,24.6473102814854,24.1806190813215,24.4807185850589]
["Com_30578_pos","3,5-Diiodo-L-thyronine",20.4619603653886,20.8670478124281,20.1627363897842,20.7701986030013,20.8223839097726,21.2858522333698,19.9676299518646,20.6576259534754,20.0580895798996,19.6252133808616,20.7969906811896,20.8085779356631,20.2893105850562,20.1063771656519,19.8774522164469,19.2154798366407,20.8093063787541,19.8047096939599,20.4083266275394,20.3081453047642,20.288865684499,20.8690135774695,19.1882702276859,20.3131614672259,20.4306255417788,19.2283931390732,21.247142881379,20.8993405606221,20.5092135629284,20.825719115753,20.2073916652238,18.902264499327,20.5484835753721,20.5454967636639,18.9023208631223,20.5034828625393,20.147561683269,20.1124210346565,20.3633698303126,19.1391485902813,19.0035636791128,19.8806683348331,20.5867171404058,20.8858261551597,19.8701547964156,20.1603630180308,19.9159415961097,19.1318922025674,20.238589491623,19.5005129044012,19.6149566177813,20.0401931137179,20.0776207726922,20.3788849064295,20.922608375282,19.0391717502888,20.211849173191,18.610422297044,20.3717279823322,20.0580605779048,20.2705950346728,20.3941344547857,18.9410865468515,18.9164919408717,19.6671467345793,20.2770593509995,19.216635891366,19.1080814585144,19.132794565611,18.991689926687,19.7140230420904,19.0630104255393]
["Com_30741_pos","DL-o-Tyrosine",19.5564557978762,19.2545713657098,19.824540551589,19.4978909536461,19.7896499833569,19.8101758216079,19.7211597204477,19.7848527722613,20.0681059338296,19.4670906368479,19.3664540326044,19.4371555011394,19.3558114834126,19.2026901841037,19.3781429700273,19.3225081641782,21.1464099555657,19.406243134429,19.1077918873116,19.7255990862548,19.0584571110688,18.9857921673231,19.1814868841711,19.4431974422689,18.9342899653236,20.651338753842,19.4890498005325,19.3237572335468,19.2205790207091,19.5521973419352,19.4304312630991,19.3413129526187,20.8482454008479,19.3705116285082,19.2555854253936,19.4731918975534,19.3351963920544,19.7954090599658,19.3535426665647,20.0572177879435,19.6682613334108,19.9919137028262,19.1193322823916,19.3157924817693,19.2134140349871,19.5592488825548,19.6914222070469,19.363497294713,19.5989438633606,19.1075554718088,19.5335178390457,19.6041152792303,18.9022611330592,21.0764887463962,19.8301287444911,19.7942623511415,19.1005510438226,19.6851614051801,18.7948089723819,21.5122875408218,20.1620378847814,19.619416434462,19.5821251244219,19.7313342583058,19.0658085464869,19.6863215126765,19.5420186617078,19.8805873746905,19.3466020247232,19.4424203420718,19.215735137975,18.8530261150564]
["Com_30869_pos","Biotin",19.8108248395828,19.3614500710181,19.9417681490007,20.2028393129267,19.3587386575084,19.4962655974253,19.9725631945542,20.1017459933844,19.7900013220808,19.2449642799085,19.5090855397993,19.9037739862083,19.8368910061692,20.2206110094504,19.7502826176575,20.882274331143,21.1495852967494,20.4971553245935,21.1683701922875,20.3294092356794,19.7096849590224,19.855486679297,20.080123553398,19.2114800214553,19.9084870703838,20.0227418985257,19.5955672839847,20.0774285326448,19.8770125866962,20.6081759783966,20.7377479242605,20.1380513939578,19.5145485931901,19.7521120337775,20.2159491926137,20.2623570881081,20.7048896656885,19.9978215359069,20.3141105635911,20.5229033726635,20.006270866011,20.1690876025607,19.905523486014,19.6454155133359,20.2766923716751,21.1482705256269,20.0661415192192,19.6270514297315,19.6290005719773,19.9207339272585,20.3989281716591,19.68479076061,21.021783825073,20.9646298154766,20.2505809277391,19.5838815770468,19.6405311147746,20.071755339646,19.7991261519643,20.2928678766916,19.9045824925379,19.9813958103709,19.9879907135136,20.3930620971797,19.9847775246137,20.0589650876592,19.9658036467958,20.044068165201,19.5641257332872,20.0939608533111,19.8056318730293,19.9171747203826]
["Com_3118_neg","Pregnenolone",23.727332212658,23.9006262500837,23.0000188230344,23.7176237072067,24.1240437841588,24.2052061937791,24.3958567798754,24.2947091833847,23.6905816821998,23.9906705119565,24.496144315043,23.6341127181906,24.4103227950101,22.7101962678718,23.9044596730574,23.3485852169485,23.5840372722323,23.6078604300707,24.2416725696448,25.0351445345833,24.3968099193425,24.1305610126033,24.7784457435417,23.9758941651614,24.4788551186462,23.3171095439743,23.8358718936781,24.3486338862576,24.0383002175215,23.5019690150005,24.1441454655739,23.4105791169917,23.8230869662359,23.7385662812127,23.4654817772496,23.8880598843288,23.8335679651822,23.3571427721711,23.3544915084897,23.9853089592165,23.8726811742018,23.2017391045816,23.9440461240149,23.4748777477649,24.5611460773748,24.2883353244571,23.3827737019563,23.6307393664883,23.6465954159823,23.791709087642,23.3669720480535,24.0071318031002,24.0760170104866,23.1660741801043,24.0317877805941,23.9426593308403,24.2049638099143,24.125466686483,24.2790210389277,23.6872396235888,23.6629384420634,23.2737982607809,24.3348097917849,23.4243676633533,24.1344893683441,24.1758272694639,24.1785159648375,23.5275515073567,23.7390882346575,23.5433100841798,23.2267971120863,23.9467073569916]
["Com_3170_pos","Methionine sulfoxide",26.1073077090421,26.431311063437,26.3179535382363,26.4273472475689,26.1812897124326,26.2170921570149,26.309185056287,26.4817950635403,26.5175597361251,25.7506353536785,26.3540875673887,26.3185594775024,26.4727298189072,26.1408448315122,26.869892238514,26.6967306106684,26.7313759458813,26.503582340277,26.0852187568904,26.1346717132312,26.3307737303442,26.4287548446287,26.1548484609069,25.9565720896243,25.9581536320583,26.0830566544224,25.7902602320972,25.9906550855596,26.2019734798243,25.9623338061605,26.121855749643,26.1133393393124,26.1920840993386,26.2070367286154,26.8340400423698,26.4279698151121,26.5280641909158,26.1772388353671,26.2560915341052,26.5586766206085,26.537135289017,26.1355222492167,26.3971624191153,26.4911284159575,26.6649700909892,26.1269961190468,25.9247979483929,26.5299548087845,26.1629619108449,26.7240908884693,27.0889012080389,26.5574319198947,26.5047397856987,26.2838424626414,26.1631949808666,26.2586610929063,26.1523719374469,26.0581895808517,25.7426511754007,26.1863963496231,26.315491175663,26.0062690812951,26.4305247989207,25.8608830260039,25.6369631386466,26.4112001542307,26.2991328594652,25.9408491011774,26.1339933562479,25.9168138393171,25.9220386290541,25.563613836601]
["Com_3175_pos","N-Acetylvaline",23.9253104789567,23.5634580451179,23.5431766671926,23.691866821944,22.6994184289879,23.1594153475012,22.8724710927178,23.3133043454655,24.4473820029932,24.0735659780455,23.1363603700796,22.9440971694941,23.0054934257395,23.1890377979381,23.0911018928184,23.1773064146657,26.0193864909261,23.9121087996729,22.846361773428,23.0141980653628,23.0238398332538,22.9105478272607,23.8039479642565,23.710975875209,22.7755482737561,22.8333824032829,23.0816506107391,22.8326691028802,23.4543250258195,23.1708600781968,26.3026951638015,23.1723383353567,23.4572921323166,23.09094080129,23.0566811374559,23.2909596819034,24.7939235810375,26.0835341257905,23.8771999529967,24.0037120389209,23.1142615552981,23.6260760887024,23.3500713565332,23.0235993677993,23.0913047466473,24.7531994344596,23.1081752724747,23.3585251873768,23.0370443491911,23.5199950340296,23.1132017805915,23.9190052364462,24.5879059223238,24.1742487515822,23.2015611136652,22.9882422484014,24.1650124002712,26.7224816279036,22.87455066253,23.2792385267773,26.3372745861859,25.331787315141,22.8253168856474,24.8702962950894,23.037119881918,24.1608099429359,24.1659188726463,23.6966961021012,26.5852141209257,24.2765356904431,23.8604809292435,22.8604081309281]
["Com_3177_pos","4-Methoxycinnamaldehyde",22.3132036338238,22.6576485326875,22.4443475534077,22.5440780997757,22.6374765814073,22.4878087037665,22.5649643305647,27.0789088956557,22.6052391722291,22.5686221874695,22.588163210949,22.4604222739868,22.4471244036262,22.5682370803042,22.7694162235498,22.7178118072085,24.9074207147508,22.6975015743859,22.4006787483594,22.7186147557027,22.6809887106894,22.5227833176819,22.5197199123762,22.5467305258493,22.5287541666295,22.5577537768248,22.6105924445105,22.6531929823849,22.6062736834221,22.6719204800596,22.5026490070552,22.6119574872398,22.646410387171,24.9218510034641,22.5396984111231,22.5491056811332,22.3377576733281,22.442121502523,22.6396019177615,22.6122888630372,23.044358206766,22.557174274254,22.6650998945499,22.6566672242861,22.4396311309716,22.4733080649019,22.8019510847001,22.3444769072663,22.3637479861797,22.5098453493498,22.8846878428739,22.5801855994229,22.7997142183916,22.5192855874694,22.8135225618978,22.7756944350872,22.4752408400172,22.4240725879528,22.3876564140014,22.9155211817595,22.6061358514065,22.7438942739551,25.0249021640666,22.4708221444512,22.3697243091159,22.3043599220008,22.4604534937591,22.6196644634227,22.6635345022127,22.4162468859683,23.5240305545045,22.6777035043485]
["Com_3209_neg","LPA 16:0",24.9180069378215,24.5242677096745,24.7558269349174,24.6706262166087,24.7320570388378,24.6860506460742,24.5289695828671,24.6154571514325,24.7091054284994,24.0617899182355,24.7027219437763,24.7248897349678,24.8864583491582,24.9503741521188,24.1530575696834,24.9478279117334,24.5332980077541,24.3948819984569,24.7864670027055,24.4264499638087,24.7397085897035,24.6504906896403,23.9860987051052,24.3798311452358,24.3255615958734,24.7044118390808,24.5959609522633,24.7079389332885,24.6866155809257,24.8284636391828,24.6951846063614,24.677122494704,24.8861094537269,24.8224192150215,24.8955999329806,24.8439216051068,24.9448108982983,24.9624505868005,24.6580042010459,24.5643164506238,24.6487591243917,24.5144488032887,24.8203817783481,25.1788889156452,24.5265585243841,24.640052609041,24.8292111447932,24.5852241743894,24.7414605797599,25.0302394343566,24.8861654781856,24.7970656050522,24.6408767842016,25.055913813066,24.7518406369535,24.5748719965663,24.8015739465082,24.2576687133325,23.8509132849743,24.9852484415554,24.8043367393189,24.6185702151695,24.2464154630904,24.832371603704,24.7948181799921,23.6987153848715,24.5894446067677,25.0975688820775,24.7850257303643,24.7739628846584,24.608986702068,25.1006556490463]
["Com_321_neg","3-Hydroxydecanoic acid",24.5803194732083,25.1945808818425,26.731636019224,24.8510950162851,24.3408929539322,24.3778276799684,27.4335677154128,24.9088724459429,24.965216580261,24.9983364122692,25.3941614132521,24.6064714942552,24.5195998624674,25.5844313916331,24.5127587758614,25.8496999602426,24.9697782989209,25.03354528752,25.4248081850813,25.8953581808307,25.1110987108949,25.1367453614594,25.5249209289847,24.996587707172,25.2549563231816,26.8515101054172,24.6581037267269,25.1399559097153,25.135169370823,27.2464883864116,25.0392268530449,28.1910089364622,25.27999712417,24.9851300441833,25.3521299843433,25.270500049006,25.1002753297708,24.6605054276894,28.3583069644123,24.9347630242325,25.5125312645994,25.7519501262858,25.3131447750465,25.5490703209468,25.8558240411877,28.0136324327261,25.7266434977073,27.0266755828492,25.3342226899004,24.4287652530789,25.4450992695582,26.2364289299296,25.0160642115636,25.5861890796683,25.3978858590346,25.2869310624221,25.3600974768081,25.4499319622974,25.0166083100906,25.0912474655949,27.257930641013,24.8298569698348,27.1533127332918,25.0365983824112,25.5425832091371,24.2943096690671,25.3219248554185,24.6762902766113,24.6416827741705,25.9056782792026,26.9585932456587,25.1100932270786]
["Com_3217_pos","Ecgonine",24.2101949441701,25.1656432936956,23.7870339908566,23.6049519488524,24.5292623000799,23.878678427685,24.6118138587991,25.0943797334547,24.514703909407,24.0471640615262,24.5265009733736,23.7657838629684,24.4452631070903,23.6960972113193,25.151608099966,25.5132480456068,25.1582347939597,24.4119981576412,25.4607098454766,25.3195364356178,24.4769161779962,23.8092296607195,23.826628326247,24.1164011229486,24.4052586190895,24.0952405868908,24.3429095450505,24.8600069148767,25.3452658895494,24.814026958531,24.4837872918905,24.3478549275174,24.4489088390165,25.1743625001064,24.6220423283574,24.493679934091,25.1920873864488,24.1247581009204,24.7321383138613,25.0478291643986,24.5085208746007,23.9639090580954,24.4946950333218,24.3970806523573,24.6267530055655,24.9137160574371,24.2404460594822,25.2506837185611,22.5634790949892,24.6275041146341,25.7587067662445,23.9277502488638,24.8087455357556,24.9354824776627,24.8509769550371,24.6675366437707,24.3826942341467,24.299510031899,24.8247302004671,24.0655143783251,24.7506369252559,24.3899515158516,25.612442630596,25.1336937926416,24.9387376313948,26.7849136835251,25.401095929465,24.0330452939514,24.2960751501929,23.748664985298,23.2191538082386,24.4306825805104]
["Com_3223_pos","L-Asparagine",25.7208774579605,26.3648414161364,25.7480584773664,25.866585708903,25.1257560599903,25.9282041069253,25.5123599334529,25.9933162988877,26.1797963076869,26.2860145743165,25.3887450905161,25.8933625028797,25.2383248194388,26.5526133325437,26.5855751505377,25.9427702653331,26.0566821940438,25.8971710675752,25.7682236140414,25.6742170532388,26.1575379716689,26.2902386472692,25.3653728005035,26.5068051232483,25.5740081093894,25.3737127907436,26.0586673576108,25.89820618398,26.0144366842377,25.8497525236502,25.5036513931873,25.9298913334671,25.8592778634132,25.7697394185056,25.6009957878971,26.2636765104535,26.0135887659758,25.9167652746617,26.3257285999578,26.1201648702471,25.6689944664818,26.9254105893486,26.4396451521195,25.9304215083391,26.0904296629199,25.774382466759,25.0447055569531,25.8609274284171,25.4867622659521,26.351555568835,25.2803170149626,25.5368569912352,25.493042974029,25.7030472787227,26.0051760313868,26.2663067315276,26.3867152285394,25.5583134356081,25.7455576544599,25.8012234311524,26.263440919663,26.1789529727285,25.7685547254558,25.7855973407377,25.7740126155981,25.7375009847223,25.9234697969164,25.8923694573906,24.697704050805,25.9775322749944,26.2387123603906,26.1291901389998]
["Com_3228_neg","N-Acetylalanine",24.6589664384598,24.0831814990552,24.1233668830764,24.2011067921144,23.9605934403935,24.0501354186218,24.6612157138529,24.696524240663,24.2858489588501,24.0975206403432,24.5333163861304,24.2896644652589,24.4187081401151,24.1559654835726,24.259809803383,25.0166377532637,25.0914447022989,24.6084699052473,24.774928994754,24.4392765551685,24.0553666241644,24.2722987316515,24.6725490044722,24.3322565122659,24.4839719571894,24.3699845910581,23.8527355827111,24.4659947673412,24.2410118584443,24.9070693859485,24.7120041994245,24.4164965364448,24.4661713797603,24.4739880024391,24.4855236544529,24.2649801245336,24.8136012599112,24.6031124286522,24.5485094999893,24.8098726014658,24.2187644748408,24.569549324758,24.5839090113679,24.5050341690796,24.7735218394883,24.9533942733039,24.6781157326132,24.8036169423293,24.439195698148,24.7039679229848,25.1440104800486,24.5478699820003,24.7596381007572,24.670126559245,24.8344684536579,23.915937156785,24.086234057669,24.6988027664782,24.5780399486238,24.3820892640608,24.6140027443869,24.3390039494422,24.3653378038317,24.9564213021848,24.5674333968276,24.5767463870212,24.7683194987011,24.4642358727236,24.3794781726399,24.7260958121112,24.2687615438718,24.4987871363797]
["Com_3234_pos","1-Oleoyl-Sn-Glycero-3-Phosphocholine",25.2757084492803,23.8224174970115,23.1012395441484,24.4227269151139,26.794325404978,25.1558438772303,23.7833700724235,22.6800567667335,22.7568203266989,22.271352698318,24.0096579981411,23.716531658247,24.5485750590902,25.22887972571,23.3656853030966,25.5123409404172,23.9048954497754,24.9024638707619,25.4164714443018,23.7364225410236,24.3424289771395,24.3246631150946,21.7584881370643,21.6300254971073,24.1694633330267,24.6574062735727,23.5995728322098,24.1201614817692,24.6984289648636,24.3928222348916,23.9931800907197,25.5684523230515,24.1025220075812,24.301012911938,25.5734756856257,25.4732839965424,25.9991133270662,25.1000170795213,24.0307858550834,24.1875136913542,22.6184983253557,24.6755563028268,23.6838614315108,25.4332797406739,24.8177970524659,25.3346075211368,25.1071612656895,23.0318282117034,23.8594984435212,26.028120769702,25.6083707288248,26.5243580809314,25.4120113962886,25.5712936838765,23.7778076506959,25.5468367146465,25.2514419552639,24.4487015017413,21.5981265331867,25.0635116323412,24.2791301671384,23.5092952609279,23.2106331349382,25.5745190258768,25.5143021793834,20.7184634654367,25.0972995676847,25.0528144062459,23.9625666257199,24.3022496683585,24.5717823985366,22.7418034946339]
["Com_32420_pos","Deoxycorticosterone",17.4686058619634,18.2207853155072,19.7421390509987,18.8055615746176,17.9395478432531,18.4810341842132,18.9395653650255,18.605286840328,19.0678506682158,19.3002616388858,19.6001189465197,18.5794194953369,19.0252117341656,19.4859018466102,18.7500721291676,19.9843890096705,18.826065539201,18.3623177341554,19.8689861501365,19.3567957398553,18.6798728034901,17.7720038685605,19.3211829586228,19.9239949139444,17.1578876818021,19.9175941933673,17.644980824502,19.5010564935722,18.6650166264466,17.477134875634,18.3501746150465,17.0829857078085,18.3564864316412,17.4106477335795,17.293169071459,17.6987091155072,18.43973957094,19.2994241810274,21.1179713404978,17.4920982874699,18.4822608819463,20.4568499886651,18.664018290114,19.1568336281146,17.5872475226791,18.340591258253,18.499229324385,19.8737244428581,18.4960847679573,17.6442881368947,20.2726174842576,19.701056903787,18.5552685336319,20.7433185062647,19.2578552187914,19.1515644026689,17.6632149396943,17.071609130205,17.0500029067975,18.0786518405867,19.6532892078387,19.0452022690954,20.0042866479523,18.5506313448736,18.4752821354942,17.9202342183215,19.5746685486702,17.5840874496348,17.4031284886621,18.0001423071113,19.3544643320303,18.4011480258627]
["Com_3253_pos","Sedanolide",23.6443133149242,23.8654278996302,23.6764785974043,23.7478073081337,23.7214849155786,23.7679378059372,23.7719980029456,23.9663450198519,24.0767609080792,23.7093902412702,23.9692545907382,23.7302300579179,23.7673197623884,24.0351144591941,23.8176074847865,24.0162509075809,24.1613757019961,24.0029984117736,23.6998377644274,24.0417361401654,23.7157497691436,23.8555462740499,23.723335054723,23.6542715315334,23.6208213615673,23.9171159902829,23.960020897389,23.9505085031273,23.7691233168036,23.9799905981255,23.6826080406393,23.7365779038474,23.754527085465,23.705622976506,23.8242944462117,23.8972732427232,23.7996654038141,23.7172859712844,24.0198303905772,23.7612281009341,26.8981973416552,23.826434870381,23.8946478716753,23.7765140458982,23.7746783808173,23.8296283949742,23.8945570216793,23.6624710479427,23.6017140365051,23.8161089786746,24.1196138635953,23.8690922711092,23.9680324073172,23.8874426720822,23.8328527505344,23.8275483818676,23.8746145378657,23.7138544632615,23.6520325632803,23.9250478280197,23.9458465742721,24.025213476825,23.4438002289887,23.7322992227789,23.5767110210348,24.5980532074429,23.7786548279249,23.90151218867,23.7464518508821,23.7545734271488,23.5514446224528,24.0183282037446]
["Com_3292_pos","Oleanolic acid",20.7370661694167,20.4366024828325,20.2427487314143,22.1919125131531,20.4831728592237,20.6614694291765,20.4144312906265,20.527007344328,20.6640870554113,21.9762839800859,20.4082606852421,20.2518502448571,20.2680292098105,20.6098871073187,20.9719003098738,20.4598138092691,20.996627227276,20.4150530608731,20.716304405077,20.6937751956343,20.4169262279141,20.3885474059107,22.444621777956,20.5663734017318,20.8589624120326,23.1548730899286,20.6093067693366,21.2065735541264,20.6555283421171,20.3861293548451,20.4758723366682,21.9925131185149,21.122320412376,20.8487747707873,20.6392085291612,21.6133935512088,22.9451319169726,20.4636099942293,20.6724842237448,20.3752553210358,20.4650107370295,22.2541389599516,23.6107920258844,20.5218254570305,26.7378969810892,22.5677160856547,20.7062915656244,20.7326231812062,20.7285010462676,20.5585050185584,20.5205645186293,20.3186886949684,20.3326007831899,21.5638374852287,20.7244713487259,21.8268282233016,20.3863751540964,20.3794574431591,20.8687257199027,20.8166653292278,21.5357404918379,20.4667803331862,20.8510367932477,20.6722132818951,20.7879312156686,20.7700159972813,20.8435072651301,20.8763105126159,20.750105004793,21.3248543007697,20.5844225622066,20.5759484865126]
["Com_33_neg","Citric acid",31.6745187708879,31.4744256930006,31.3704827121486,31.5334564243425,31.2416442520925,31.3905664192218,31.9343012863936,31.5653483056257,30.8072515974768,31.4622172071427,32.0774000097971,31.3986584043673,31.8421279984256,30.9117240800851,31.0650597907713,30.8791678469653,31.2654762555375,31.2555625511454,31.6769508133835,31.7566305025996,31.2267654053573,31.7284993885604,31.9339655752043,31.7336633579156,31.9359815442702,31.6344277332119,31.5831094516986,31.4126807149527,31.6671498482164,30.6866807754474,31.9257995405749,31.8874675113038,31.5290136512556,31.2015409646475,31.448401252397,31.7897870839374,31.1831220696835,30.8968858328414,32.0349941875488,31.8035456928232,31.3403756925639,31.5202397351005,31.469449961596,31.6158430923124,31.4531143406658,32.1102840668755,31.2305865888664,31.6541730477928,31.4219271699809,29.7368981684584,31.2608194578746,31.8850436038822,31.2863563171679,31.4316457906479,31.9930210245399,31.5174177525215,31.4774802452599,32.2279011918294,31.0448238054818,31.3016314269702,31.7966786465078,28.9058285576116,31.7006826260789,31.8848106966701,31.6795454703079,31.7898301052139,31.8737786716516,31.5477495966051,31.5205005502149,31.6026730428361,31.8140887471101,31.1962490368639]
["Com_3300_pos","Palmitoyl ethanolamide",22.9178224375998,23.0835185527969,22.9219306041726,21.1956880891954,22.1548201531652,23.3716906720701,26.8742648990806,21.773571698813,22.2865561262776,22.939256010633,24.1291566263707,23.1151900587805,22.0198231150895,22.5051594748305,22.4767863881513,21.4378724941932,22.9478828089748,21.744342202161,22.1135592019811,21.3829017078809,23.3435637728197,21.8701857018313,23.0735090193023,23.688615019346,22.0704831756077,22.8218844206553,23.7632703381395,22.3606617116287,22.3334435034049,23.5940242226886,21.943399620455,22.6987069250486,22.6484547663487,23.3894386041592,23.7443024758367,20.9184090946724,21.5938663447217,22.9350585130096,22.9231104766237,21.4753633279104,22.1742286386276,23.1451798321644,21.5760087827853,22.6869035267337,22.4549356093836,22.9504897161689,22.2689518890011,21.9462462286287,22.4833372944745,22.5242421774632,22.8342846899802,22.0804404671426,22.378250198111,22.4918050152331,22.8118658721795,22.5391132544111,21.9499395750196,22.2958807260429,21.8717811706524,21.7526636231474,22.7299706539324,23.2051090622125,22.4601367242637,22.4621967759918,21.7989913480292,21.6284042779093,21.5898731714074,23.5298934126884,22.1024774190161,22.2258405945085,21.7314659649496,26.0780313223378]
["Com_33296_pos","IDP",19.9105289082315,20.3362749463182,19.7714057166184,19.5369717265204,19.1239838875413,19.7325803723703,19.7462438122732,19.8485661431877,19.3514478518365,20.5236269689394,19.557879164134,19.7249099649951,19.7824818660706,19.5412935781517,19.7651452219521,20.3968160227455,20.1000245994672,19.3763133458327,19.7084148994851,19.0450597835938,19.5968137285565,19.8819500021307,19.633231640313,20.1847939074796,19.4743253155358,20.1414750104151,19.5163274487025,19.5851882147413,19.915354194731,19.8539900602937,19.7860167255464,19.9821338282331,20.1221492393103,19.8090099611259,19.6857220226133,19.6585354025564,19.7486151310868,20.0951481804307,19.7643227950557,20.7677220922417,18.7909262774962,20.2079361245076,20.0029813337256,20.0930057432841,19.5655484208308,19.7855804007743,19.5146259151473,19.6643736800075,19.6539049648826,20.109867504038,20.4587591921551,20.0676815005357,20.0360501945895,19.8845383908958,19.6307375466031,20.0402567116027,19.6175365517635,20.6537220853204,18.9836963130588,19.5437018716273,20.2095436740345,19.9434769202052,19.1873309680923,19.53405632758,20.2582173906864,19.5946461057454,19.3926975674321,19.4904543652464,19.9632058978308,19.4478718835361,19.6872722315728,18.8358440661306]
["Com_33579_pos","Bitertanol",16.9776034906069,17.2852407709317,17.2635575555733,17.0121270045802,16.9954318537792,17.1412194630335,17.136585276003,17.1734597446997,17.2278309319344,16.9643467571605,17.4952509560996,16.9162683049834,16.8751128156994,17.2129122314604,16.9866307574098,16.9684518892394,17.2225372961782,17.1309723998819,16.9143063015278,17.1109996988285,16.875306609957,16.9622137385353,19.348534865163,17.1370768216033,18.5705148970628,18.7709110610758,18.5556648360881,18.9084433862488,17.2706492553286,17.1980937811094,17.2080779480146,17.1362943906719,17.2472713879377,17.2421780997134,17.2035071244845,17.1086384042777,17.0494266685386,17.1716516121656,17.0748190599518,17.1219160380005,17.0971732372754,17.0840154058317,16.9010937274032,16.8847407027194,16.8617192117586,17.0280157469924,17.2035882390414,17.3880477564047,18.8294258710934,17.0145475149538,17.118339518967,16.741473795103,16.9212352614853,16.9693573973168,17.0261489571541,16.9553608548987,18.2785880515089,17.0640597666,20.6343230266545,17.3111594387318,17.2834604949792,17.4657825553354,17.0285320865593,18.2088264954941,17.1783944866487,17.2835510804488,18.4360072183971,18.6103550457156,19.3455288004758,17.2788998861591,17.1312192788017,19.0098072973158]
["Com_3361_pos","Corticosterone",23.2862846690182,23.3251332452405,22.1899721727164,24.7388702729869,25.4428061891203,25.0747674653737,24.1335353551155,23.3168383124795,23.8601714805704,23.8358116452484,23.9786818326186,23.989368286642,23.2539283448678,21.8826897711729,24.1006155768099,23.4470464696684,23.7307606649389,24.8240481346499,23.1847511389964,24.8074842668678,23.3469895919107,23.8743535356291,24.001588020084,23.0656229510087,22.5020455463996,22.4041976633904,22.4781981269477,24.8809828669821,24.4233413662192,23.1347862449527,23.9399852159117,22.5798072376132,23.9990153333862,21.5943003155446,23.6726140438323,23.9199797688077,24.0241627274421,23.6486239491106,24.0688008015543,24.5002363884716,23.8766858900871,24.4173179193573,24.2248073236011,23.9131023709527,23.3760102610646,23.9700265817622,23.9807066553396,23.9469796349047,23.0777014719252,23.8468702077477,22.9490459606358,23.0021473147612,23.9333667189131,24.2184420638609,24.1701199539176,23.58915111137,23.9764206078491,23.7608605689483,22.9667393383175,23.4063472362978,22.3383333713857,23.3445205867585,24.5998417035862,23.8986038016527,24.5469097311305,26.7017651958444,23.3721000807128,24.0885456939988,23.4391513961962,24.2709577630974,22.1819313429,22.8995629413278]
["Com_33814_pos","Allolithocholic acid",19.2645694079966,19.3374747806572,19.3436404718348,19.4642294495006,19.2408569284437,19.292782111332,19.4986761813728,19.4155594295069,20.1146448509868,19.0850845725288,20.2299703532501,19.8805750843444,20.1890706016568,19.5675476391792,20.4570343727684,20.0737075690632,21.0169538895048,20.1580038354922,19.2711820726947,20.1502276690964,19.7548439442269,19.8209545053259,19.4476559691252,19.650774440045,19.4057057412902,20.3920416329514,20.0701743171774,19.9952580752403,19.6310437014475,20.3793523173294,20.5448461554195,19.371087033365,19.4527713952629,19.49385708792,19.3264171538669,19.5070199847947,19.3692603032189,19.421379841839,19.4266121853197,19.4441530390564,20.371112146638,19.5868426410822,20.1536887783031,19.4793720184649,19.7502670372828,19.5012430080055,19.5756100841562,19.9855214280177,19.8531625008517,19.7753496201744,20.7013976835414,20.4534945012355,20.0666057751603,20.2692977910635,19.9097903844887,19.7612120123714,19.7604750544043,19.7757868500302,19.393278474957,19.9212716457852,20.4442887302143,19.5614034011652,19.5000144242681,19.7406971925066,20.0643434407863,19.7984433172,19.7004172747492,19.7980357854008,19.5578187464362,20.2780446882139,19.4505548702634,19.4190238826962]
["Com_3383_pos","Ursodeoxycholic acid",25.2585175786814,24.8989499808183,24.4064968179465,25.0932517670241,25.0153506175729,26.0762221708508,23.90260723376,24.9022508147789,25.2509194107922,24.1338328696389,25.7541524804801,25.5790321275909,25.8072479173634,25.7211356622615,25.6918187891602,25.9568162852605,25.6864872566069,24.011775712355,23.4393844065207,25.8845013669085,24.7191348065726,26.0514157095555,26.6838211517307,23.5035737231016,23.3465362905191,25.5318120651995,25.5891232578037,24.7607571229944,26.1877351349769,25.5546648276603,24.155497969156,24.579234867042,25.1406085634943,24.4914649681018,24.6468633344151,24.9534356718595,24.9285923071327,25.6374465874498,23.7214662442106,25.3006520479192,25.4469630269137,24.315827902685,25.1430849807361,25.1006874493313,26.2386877182027,24.0256274445588,25.5498960319318,24.2375483912124,23.4397600755328,25.4562913552985,25.8431331877275,25.591129297853,23.4602912219677,23.9522242559218,25.9158401741777,24.8604283898677,25.5131563852222,25.9998350293241,23.1165894223146,23.5322176299124,25.4044454861549,25.3864695004489,25.3200007612954,25.0938041740873,25.7320002474011,25.1932603662112,25.7342500887268,24.1391016063658,24.0645479557554,25.5550683532902,24.9952544781097,24.851283146527]
["Com_3392_neg","Docosatrienoic Acid",23.0560148843356,23.6035393205904,23.5586977052723,23.075863478709,24.277751739864,23.736434680637,24.2160085537778,24.217932144649,23.4427030866142,23.9899338403455,24.9365730862989,23.6093911337732,24.1137042811886,22.6339003393305,23.6321002519039,23.5886592295524,23.6409246266959,23.6622117899122,24.7459896899347,23.6870029116945,23.8972964414298,24.294612056928,23.9784732597898,24.3052193528712,24.1648140516166,22.3933001987147,24.134226767571,24.4209945445661,23.8544523988463,22.8445893273862,23.9513659573115,23.3710831669225,23.8730396500256,23.4280155702165,23.6384116306817,23.3545964092139,23.9988441731535,23.8435406404018,24.4641929688744,24.1814436307195,23.5179983980527,23.8018051058009,24.0232036880408,23.031747751958,23.9777270440416,24.5433992035169,23.5532660439726,23.082057077525,22.5273371035591,23.3394408106187,23.727722059389,24.1337598421025,24.3938632909247,23.6309318996449,24.1037533527405,24.2079691548265,23.6099226470072,23.3483543428965,25.1431190178311,23.5894191514847,23.4996810905466,23.1553330399404,24.208309417606,23.4998827019229,22.8347956361321,24.0647617470394,23.5813250595912,23.3858438602476,24.2306769501942,22.7211451884261,22.8759300963055,23.8405981954591]
["Com_33974_pos","Sulfoacetic acid",16.9794999608503,16.858543632903,17.1437024793778,16.9837603305561,16.9299585307629,16.8985949742834,17.0072950692492,16.9052199357441,16.9200871318171,16.951440113953,16.8741095064336,17.0529997482752,17.2959546949125,17.1599348296479,16.9562327870712,16.995140048095,16.9900783383267,16.9331518786042,16.8450006068994,16.796956734226,16.8512561083774,17.0338440978883,16.9149233151565,17.7035600816174,18.1685250669465,17.1594609933056,17.0845511959378,17.2134018482915,17.0463206588964,18.7547112741955,17.0253998190475,17.0349934616585,16.9500560203257,16.9324769699397,17.0860560448482,17.0220165793754,17.1171925956702,16.8289689864457,16.9291260352943,16.7674498906779,16.8543744926322,17.0173316233786,16.8488376087165,16.8977719595298,16.9688120598817,16.8916052844361,17.3553853798136,17.9019398500793,17.2511792798582,17.0637223492833,17.1454819207812,16.7245411285488,16.8575416765276,17.0136978389894,16.8985075305298,16.9400686279313,17.2983990397474,16.9065523585641,17.7066824465326,18.2850815388693,17.0732110864465,17.0313125280732,17.9548879816825,17.2889646317155,17.2879859733436,18.719274972778,17.2643799107228,17.0701373172951,20.8207163406263,17.1561139503513,17.5537150316264,17.1580626139087]
["Com_34_pos","PC (18:1/18:2)",32.00485772675,32.1090210543918,32.7598301050787,32.5903941382876,33.7002496924969,32.7027176654302,32.6340589893018,32.8990619358578,32.6830447611535,33.3706480378306,32.7479713573297,32.6306818741037,32.4553011536729,30.5574834382694,33.6997146881311,32.5139209717188,32.2356659463253,32.1536515480977,33.0761006402813,33.459695680426,33.0057993521089,33.0429263389624,33.6263510089552,33.7787200181417,33.5174314326251,31.4761022856296,32.7278386513733,32.4386064941754,31.7919717093286,32.0434046623051,32.7238789567811,32.3836466009246,32.2400952178317,32.1982928760589,32.8379664083243,32.894305184556,32.0606714020509,32.3403345635678,32.5867692098336,32.7798824105258,32.1382472590922,32.2239230250783,34.227929488721,32.2452704287623,32.4540607228037,33.4206474936565,29.021562795128,33.360062949873,33.4830014153438,31.3719338349262,32.1906518924095,33.4070422812956,33.8339379113225,33.1553374870363,33.3516279474741,33.5206529686191,33.4239510712756,33.5295885796276,33.8454450510754,31.3411677280824,31.8232914293927,32.1893070824896,33.3375098506784,32.0778606248886,34.0500240222502,32.9755051234946,31.8450891429435,30.7244685221721,32.1101135316237,32.7995289138877,32.0003438994534,32.3281204452774]
["Com_342_pos","Creatine",29.5482321961543,29.8159158553773,30.4808677344239,29.6846880971408,29.9920390447351,29.8842626183561,29.3775066304357,28.8307313335207,29.3390423941344,28.1260927322467,30.4268705313819,29.404738919282,29.9332820253951,30.1727037799205,29.7990222923872,30.8823000540529,30.0108863828722,29.4995959928937,28.973742171751,28.8904890798662,29.7090720371358,29.8182975565541,29.4529252098891,29.6521280352969,29.6155582591358,29.1363831402434,29.4469609609771,30.0597798261862,30.3392743013818,29.1668127700747,29.5617496674762,30.0809704840137,29.6703521314822,29.2356023636498,29.4728179519868,29.1207298647034,30.0932519062256,29.852184929841,28.6603572605669,29.7216331354681,29.5251371360548,28.7910221419585,30.2852082137981,30.1132630881336,29.2608961951901,29.6393598022015,29.6788681598347,28.6260404192062,29.466371935776,29.6452673435037,31.1360899556305,29.5467929992478,29.7935333324441,29.9049795189629,29.1562762243843,29.4559081557757,29.5218753529035,29.7231564129198,29.8030107638378,29.8880183613888,29.5281897907878,30.1825924034374,29.3877309685573,29.7084811219357,28.6703436101257,30.2866290931258,28.7667839533455,30.2130145818758,30.0023503033216,28.2037641970879,29.9251251440956,29.899899418793]
["Com_34289_pos","2,6-Dihydroxybenzoic acid",20.2107043421563,20.0908980838846,20.0684153560552,20.6269454218155,19.9921466218514,20.2116169654257,19.7133894803828,20.0365690328436,20.0070263002555,20.4078342289537,20.2802500660078,19.7865139054884,20.0486320081329,20.5000496633679,20.4590113063647,19.9030633560384,16.9331191995648,20.3372680822729,19.9266098406996,20.0487511142578,20.128854867178,20.055432047291,20.1467064437647,20.351314450884,20.3442661671966,20.3532178171799,20.2085384661301,20.6202742642489,20.0418187287596,19.8922673568365,20.247027211967,20.1880667913136,20.3378816474649,20.0126019120174,20.1173838476356,20.3279750516392,16.7209619023279,20.2288816133105,20.1738910509227,20.025239608352,20.0669575638817,19.9993828355363,19.9586823692163,16.7564583014091,19.7717708616977,20.0573336684819,16.8800284342549,19.871011419832,20.0124870619958,20.2842418824607,19.9508665466144,19.6841354981491,20.15660320073,19.8657090325947,19.9112354212633,19.6160520942041,19.8587244846996,20.1203933472443,19.8047358364322,20.2978031086956,20.323053585723,20.0916460355887,19.9508528735866,20.0131106466838,19.768108180619,19.8380503523467,17.0367561065132,20.3307907000056,20.3258692655247,19.5674101843055,20.0446296422346,20.0007830446041]
["Com_346_neg","Acetaminophen glucuronide",18.5856042592208,18.5335411152667,29.0082790558004,18.4970342632688,18.304466798337,18.2942719550737,18.4978672082966,24.2089094253259,18.5453925829607,18.3496184134153,18.5628652749532,18.5065940358338,18.5325664180036,18.5211097422107,18.4442059755374,18.6321663513061,18.4916331534956,18.6405700045633,18.459713576789,18.443119060592,18.6541312763049,18.4263733856438,18.2823227073106,18.5654158229744,18.6162271567751,18.4952308996824,18.4487007695104,18.4461375287281,18.433964289148,18.6214377220132,18.4399550436316,18.5196611399319,18.6101503726872,18.5862872062528,18.5129809887441,18.5251919206106,18.4787730043426,18.5660554764194,18.3693798679585,18.3180838860671,18.4531260312676,18.4265260552804,18.5252715030168,18.666168429536,27.7808825178415,18.4698483679841,18.6420949475981,18.6806473177835,18.7030266036879,18.6073091912044,18.9049489798852,19.587461629656,18.4404613884914,18.3990467617314,18.4788908880083,18.1583326835815,18.3485402019002,18.3009856133767,18.5965723278802,18.5698697334149,18.5942038932393,18.6395792688958,18.5056115400679,18.5281067979898,18.461762592366,18.3918298471412,18.3600820215662,18.5793564468773,18.4877348131963,28.3447678044652,18.1531032284528,18.5201050897811]
["Com_3470_pos","2-Arachidonoyl glycerol",26.1682384991453,25.8816979501998,25.289059859483,26.7471781682908,26.0085369373398,26.1698055589421,25.8197660736259,25.3738495857285,26.2614169349204,25.7180962612171,26.2997420279909,25.5884057263177,25.8973330499178,26.1996269802008,26.1955075490917,26.4101822667543,25.4688306397943,25.6491573851756,26.5018218860037,25.3214011501087,26.2831524254797,25.6989329509378,25.6171161453802,25.1733570398851,26.0129708961435,26.1865106186701,25.4448564257622,25.6636685206745,26.4182563973584,25.5790218308496,25.5470046111038,25.9733597529978,26.0243100605643,25.9012313045908,26.1933972389405,26.146843645045,26.3862807108796,26.0578669607755,26.2678228605216,25.9051918572272,25.5986933908047,25.4365805961389,25.7852306849231,26.0557633429692,25.9613133884413,26.2810972649523,26.3332711550362,25.3139762505505,25.2780136319401,26.1182895808741,26.1487208547099,26.6726568484637,25.6548510761986,26.3349194440002,25.4299462234281,26.0060426131568,26.0280666605898,25.178483759877,25.0918629181345,26.12945031806,26.0202897649615,25.2487137486719,25.2877788842855,26.0347330777557,25.6511497258308,24.1651939746742,25.8321817161795,26.2929221874612,25.9301573613629,26.3046507843492,25.891716729954,26.0734952185123]
["Com_348_neg","10-Hydroxydecanoic acid",24.4600481560026,25.0781690214256,26.6062440413678,24.745333834126,24.2305056338499,24.2722125740376,27.3098784976894,24.8236952595762,24.8520782099246,24.8938883095204,25.3045617479494,24.4898831440918,24.4030731718106,25.4652374045277,24.3846028009573,25.7371444425431,24.8667495718932,24.9224275671634,25.3224696494943,25.7851925177585,24.9694976250549,25.0332634159175,25.4148398352144,24.8740528739311,25.1390954222219,26.7299356462441,24.5631888820863,25.0195873155818,25.0172799119086,27.1348031688353,24.9311737114265,28.0766201534296,25.1660059926546,24.8840474892164,25.2429555030565,25.1459890063114,24.9890630687479,24.5502513157248,28.2399839474135,24.8282212190146,25.4253918555116,25.6382297522327,25.1881544637334,25.4345963992418,25.7319219251243,27.8989296672925,25.6170704558509,26.9213834499846,25.2119564001563,24.3178142554974,25.3340166455885,26.1145772669623,24.8985411760971,25.4763645723333,25.2870756058268,25.1637755924092,25.2347557802568,25.348317673573,24.9129530185871,24.9810938666105,27.1379826845751,24.7217308641234,27.0292570087898,24.956425169925,25.4478501214991,24.2183850715443,25.2107218824508,24.5615845974703,24.5453877489944,25.7844138976514,26.8385483760312,24.9906651238255]
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["Com_3531_neg","Melatonin",21.9768165117898,22.4603909027948,20.2514221198492,21.888637021536,22.2456273788343,22.6235895016174,21.9650311848293,22.1129741509192,21.869353856662,22.6648916760116,22.4644722722319,22.465154510614,21.8436192001156,22.5235254976672,22.2075406352345,23.9040235496087,21.3374523242737,22.203969812036,22.3802899857182,23.1648791569846,22.7470073951401,22.1902236569163,21.6872179278882,22.8377730464804,23.2144218623436,22.4992853557902,21.2779284062435,22.5841001320695,22.9052716037584,20.8660126244759,22.4712706265046,22.2016178565249,21.5673076937203,22.0907967015447,21.829110444838,21.5289040114375,23.3607389363891,21.9032157986276,21.3163917777894,22.2649943714833,21.8513426921665,22.6947883167682,22.1482238969474,22.2346179827944,22.6556116732893,20.7335103163601,23.3996101093201,22.113680316017,21.6620825754549,22.756023092301,23.5261743812661,21.1078438624726,22.015856423969,21.4327574646184,23.7833730111646,23.2037161100528,22.0435881092081,21.5891079472734,22.1946270583462,22.987926320793,21.895924161808,21.0098980328523,24.9942205434804,22.1172155609648,22.8793204374244,23.0152264089773,21.7684613280636,21.9948911317212,21.9942726707899,22.814275657275,20.7139804801259,21.9367446118566]
["Com_3545_neg","PS (18:0/18:1)",19.6082749647866,19.6468283778119,19.2880100293526,20.0352060236566,20.7915090113759,19.7670912005511,18.8829867818563,19.1471020942699,20.1733772218799,19.6975934425454,18.6376183870203,24.9620374308912,19.4673438416623,19.4822136475084,18.5615175308183,20.4726479336405,18.5398344192955,18.554256597951,18.475073013276,17.0005524708839,18.8421303151513,18.7530445950922,19.0353364052889,20.8111584213805,18.5939583542283,19.7675637648321,18.7208328073188,18.6749571558032,19.7220675552312,19.496970944217,19.3296414654373,19.8740389378605,19.829333645903,20.4343737259013,19.3822164205258,18.0285368422974,20.1777053302034,19.0062321122902,19.0220765731689,19.2849488444041,19.0258208145625,19.4593676493791,18.2715057897992,19.6406393390416,18.2043918793996,19.1957749248638,19.7881790618206,19.9211990092266,19.8509985829677,19.3470521289866,19.7631564780305,19.4175320474449,19.8214296761656,18.375631552836,19.0407980486299,18.9304553933287,19.3946293343589,18.9140497018988,19.3358910097308,19.0652879045544,19.3080554030064,18.4265665891734,19.3598993619354,19.7143994356705,19.3905400293773,20.9600180902684,19.1506009530606,19.4503754792015,19.2153840503734,19.1240706598692,18.4309730739088,19.0200976291037]
["Com_356_pos","3-(3,4,5-trimethoxyphenyl)propanoic acid",27.5679044537746,28.5193668989327,26.9955048191571,25.0999001987259,28.3483069618965,28.3881123509367,25.5066292951144,27.3535850696004,27.7227134667411,23.5407559838561,25.668354771784,25.983593639262,27.3402555344797,25.2847327070589,23.3801114181447,25.7840944995294,30.8015959270198,27.1677308157683,24.5815580092338,28.4268069017227,23.8822746455727,23.5386010587711,27.2626221125744,23.6868061807068,25.7631904952369,27.8451938598369,25.9454197804302,27.4895443258655,25.8034727528456,26.237163998644,26.0606908392401,26.6344352966404,26.7207261060264,30.8169102988197,27.8344319117024,25.0777346282267,27.3363058527104,26.8142900881586,25.5967451288431,28.04989565765,25.4325785679973,23.3480565641648,25.6737628695387,25.7232877986591,28.3712744654233,28.2573111975438,25.9223863306572,25.7003594050349,28.709734159644,23.3400622476647,25.4462822905482,27.5549485250202,27.809013330213,26.8262141664091,27.4828383657271,24.3250730964664,23.8764571933733,27.3297348249022,24.8435486723764,26.2281552587713,26.9703649715056,24.6742741096607,25.5031355625443,27.2946498143241,24.7106869186207,24.4708133134767,25.6705956119019,24.7408720570922,25.697314225202,28.3826065325224,29.3610665385898,25.9249523962025]
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["Com_3601_neg","Nonadecanoic acid",21.9571160962953,22.6610110686364,21.1551987331594,22.1974063495658,22.2657259433147,21.0990071360661,21.0762971782322,22.3821235616627,21.7633382568336,22.6405917749719,21.9201834296024,22.4671743663082,21.8021034117351,20.0321407567185,21.3491680353795,21.2273504493324,21.5038529455575,21.2534735739812,22.3881302669391,23.8502700420851,22.5977653528229,22.8088859829976,21.6946172138135,21.5679555431402,22.8662654199175,21.0719222348482,24.889875522081,22.196155187523,23.3410256235091,20.5160409013562,20.7830359915671,21.0634629311808,21.8083249546153,21.897927547991,21.9618968546487,23.1183536354887,21.261442794169,20.5644512625093,21.6948517148472,21.7522830420405,21.8211007249694,22.2541487445357,21.18559005236,21.908713295247,21.6069144259379,22.2740788892364,20.7297848905261,21.4097668265745,21.4219880622221,21.0031327912646,21.7172059940071,23.3717297849632,22.3729844547235,21.4043265917817,22.4141578847479,22.7298995638286,21.952343515554,21.2815747735447,21.9856388742127,22.2671642537027,20.4405300159638,21.7498337733268,21.3482497584448,21.0287476038471,20.9272536499356,20.7255375654306,21.2064641345172,21.1140898700161,21.3567161586678,21.1605796795767,20.355846268907,21.5054250363531]
["Com_3649_pos","D-Raffinose",25.7215646766062,24.4431168565961,24.2447548049342,25.5873435373005,26.0118732523114,26.0654333034732,25.1089952335615,24.8192110586623,24.7279166961208,22.8194158703883,24.7422939962845,25.0532083533766,23.6048008276433,24.8689778393865,25.2784602240173,22.2444445134202,25.7580656044894,25.4248005928851,25.5116298212998,26.1763473332281,25.6306833595712,24.8226236810428,24.2541968051573,24.0023770929331,25.081518398843,23.8676664817704,25.3902977573054,25.7466734338039,25.0974446164542,25.9291975337212,24.7815937415415,25.625411578213,24.4485789832276,25.3369681736415,22.3271435117393,22.4111086330354,25.420181983206,25.1622260907055,24.9251171548257,24.3999598406741,24.2285541648175,25.5020931508689,23.2627897268668,26.6341049411883,25.4435414375949,24.7466867917369,22.7610951017927,25.0933268974111,23.7916114377761,24.967687529246,22.8624592709355,24.2803605207746,23.9985712812885,25.0286075038182,26.3774437867503,24.1362010296461,25.2704586473488,21.7117076877438,24.1796854946735,24.357200150649,24.0648229609186,24.6786299937196,24.7098852554713,24.4605785283153,24.3020732822369,24.9030660740134,25.0401128498505,25.3490975795152,24.1990184518207,23.925132715107,26.1299407261921,24.9438806978459]
["Com_3657_pos","N-Oleoyl Glycine",26.1172816110494,26.1428502059327,25.6350021002345,26.1667300850589,25.9815008061613,26.1392986058292,26.0375883543541,25.9207407632934,25.9198072721703,23.7480449739196,26.1233709196598,25.721489967216,25.8255081398843,26.3796942145273,26.0466456765098,25.7159227502253,26.1834946925567,25.9445269221041,26.2686039901992,26.6104713894746,25.616534612151,25.5779990681426,25.7478780653054,25.6561821058851,25.6872684121368,25.6967688864728,25.8674645334708,26.617515407174,26.2510439241358,26.2676384153775,26.2339855900523,25.5967027253588,25.9402807380973,25.9266342489934,25.6305463527244,25.8359717680609,26.2723098319834,25.9286921859955,26.1172503563914,25.7462852468884,25.8998771438098,26.1137659385495,26.0495026949929,26.5340058744229,26.1655704438794,25.6882512291754,26.393972351996,25.4333172699317,25.6852117686821,26.5050973549375,25.4688746998302,26.2121858354018,25.7901235259825,26.3936549494604,26.413795419469,25.331085727252,25.5790188357865,23.9582615315813,25.6647600074543,26.0438952794783,25.3764035006897,26.250237991347,25.7477441886692,26.3133877650987,25.979026645741,25.8820888393104,25.5521487899559,26.3482824658968,25.811074870699,25.7873043862613,25.9837311737885,25.7997172758796]
["Com_3670_pos","Menadione",21.5137700564447,21.4862370536058,20.2678672433901,21.5898062322111,19.9375706881228,20.4841662914491,22.8348772611636,23.8706768064078,22.569130940834,19.7972275124535,23.2194951883494,20.5806958187186,19.5213620682717,20.0727701874572,19.8936368007501,22.0840992251928,22.3594624297169,21.5095418870505,22.171995792074,23.2725232920136,20.0111582772658,25.6945550000413,22.5504524359419,20.4939466592461,19.8119579080591,24.705851961659,20.3080939438761,20.1199353233635,25.9439966878521,20.136679253779,19.9773278372673,19.93026799241,23.1215942453207,20.0896446519294,19.8190514139139,24.9515408543478,26.6201297228406,19.9564527113213,23.6620897748691,23.4270363552689,22.3893312805458,20.2826026649749,22.2028277431839,21.4515651033072,23.8029567105608,21.803266686712,20.0929491747367,23.2888648846118,22.075114524871,20.0388591735169,20.8856265917877,22.4167549946183,21.4628408497855,24.2707122196893,23.9043506520277,20.9148981155728,24.0126524741445,21.5037921092818,20.9081066810471,20.6585495529927,21.807221146767,23.2036560193105,20.6576946539904,23.6149032772328,22.8806618256937,20.6204865700338,20.4078391072802,20.5386724963691,20.2864827911265,23.8010295364997,20.7354225342349,20.1513844864611]
["Com_3696_pos","Paraxanthine",26.5064041556247,24.3990948632264,23.8709777558586,24.1053077844963,24.1399343397579,24.0135258589734,24.2179054686266,24.3349472078761,24.4559673901028,23.8755127397744,24.3180193618883,23.9018562385304,24.057454711292,23.867988241382,24.0139907586455,23.7977167996633,24.5364800217488,24.3120886470311,24.112501466186,24.2611293163649,24.0932415764093,23.9463191583622,24.2286152747056,23.8662454162793,23.7182356602191,24.0920386725896,24.0138898856494,23.9789152682759,24.6778334852122,24.003990612149,24.2601945136539,23.9057340344958,24.3976384417759,24.4490419927033,23.9733194644697,24.0784499148662,23.9924627108841,24.2178071127977,23.9930946095484,24.286613053381,24.6693446150046,24.0619115866868,24.0639288870308,24.2896351252727,24.2250853169091,24.1863063796406,23.9737994094259,23.6036161461756,23.9097103093117,24.1026789317046,24.297397847461,24.014784459521,24.3003494040271,24.0847451675478,24.0058273606494,23.9921862626729,23.6156177581772,23.889148779526,23.6472723711234,23.9664741451335,23.9409908782018,24.0607849866313,23.647639002804,23.9644657798949,23.7389975419873,23.6642394128374,23.7936106374309,24.0367355044213,23.8721438698442,23.8548662474941,23.7341007828723,24.3593870352847]
["Com_3727_neg","Vitamin B2",16.8414666160814,16.9387272142083,17.4692520634984,16.3329939462401,15.9744034930395,16.1184083813646,17.0953982292276,17.209848816935,17.9862344808954,16.0924882330765,16.1746200904714,16.219600692742,16.3820934245157,16.9281924713731,16.2771499858933,17.3217059508273,16.3162047383693,17.5533886814477,16.853939217723,16.9133532678126,16.4145672391375,16.4037411138666,17.3068659603487,16.5505418328395,16.4038665437926,16.8267909311448,16.5564860559696,16.7969769976865,16.3231097125952,25.063784187579,16.570904819539,16.8136838122771,16.5389753274197,16.4387351445773,17.9026023278928,17.8346913896898,16.2874434375705,22.6610435807159,16.9869713402718,16.130171445092,16.8559952956085,16.9268889887072,16.3990021458035,16.5794178878159,17.636598724496,17.0613694247328,16.9376239986774,17.7689245249035,17.0595571585791,16.5217309164503,17.3955478564631,16.8293862164536,17.7737922036731,17.1208406323443,16.9888948522335,16.6673428574284,16.1831028647342,18.4010708101877,16.2279676830377,16.3186858634546,18.9996372754651,16.9490590981708,16.8927870997888,16.3998064130549,17.2246711787595,16.8604371736642,17.0535832410651,16.6888388865051,23.4099628559963,17.600818408689,17.6564678644353,17.377123768622]
["Com_37299_pos","O-Phospho-L-Tyrosine",16.299374464735,16.4621236541429,16.3512628967013,16.4269670070467,16.1150187095101,16.366702023733,16.4383175912808,16.6923724541219,16.4649984258622,16.2034632394179,16.6479620787998,15.9434149858965,16.3426805117651,16.6262171109167,16.3807226855909,16.1659443094977,16.8538523428396,16.2762931856307,16.3018813178573,16.9564200246406,16.4128183972242,16.4816521273783,19.4510739158389,16.7776648799435,16.507529927264,16.6842693086971,16.6433890571343,16.5579779824313,16.6532052517402,16.6977695606562,16.5625590792773,16.5971448230607,16.372599102792,16.5351833772707,16.4446412907567,16.3851927764377,16.4084739451747,16.5661809995322,16.4559172835292,16.420675588367,16.4746298627178,16.4177532498931,16.7296587579709,16.3903629670596,16.1005450349914,16.5828064905788,16.5821895756054,16.6329034302346,16.7507529502026,17.0529334467296,16.3874509867299,16.596590229,16.2802051005395,16.4345476313158,16.4370585082208,17.2950211262752,16.7794886185817,16.3672183432,16.3108359639443,16.6017265200435,16.5696951341377,16.6504859639668,16.5675095838995,16.7106716710484,16.4638124681117,16.6333144889664,16.8227471278582,16.8734729134984,16.7746987849828,16.6686246755687,16.5090680340986,16.5448861983808]
["Com_3749_neg","Lithocholic Acid",22.7646979325573,22.323771216338,22.4044271151532,21.9798364757809,21.9468240969751,22.0933667931305,21.0577887316867,22.0516719455675,24.0831928284025,21.896378341524,22.1981303669435,22.4558333874631,22.1046239718177,22.885502388465,22.3003271287248,22.7907406088335,21.1027543327284,21.9112184439038,21.7640945673773,22.5329541377313,21.3221122586652,20.9359979425824,21.935440028432,20.7615862471167,22.6546123498101,23.1042643745756,21.7542983441051,21.7281507979136,23.2220162832018,22.6965615600682,23.6762531971338,21.5760586743531,23.1493435177697,22.0764452536192,21.3362563591584,23.6045760248249,22.3946992765636,21.9935287414739,21.129930670406,24.0727564998699,23.236956138776,22.9258882072103,23.2267497144332,23.0393434455888,22.2375079070445,20.7251690999914,23.6235170609771,21.1408440878869,22.697847590592,21.9355799398321,22.6375029197528,22.748119917631,21.8241692656699,21.6391519321884,22.5239338498246,21.3880602471914,21.1604373480913,21.9668324493499,20.8403428253819,23.4580739092775,23.4548425560397,22.2938482403963,20.8182593638775,22.8746310535703,22.2619553670666,21.9426329292422,24.7527522887742,22.5281197787945,22.0200032583256,22.8982453991492,22.3207600870223,21.6663526708973]
["Com_3749_pos","Acipimox",18.9118794874462,19.2612641952475,18.8915776364136,19.6449472859453,19.295994760622,19.3757336932368,19.3106678046583,19.3005354249578,19.5109575464459,19.0157875110385,19.4558647133661,18.7093210921724,18.9238985397725,18.9999954549729,19.5801076673471,18.9030123574841,19.9144705364848,19.2499407496151,18.8929752087674,19.6191491711216,19.0478496446149,19.2423553550269,26.4938009841076,19.3396585701003,18.9185524740361,19.7804407208776,19.0614327936993,19.4628859444836,19.2266487018536,19.8700129476846,19.411454962664,19.6760369720281,19.4108240725872,19.3103145273695,19.1795856927898,19.2966873365843,18.9132551998421,19.0112304699093,19.6208181391281,19.2588915218005,19.0293739025525,19.7986849011727,18.8241183697692,19.5096408255701,19.0656100923923,19.6476381799757,19.8747827827726,20.0683042215493,19.3380821862648,19.5515258196876,19.3990502439603,19.0918031549829,20.1167322767819,19.4476500059358,20.0998668521079,19.2997972556922,19.829340857744,18.8683606966897,19.4220310645443,19.3303176640841,19.2103373273554,19.7351022772307,19.3349026026216,19.8891264584547,19.9588043948259,19.3379536489961,20.1278829633894,20.0863578042621,19.9237334329442,19.3958543148291,19.3950862157529,20.0725678365488]
["Com_375_pos","p-Mentha-1,3,8-triene",21.9751081307441,22.0200343368007,30.6994974962747,22.0060586490559,21.9516906442436,22.0517069889593,22.1083696112019,22.3883514783636,22.0686944769236,22.1154024575351,22.4314508969254,22.2356799736522,22.391230425029,22.2579034346972,22.3942569127893,22.3970272396525,22.5350340521888,22.3944797452774,22.0877723635434,22.3615513826398,22.2064388240703,22.3243487822518,22.3696169791749,22.4681245339293,22.3048326029446,22.310068362985,22.2777228665072,22.1438755304578,22.0881674089204,22.0054951140147,22.0706003895437,21.8588415576505,22.18115387629,22.0484404579715,22.0627769915877,22.1694726452059,22.0283616162592,22.2763963691135,22.1105966059784,22.1436482020772,22.689714177045,22.3573776897884,22.470309135574,22.1666202264066,22.3425363231424,22.2463607011703,22.568374102168,22.1443758317658,22.0666757325138,22.2244278704533,22.5456139336441,22.244116173547,22.4177296756001,22.4690550640656,22.225043008587,22.1885490599403,22.4190903754004,22.1069130539844,22.079943271742,22.513417140196,22.2889622350325,22.1950871558317,21.8766464746988,22.0397752770478,21.9955604858087,21.858584641886,21.9447230464918,22.2868841101158,22.1611481148733,21.9198780328017,21.779299308557,22.4062137815738]
["Com_37604_pos","Deoxyguanosine",18.1174229708336,18.2303454873742,18.5975120078331,18.6330564822029,17.8765877372455,18.1312166030015,18.8719313671443,18.2302982596978,18.3754024150733,18.0510785530307,17.9453345270087,17.7112869209318,17.3311605512206,18.6191035872737,17.7617135271569,17.2477378024414,17.6377949697331,17.6136539306829,18.491711412994,18.2171885495121,18.1883806942908,18.3711915596599,18.1837316556515,18.4806136077974,17.5447484718126,18.4659970841325,18.755875940914,18.9104219493255,18.4943553488109,18.5197892374027,18.2257507821372,19.0569843298496,17.9343150417154,17.9628541696915,18.0116155254193,17.6188747752238,19.3168089863265,18.2357206220786,18.361757218862,18.1888313896253,18.8627290251877,18.0027042100703,17.9467181868861,18.5070905201843,18.6339556386422,17.5858444465056,17.8221866552784,17.8491934510534,18.0201302086063,18.4646830588314,17.6593264607801,18.5540913129362,18.3059293633109,18.0898390474158,18.4609364931504,17.2406468467688,18.7004137684033,17.6424813897438,17.7557910345063,17.4916384614748,18.7543938015842,18.5540424853858,17.7290145766435,18.2295634403002,18.0823914635618,18.2951635732982,17.8408400329001,17.9695520535687,18.0210008769879,17.7263149108428,17.800393587824,18.1956765509807]
["Com_3788_pos","5-Hydroxytryptophol",25.0401154006653,24.2165570475298,25.3486462893483,25.3171025940105,21.0885568355693,21.7552376120748,25.7396504236777,25.4628847620882,25.7974547190306,23.4338750249202,22.1682624636809,21.71049387479,21.2813503162998,22.2886262743111,23.9908008180214,24.6076859561389,25.3890551310698,25.5501984400483,24.2084624655836,25.2654825267459,21.8036682439208,21.0717635882861,25.1128069449332,24.8193579143828,22.7813833411208,25.5449716342535,23.5007636961621,25.8125903074145,25.1301847940798,25.7802270776,24.2476059497074,24.521347552616,25.6612348283211,25.5823202664588,24.0935329615451,25.0116143213502,25.2192764980718,24.1809443847905,26.119564376998,24.7836329826293,23.2095173969373,25.112673476584,25.6097977725947,24.8914563907103,26.1726430089752,26.2533666179672,22.4307658991604,24.8881521307552,22.1846987825025,24.6164200279741,25.6653007158551,24.5792080763889,25.3920764552897,26.6084184705493,26.2824948410562,22.5383477567393,23.9893533372801,25.4510501374687,25.8072244719875,24.4688875901194,25.8266597010782,25.0618783883241,21.2827270042012,26.5234756637984,25.5712498910785,22.6931020255288,22.083049018233,22.4733381961637,25.0036675697373,25.8138842237657,24.9563935793834,24.7006312925066]
["Com_3822_pos","PC (18:2/20:4)",24.6173588849329,24.932513931242,24.5370205669469,24.5131646736107,23.7342936135102,25.144735381175,24.767511539931,24.7331292394016,24.7117580381641,24.6026327644061,24.0819958879925,24.1009635282409,24.6582205307137,24.1738738243042,24.1415065522935,24.5845407559675,23.8247173240712,23.3627822817698,24.0231393319044,24.0741242649465,24.0507889597922,24.0875809265849,23.9092384514241,24.2914004219623,23.7945246341184,23.8056756824283,24.2497516445715,24.4989120474288,25.0009342593252,24.0175376535327,24.8869975040224,24.5782158520073,24.7882967703235,25.2151592240103,24.780043835317,23.790177454837,24.3542985419635,24.4280228201823,24.7041156381855,24.5200634464543,22.4039156521848,24.2967562512815,23.5196364687822,24.2529704079822,23.7651183557365,24.2121888942375,24.4061686986108,23.9768196432913,23.7787705834377,23.585146801609,24.5356468454376,24.1989238566738,24.8114245337074,24.2243581834268,24.1791325347641,24.424697505586,23.8994648440328,24.2553090290898,23.7039341601318,24.059039266811,24.6876571098314,26.7236754453121,24.2811288679308,23.6638293156283,23.6675756954962,24.2328890731361,24.3223415259638,23.9989821056426,24.8116684741707,24.9293656598472,24.1035302341995,24.3548264136747]
["Com_38323_pos","5-Hydroxymethyluracil",17.1269435405406,15.3581514737219,16.653100268511,15.4582370824433,15.26793671153,15.3323127926966,15.3171210759619,16.482093453124,15.8071514040251,17.9937101477245,15.3496173862567,16.220759827498,16.0599767570916,16.4399362465651,16.3275883596389,16.2183845813193,16.3360106508544,16.1581715667692,15.1136360132196,15.2620390749652,16.0818233992144,15.3706440190628,15.6577813338654,15.3312158517717,15.482800123204,16.0956160213134,16.1215082752172,15.9505007893638,16.0426576360209,15.9066123070855,15.4161151803452,15.4428205454236,16.1944801642666,15.3900875997336,15.3312107199457,15.4429514655638,15.3989042152246,15.352807513401,15.3906606679998,15.2719923650653,16.4753633663281,15.936667722113,16.4962654444042,15.3452842593013,16.0855020215123,15.8738855074573,15.9316520045444,15.4977191872161,15.5398653199035,15.2799183178513,16.3797080913506,16.0794009589097,15.4830850143984,15.4848080689339,15.3079283995281,15.486375299778,16.1435824021342,15.2051433340574,15.2853649187743,15.5861350655923,15.5702455768355,15.6153649191759,15.2950800322904,15.4702855465297,15.4587296767937,15.398141738124,16.726219729561,15.5909564464595,15.6092886369888,15.3309506457302,15.3604490477237,15.5568259399443]
["Com_3850_pos","N6,N6,N6-Trimethyl-L-lysine",23.5930710488279,23.6977846425461,24.3222061860437,24.0591434170669,24.2938685102317,23.7386944020753,24.6098935144801,24.3139820036808,23.8908709892961,23.3341716834489,23.442919481652,23.969474648428,23.953478108742,23.950124275204,24.3548183116517,24.5729508443874,24.2991232069361,24.4362619583434,23.7828938733269,26.5165477589248,22.8483517065102,23.5243031717578,24.7161413199508,23.4023740565336,23.9266358285011,24.0940934903913,23.5416766034998,24.1620138164332,23.9640579416131,24.4808741843774,24.1845739579212,24.0635493563032,24.7083428420578,23.9021516828586,24.549022822961,23.9296889104414,25.291023226168,23.9736085386828,24.2737230920405,24.3283425549267,23.9563895786129,24.6157299775882,23.7638706945788,24.1551678215888,24.3170544292682,24.5408964456815,24.0928397934394,24.5949997643057,23.8578465624802,24.3705026933889,24.9207086814257,24.3540134671018,24.7144816223352,24.2428509688458,26.4432503683452,23.2754883793273,23.4800738437086,24.2997219967883,23.7473499671367,24.0993952678793,24.0982100975714,23.8891105108799,23.7775463513973,25.0505863058631,24.396145988764,23.8589078076792,23.9031558076493,24.1631307169504,23.6491824878674,24.2051940452318,24.0653768212086,23.8416989011917]
["Com_3853_neg","Glycolithocholic acid",22.5170443377173,22.0034816049785,20.9433703311701,23.2646125265727,17.6927886548889,17.8876883877894,17.9801924033257,17.7349074341839,23.8021267450406,17.8740020035651,22.5411893016706,17.7762780747482,17.8533777668253,24.6500841377438,18.3042320828788,22.3335215194735,18.7098611419455,21.5705000102407,17.9851762031729,18.0738132521354,20.6137734110419,17.7605295801048,17.6980892084707,17.9144865797635,22.254780520145,19.0495044302182,22.3291293699686,21.4127989853637,21.9875129205938,18.0793979904466,24.4108438925804,20.9509447714936,20.4520697569462,20.2839420524158,17.8083870474506,22.933305185312,18.0489054281299,17.9717196371613,19.5318019301063,22.5480950785849,18.7698915334564,17.9769733612841,22.6451889415601,24.0333976871496,17.7961929713372,17.5802696353242,24.9183964414441,18.2283436552051,19.2270448692131,18.0683410186291,21.9850585260003,24.1870256516008,19.4686523767755,21.763542134346,23.6598993170063,20.1117878058313,17.7640080349482,18.6006801726072,18.0155668823874,23.3159218269899,23.9396523125572,20.7097789400468,18.7865641978055,21.6516880464959,17.9795957600216,18.2526801106151,22.963132337031,21.1425205036381,22.0077444326628,18.0318407088825,24.4124126640579,17.9580249970536]
["Com_3876_pos","Stercobilin",19.6284979421152,20.8165950553549,23.2358224996765,21.7564059650048,21.097695509257,19.5986847127067,19.6267156747381,22.4378767788819,19.5971729549272,19.6249319241079,24.9020740495883,19.3737902498197,23.1816970608942,21.0067019859434,24.9215948260871,19.7746394808441,19.7734061247271,25.4387713621719,19.3891475337053,23.9172404497392,19.4682304295595,19.3650873743389,19.8620318978483,19.7523279929403,21.4897541388864,19.8336041069961,25.2026486852218,19.5666028202219,21.108392548649,19.94500890929,24.2057472102263,21.4343161153447,19.8399648051455,20.7675400585682,19.5524636073079,21.1016340362589,19.5697201492876,19.6387650771549,19.7328532472944,24.3599517894525,19.5739518929501,19.6785868130268,19.4621114267804,21.0283128563984,19.6216763300377,19.4850031573504,21.4844410042894,20.2671080101195,22.6745074882706,22.7155040441642,19.7671957511685,20.6069425219903,24.5247200284808,19.9917592646543,21.6291222774866,19.5339857480965,19.5001131630214,19.5342020979942,19.6898306007015,23.2230673436969,19.6587781881515,19.7127911955032,20.1052697486458,21.9931153190334,20.092408474067,26.4347341494734,20.0883943177185,22.0474874933152,20.0806002689502,19.9335960478813,19.871914493397,20.373077862081]
["Com_388_neg","Caprylic acid",20.2615412700291,19.9364192955963,20.0541054517671,19.9354388000314,19.8333407053208,19.835595496137,20.0528070023213,20.0655891215878,20.0086742677524,20.1783193941165,19.68985742366,20.0366199309588,20.0137282939497,20.1711310284266,28.3915025440387,20.0637192957276,19.9256845786159,20.0976392985313,19.9893382654429,19.5541964074671,20.4454893679746,19.7189189886342,20.1712267760458,20.0982065449493,20.1302323462685,20.006039920416,20.1802033341357,19.852127450239,19.6749007107147,20.3878451717466,19.8269751585299,19.8929318122939,20.0458680465794,20.0842424148351,20.098142778779,20.0211935876817,19.9231529129422,20.0846880557117,20.0247080865045,19.6209209431662,20.0061773855378,19.9478563202035,19.8997222271803,20.0575986969179,19.6938349292628,19.9155777322375,20.3049047027574,20.1736208348213,20.0648158590053,28.881781836428,20.3496413176274,19.9458883544253,20.255586289297,19.8809877493688,19.9699537219402,19.6448763392113,19.7708949732954,20.0300558820365,20.060458671246,20.009720233248,20.390936549542,20.0450163440513,20.1132958451278,20.0555787310667,20.1757131446466,20.1408849956393,19.5793339238248,19.8924264406836,19.823415788428,19.8605541928909,19.7489659738918,19.9157959544277]
["Com_4019_pos","Diosgenin",24.4085232209758,24.6442593372731,25.6225250587589,24.7031253142526,24.6359142468673,24.6987512515197,25.4637855381335,25.5220169746363,25.3473313052494,25.02710877885,25.3271712543711,26.0175113512028,24.3164243328131,25.3853837660412,24.6573845035831,24.6448765791678,24.7753442589549,25.526091286878,25.2815114466315,25.5197539836695,24.6372224130469,24.6345178765931,26.3618625852684,25.1902081002593,25.4403643730324,26.2039763947948,24.1936475338711,25.0363070241439,24.6698520477632,24.7048352346142,25.0526003924561,25.1066631652514,24.0642745874609,24.3964966855566,25.7952120468938,24.898830004009,24.5063112812872,24.2556132489953,25.4464218750158,23.8933691743084,25.5219905211702,25.7276327377102,25.0596164627742,25.2657597775881,25.566360878203,25.9058056169803,26.0168657208335,24.2804531938453,25.1742496371188,24.4812229132337,24.3823286918045,25.5478991670092,25.7141738209364,24.947108603255,24.8020698023375,24.8033792512839,24.5200768252483,25.5978564943356,25.4773642752979,25.333789808994,26.0978015810817,24.3090778483616,24.3332683711111,24.7301957968666,25.935185549256,25.1425584783742,25.0098442511236,24.5250349474015,24.7879813944581,25.0115546246101,25.4250952156714,24.9242895158862]
["Com_4043_neg","2-Phenylglycine",19.6127413459465,22.8751658418042,22.8901499721259,21.9130043290725,17.8814965664375,18.3906961495489,19.9172270699793,19.2801254512485,23.0965443028093,20.0540546234681,18.0203508101648,18.991038909604,18.003284354529,20.0002063369078,18.7540841219248,20.2458119648062,21.6517815509167,19.5535008587273,20.5628843811524,20.226940226924,18.8268843054714,18.7616286730968,20.5237110065283,18.5597329068656,18.9685517032029,19.2152304963804,18.7971563938056,18.7253350930587,24.3317706752868,19.2476314234514,23.3087935840379,19.1872838053377,20.6516899381879,21.7780024023026,20.1336506338133,23.1416009287092,21.1724302818449,21.2586350893012,19.2762559411248,18.4647937931249,23.4732006112256,19.7303336715233,20.9449536336797,24.8682679618224,22.4960310607671,22.8833975077296,21.886972913292,18.4759482809305,20.0542004548286,19.256258413252,19.6937706152939,18.9031462571967,20.098062975193,23.0207028581859,21.845758635397,19.2534653246107,21.0423375745741,22.8376415663488,20.1811685881532,19.484640634195,20.7068534444644,19.9575370284973,19.2841910966057,22.1904207162954,22.5624946751861,18.8669680837125,18.6586740717885,23.6921992798743,19.7055720309492,21.7466642862774,22.2743490484792,19.1568845521076]
["Com_406_pos","2-(Formylamino)Benzoic Acid",19.5336218171864,20.1432565174335,19.8144915287505,19.6969522854468,19.3703399031905,19.6220566464779,19.5634584810658,19.5654600562163,19.498611736939,19.6936835869152,19.8831493337062,19.4634530343901,19.1875221906108,19.8677292899601,19.770509541691,20.7032112341549,19.6108785930016,19.7347893620591,19.3283191898801,19.4797387710719,19.2782988551805,19.3423794757209,20.8171640253915,19.6701125283046,19.3478636062799,30.7775647402395,20.3402735358307,19.6919026794603,20.1717176934418,20.3443652384108,30.6149852769929,19.3232507424054,19.7390937069889,19.4563410831134,19.4008027825268,20.0640558943491,19.4531250915835,19.581826854903,20.1441594086842,19.5136867414615,19.3121405065997,19.4853209987275,19.3515271505875,19.9236155441289,19.5075218221676,19.6412863812434,19.6929800745964,21.8856283924426,21.0754554614061,19.3550844188367,19.628608193545,19.5479768060638,19.693318199994,19.4579422523549,19.9447559222792,19.9278798027109,19.4675745386279,19.9699208882061,19.4390701132056,20.1682256624021,20.7329131584049,19.4963173039425,20.7882906437869,21.4759178214387,21.5436122251454,21.6456750003071,21.6555008279971,20.8625198783587,20.8680350370937,21.0428866596466,21.0071491252375,21.4590719872373]
["Com_4071_pos","Dulcitol",23.3407595469721,22.9959309598008,24.9721506206202,23.8750216020657,22.6726487343202,22.3249581988648,23.274258266751,24.2860888966213,23.0375395085519,22.1631572783696,22.6083062274252,21.973031649861,22.6623197668135,23.0715252271395,23.2396256502616,23.3169952342477,26.3146519465459,23.2118023132152,22.9850669430219,23.0561670478219,22.7765077450261,22.5700256098051,22.2155554735471,22.4377166578603,22.1017185620316,26.1928586057151,22.8803504732143,22.7220322215138,22.9646169178836,23.9997729822387,22.4708102655662,23.2081488144628,23.0123797889818,22.4030494050243,24.83381853217,22.9789031836125,24.0926267118486,22.6350997964254,23.9718295907087,23.3387176930092,22.8472147544305,22.9649349457982,22.8672019464386,22.4323177583646,22.5731056342537,24.1951477872088,22.4957171293983,26.0706317420488,22.783208144031,23.0048529242037,22.7347064512716,22.826512102031,22.7786487621606,24.2694888249408,23.077780312043,22.374425997323,22.5616712401858,22.4180515603032,24.4737534441144,22.7956220817813,25.2796139102121,23.7247671621222,23.6911431810022,24.4103530867988,23.6343936295795,26.3418707184751,23.00442757595,23.448218530186,22.569212481673,22.9750705563144,23.7554761375325,22.638181741995]
["Com_41_neg","LPC 18:0",32.2630144831968,31.2205974028305,31.1883447440964,31.6151986285719,31.13784411375,30.8721396003232,31.0227779717065,31.1021409125573,31.4505978810604,30.4889392107399,30.6325881750631,31.0369737683933,31.1069709856316,32.1491731361728,30.7429077682459,31.7055854907407,31.2639405092119,31.0836557038588,31.4137921797489,30.6165508102952,31.2379560362955,31.2818082691519,30.1777233978465,30.640421264991,31.0789045674615,31.4594518802011,30.872015547556,31.309110844004,31.7164514639055,31.6569001782625,31.1449443875069,31.2670200775821,31.9081395621711,31.772151817431,31.6098752204065,31.6862339916525,32.0732926302692,31.9664037366975,30.9882355498529,30.8881365719283,31.0692336405137,31.7215177463909,31.3160444378904,32.246598540341,31.1080964649466,31.057414931253,31.6342425348604,31.3022503371877,31.9152460477918,31.800590713709,31.629607074132,31.6219713664354,31.3088393608023,31.9240969944486,31.4381699254313,31.0263269105115,31.8408902319592,31.1604525012225,30.0419442922309,31.7953394080306,31.333778465921,31.3466619841039,30.3508394671423,31.9043686827336,31.8785876359788,29.9238579559538,31.3174173058106,32.1792480670968,31.1095769935232,31.6347760319157,31.3995961412377,31.4762927970521]
["Com_412_pos","Methionine",29.743239561485,29.8400114795289,29.284972341736,29.8774550040493,30.3398606328596,29.9900270718658,30.0915387336333,29.5448964234903,29.5929705026542,28.8528275263227,29.9111962665264,29.7604632330168,29.7887041224397,30.381320842861,29.6983988691614,29.8282188998617,29.6934648044683,29.8297571879024,29.8223297611424,30.0520791900551,30.1020658389952,29.430742884797,29.6704325937316,29.2751510337661,30.1431961832794,29.7019487658201,29.2478430801638,30.2942496020302,30.1347470830028,29.3021504620134,29.7137673976015,29.3104689140053,29.7224933401388,29.9503462878942,29.9211884497776,29.5684340213591,29.465647955072,29.8174661214573,30.1569926063889,29.7356866192652,29.8690469027697,29.758428972648,29.7067331599903,29.9256769167395,30.1186015699592,29.5327533184871,29.8670347700519,29.9116409086655,29.9246607885293,29.9300691317414,29.9066821791446,29.7995409786201,29.7663793486828,29.949699587547,29.9749483703279,29.8543897698422,29.4305696781628,29.5471357655778,29.0740761349239,30.0838759545155,29.6948498855188,30.104468729446,29.6515769609593,30.0046852262254,29.7938800647701,30.4821462205393,30.5806237463767,30.0242295907879,29.3434619625642,30.0241444160305,30.2815924406351,29.7814950780018]
["Com_4145_pos","Licochalcone A",25.0776546010636,24.4088401355989,25.0674881492849,25.4336075228873,25.1870676686762,24.4768676685431,24.3442481236764,24.6263501235297,24.6590182806319,25.1566976229628,24.7758368835812,24.9294853336624,25.0002349001477,25.1706687653619,25.0147976143485,25.362584575634,24.1152121725727,24.2933844800583,25.0952478670995,24.975773057565,25.1915960455952,25.0445025143877,25.567742186849,25.7646466482962,25.5944698046891,24.840844339823,24.6626489663226,24.9952654867125,25.0252036843307,25.0707120892977,25.1208980043858,25.5522310969388,24.9731901497367,25.0129770951541,24.8947522514032,24.918137196179,25.2541904116975,24.905910649692,24.1472873341026,23.8411955276793,24.6408722780334,25.1184970914072,25.4291648694635,25.3603784801975,24.2447749039342,25.1250469526431,24.5021595144252,25.9458187258635,26.0024939052551,24.2761369360311,24.7877171964426,25.1902388748525,25.6767729853617,25.1546458038641,25.0870223750092,25.2742982395034,25.4148888726006,25.5394352969133,25.7878539145937,25.2567826533834,24.7315001604258,25.6883034758333,25.8244979568985,25.7048973414339,26.015820067574,26.3099818551672,25.6831595793058,24.4778472993996,24.9124916203034,25.5914720310108,25.2629315787586,25.4295089514305]
["Com_4171_pos","4-Ethylbenzaldehyde",25.7033822473444,25.5448074609936,25.4631893651039,25.8623679814081,25.5103914782528,25.6313700525602,25.6934607707014,25.6003096169145,26.2605952819814,25.3431276873822,25.4240727781745,25.9051503918916,25.626495315303,25.9923126365122,25.6730989857217,25.8311882654138,26.0006521384946,26.1492118625356,25.6464513690059,26.0510626427008,26.0420149575767,25.6114535161363,25.6983795740443,25.6143540752685,25.636781768521,25.7070291688893,25.4729604882603,26.0124965715446,25.5330628548673,25.8172831001322,25.9302460897545,25.6179058635577,25.5688641190201,25.7113020019512,25.7109461949887,25.6130931842511,25.672726268893,25.7910591601716,25.775747370739,25.7835937945762,25.9486714615743,25.5192158660772,25.5933191771174,26.157979693314,25.8206658016846,25.512518690307,25.9999255796827,25.6373274753892,25.5975977345921,25.6607103586835,25.8617356978992,25.4768491249596,25.3381585695536,25.9535266214146,25.678301945545,25.67896151926,25.4681535489878,25.6543714641937,25.3661603805435,25.9606044992872,25.7489760280273,26.0378857676083,26.1589577326142,25.7853645782427,25.7983428986705,26.2916967550393,26.1877854150598,25.917044042565,26.2613574138513,25.644909824137,25.9977284705622,25.6887376732501]
["Com_4182_neg","Pseudouridine",23.8202173954294,23.2138929406165,23.2716978936737,23.770089229677,23.0647716028007,23.1249843859102,23.4364909478398,23.7936006978847,23.7422975976855,23.0971324060821,23.4599740599975,23.5176129368518,23.6026762661039,23.4877407758578,23.3314793627105,24.6686609017484,24.5609139631525,23.9920937925321,24.2929607074863,23.5774554794457,23.6842546461593,23.1869923487285,23.7798751061204,23.5144028266844,23.6228266896788,23.9206753519036,23.5339053541357,23.8332178374006,23.4589096976092,24.8560145856439,24.2007585329963,23.8319392656913,23.5246678632714,23.5289709857622,23.3656151572114,23.3903534730187,24.405961463473,23.4187906044613,23.4702026118763,23.8690390072096,23.3271705055332,23.5471003729141,23.5292691063623,23.8936735838081,23.8061391451361,24.2801171788101,24.0623275876319,24.4823170265399,23.7278480107963,23.7591648043062,24.6181689729288,23.4541862623215,24.2068727985315,24.063792534492,24.081169307596,23.5065909085303,23.2836211619328,23.5055436695018,24.1075801179603,23.4931983266084,24.3250622418671,24.0129132770514,23.778673771119,24.4077181477347,24.2839862682446,23.3526043538176,24.0942649030331,23.7204040890451,23.9462070250128,24.2960359268742,23.9179663272945,24.1430557028733]
["Com_4184_pos","Taurine",25.5921217184636,25.4499853927051,25.3251855005712,25.9048444720201,26.1047413802083,26.2592629019591,25.309942772105,25.2738935607626,25.4421718219887,24.2554006260478,25.2931556844081,25.5045821162856,24.2614859728052,24.5134034709395,25.1606556965396,23.8480029211579,26.3934796843066,25.3082342081032,25.6745091565873,25.8924990487468,25.0784235911153,25.8448654693116,24.8373075545279,25.4351092045186,25.4023566412599,24.5190882834073,26.0425448267768,25.7481053311553,25.7329308064751,26.2689563350675,25.1219837059476,24.8442455424556,25.1201678200024,25.7004187964322,23.5288759374326,24.1177097633585,25.4999543239794,24.9238589148779,25.9974055593835,24.1021136576957,24.0811197721704,24.9448169218974,24.5345517921444,26.3741882918915,25.1575782569634,25.4441578352947,24.6384665661262,24.1002114560279,24.2962823648013,24.8023626667357,23.7935113589478,24.4581771428786,24.8026157574855,24.6456569142541,25.5901035631614,24.3936242382588,26.0817377854503,23.1842943276814,25.4327553752448,25.0024239669971,24.2320064047101,25.4032626268972,23.6060849095557,24.2084078737998,24.6576250271038,24.5261460250343,24.8442494355463,25.484873151782,24.2806953755674,24.1995350239833,25.0018469200719,24.397400933772]
["Com_4193_pos","2-(14,15-Epoxyeicosatrienoyl) glycerol",21.964426985771,21.8430055341788,21.0118313378939,20.6985221507698,20.1526817395562,21.0901788171881,21.1870097498135,26.0602687737238,23.9560551506662,20.5467843123869,22.7932422397067,20.2811904596124,23.2242997693126,20.8183837244582,23.4141710313157,20.6612456448147,21.3724752768413,23.0992872472786,21.4676833046361,22.6922993369454,21.2889516305138,20.5413427080574,25.4375958958664,20.8898825345882,22.7431263862425,24.8578122804827,21.2135812894026,21.6699272927466,21.1664996564077,22.9059676258956,22.3564703924974,22.0578919232876,22.0680362466048,20.5681777493814,20.7774982172863,20.3426852901363,20.5230826249766,20.6584502248831,21.6452593769514,25.4458198982055,24.1704680999112,22.7054470391541,23.3057020083,22.7499279254899,22.4402797015253,22.2486740629844,20.8365023025845,20.8240503719997,21.9398802460419,20.983518285674,20.7266471765836,21.370806786517,21.8418371858794,23.9156143313761,22.0400879892897,21.171772251766,20.3399420382013,23.7668406446238,21.4391232367218,21.8776823195157,24.8619925346288,20.8886563206455,21.0762198875295,21.269660620774,22.4394989232644,21.0114820528269,21.1345124017142,21.5692127911624,22.2962909867648,22.0206160472373,20.7869217383058,20.9009465461333]
["Com_42_pos","Indole-3-acrylic acid",33.6031685285911,33.4493260979215,32.715702779913,33.4897214229006,33.0437450777941,33.3952324546519,33.5483127891396,33.256600577149,33.4317236025191,33.0412515558821,32.9857529286564,33.2065717927526,33.0444978480401,33.5784482698509,32.8934952864159,33.358312136486,33.3930164630667,33.477694903677,33.5220705263751,33.3932664522399,33.6818143530045,32.7247173657989,32.6747523532181,32.8883488420384,33.4228032713139,33.2289757667416,32.8485066648395,33.7140678815132,33.6620769064275,33.1881010191167,33.521457880356,33.0060384901884,33.3315540101732,33.2934534546034,33.2038241732325,33.4943720172014,33.3596060436093,33.7894238453189,33.976605477694,32.9441064457723,33.5562015803641,33.8753398290623,33.4142802068109,33.2111360110608,33.8258422680104,32.2634154548978,33.5853987961563,33.4079412295127,33.7231638895491,32.7843355097058,33.2064746535147,33.4467077439062,33.4891791733801,33.5293151011105,33.5487596948618,33.5668438827645,32.8988597888701,33.1746588542675,32.3092002222138,33.6311342132786,33.1819669633914,34.1921792260419,33.0108495467479,33.4727842881514,33.5513542562408,33.8162883035658,33.0964578112527,33.6441599837353,32.7267765382188,33.5199925669666,33.2613201003506,32.9352546917653]
["Com_4237_pos","2-Aminoadipic acid",25.0407206881206,25.0115516013847,24.7659637388225,25.384440008026,25.161581295516,24.7686337266679,25.076446580167,25.2265223765505,24.9982111377767,24.9418747621084,25.3006263257129,24.5943841754561,24.9247324305646,24.9532683442476,24.7885112967209,24.9234745163697,25.510316094246,25.0284294651721,26.2238018494208,24.8524725681938,24.7238983019002,25.022261698053,24.9000767902743,24.0770480454638,24.7352451264134,24.8972026849312,25.1576226464446,24.6217934696542,24.9685861475691,25.2033926176295,25.0688201658689,24.8810186315582,25.1842315878834,24.8318669922453,24.798906283966,24.9913914308122,24.8079696428107,24.7402504772314,25.1729961582226,24.891621840491,24.7045040667089,24.6292871538154,24.6956922577909,24.5854648714508,24.5913184500408,24.5993651556941,24.5356133156005,25.3193843507938,24.5456740443751,24.7135053823505,24.7021608422736,24.919420122516,25.1270894574366,24.8736935286653,24.7127213488167,25.119041748201,24.8304690041377,24.4663957533219,25.1617538606013,24.9380987869436,24.9067276738944,25.36932178665,25.162831867474,25.0805792928291,24.5989015617549,25.3621809874982,24.8095404291522,24.540792356384,24.963386827791,24.6530783576116,24.6628977932762,24.5292047084572]
["Com_4255_neg","1-Methyluric acid",19.9381411528114,19.7744979882326,21.6079599406656,19.9489377800807,18.7828753002504,19.0960083091116,20.6634380089768,22.1297491799467,23.2978099400195,18.9345364137687,19.897674058298,19.4374969836451,19.5640616840085,19.6025858829454,19.5645977708406,20.9248052874165,19.7268288911185,20.8862903628288,20.3948591179229,20.2535965206439,19.2238476410246,19.1151622736469,24.2385405841892,19.901856806078,20.7319227895676,20.6153150107445,20.7335372577304,20.2991005983268,23.4070178826442,20.24555229891,23.0013004713865,20.0396318439796,20.8859873711785,21.9930607357092,20.220022236983,20.2415948265782,20.083712210343,20.2832807317236,20.0251671961096,20.5528381787571,22.8947677230849,19.5426683511271,20.2982862000321,23.5662620226085,23.2716733902055,24.4494840302496,20.0661124263076,20.5412016829081,19.7038196330641,19.965313356669,21.113322548146,21.1871132177433,24.2221603568012,21.0607819810671,20.6359210107344,18.9072778895678,19.6011422058589,23.0636844611253,19.6744239288745,20.2359678592695,20.1155120406818,19.8846910009504,20.0568731895087,22.1893488730666,22.9803164744064,19.5016827616298,20.2525031674809,22.5397865212462,20.1292565246907,22.0686373114175,19.5597836432695,23.0322320180006]
["Com_4265_neg","L-Methionine sulfone",21.712426347096,21.5946644407009,21.6492314288825,21.5998947966758,21.2184556120468,21.405757611907,21.4587630703835,21.5465910314849,21.307605954237,21.7590865724633,21.3353275872048,21.4803764219739,24.6550318518949,21.4439966604651,21.3606357224882,21.4457334397002,21.2664831045883,21.4333630233943,21.4031800401235,21.1978604438827,21.3594874491016,21.2164120424389,21.2261452373094,21.7291011247964,21.3407783594843,21.4377594590307,21.596695409697,21.339952932927,21.4509485407895,21.268910385868,21.404183979079,21.4751579947567,21.5786531582883,21.4712137342583,21.57292448307,21.5840853193339,21.4044481069264,21.6579476149773,21.2628348898704,21.0052293729209,21.3487695227964,21.3293813431221,21.3673628312557,21.4522394760591,21.309410450193,21.1507791673779,21.2292991360684,21.3341799272199,21.5745772123932,21.6753545882121,21.5035926574071,21.3029557245604,21.4005016063906,21.3619394748191,21.5101985841253,21.2759131120583,21.2386348987908,21.6525114678685,21.3843199600502,21.584945420679,21.1580566503271,21.4608226374395,21.2499868999262,21.2465693738178,21.0912713778566,21.3479603962107,21.2394142849123,21.3463557544477,21.0694942412554,20.9400774463492,21.043291229159,21.1510276345688]
["Com_43_neg","LPC 18:1",31.7157054245423,31.1822259468076,31.2171594533106,31.3628480803189,32.0220883068708,31.3941445713652,31.1378885133167,30.8793591968796,30.9206346522591,30.6076665112398,31.1341292247953,31.0911194888144,31.3409392381062,31.8814758663545,30.6803945761076,31.8963510168965,30.8919623093605,31.2644668269256,31.8752336085787,30.8137485034419,31.5145914543354,31.2841533633634,30.5015104776607,30.7355441099533,31.4304898026268,31.4571353604099,31.1245818411435,31.2882130775153,31.3336907718554,31.6009928040725,31.279704242282,31.8004955313244,31.4409593168625,31.5682386748243,31.8668066485424,31.6902284780494,31.749340950374,31.6425181644655,31.1676687946031,31.1274384348226,30.7160522314945,31.416249061652,31.0564615172522,31.9724934836624,31.2383471399326,31.5348820793545,31.7234027805407,31.0269281474964,31.5073521148386,31.9528490264753,32.0288228257354,32.0955092391516,31.6720649068843,31.7106206977202,31.0354477542671,31.458395273827,31.6575465024878,31.3816395506313,30.2498237377437,31.5982808368824,31.3724191592625,31.3908866245388,30.6932798248381,32.0536250471725,31.9689831619558,29.5756950773305,31.8078501831592,31.7855191873095,31.4895298201296,31.551207204856,31.2489786346271,31.5239166874147]
["Com_43_pos","DL-Tryptophan",33.5747899075577,33.4233728596573,32.6862546478488,33.4632656557689,33.0191919621287,33.3699253984483,33.518032347638,33.2302741248982,33.4088382063843,33.0130243046775,32.9623979474011,33.1790392623659,33.0200933646336,33.5477515624323,32.8669921870524,33.333336770201,33.3703926361019,33.4549905647998,33.4988213940423,33.3702541882653,33.6595403267973,32.6997233272357,32.6431485613266,32.8568238314681,33.3956481319631,33.2001223691782,32.8201548146313,33.6854868085357,33.634453129891,33.1571390462203,33.4878808344533,32.9774852539546,33.3027117780474,33.2683569420707,33.1797171644779,33.4679245057171,33.3351106602322,33.7633821214162,33.9499346271405,32.9206439117484,33.5336616638038,33.8451669932229,33.3941537997412,33.1833245260922,33.8010535805987,32.237239389294,33.5550984088238,33.3702772495131,33.6880366178933,32.756781153929,33.1784894741344,33.4218916397037,33.4671201309586,33.5032359341864,33.5230851465057,33.5466751102669,32.8753801267127,33.1470575555827,32.2805449992456,33.6027207196999,33.1518825018626,34.1631837827892,32.9788359408159,33.4384618601778,33.5172603848653,33.7800937029219,33.0614774065871,33.6101086127399,32.689352134886,33.4849130617202,33.2279814427218,32.9033148525882]
["Com_4323_pos","Pantothenic acid",24.5727839128461,25.1651236755522,23.7750605121712,24.6304472695492,25.0665405649549,24.8468634607449,24.7950811914449,24.7181792514603,24.6705778298537,23.8450077326516,24.9588421775442,24.4581129843157,25.3681405500928,25.0264152864354,25.773319358757,25.2168438964676,25.6208473119461,24.8611750052907,24.6849089846994,24.8251954961657,24.8803330001906,25.0368377759694,24.5586745804609,24.5906796475777,24.2766339165305,26.1075863766274,24.4496643653253,24.4774143671387,25.2559043741649,24.3979026372139,24.7340629275076,24.4099127237284,24.4637507906092,24.8694481265474,24.8047471395013,24.7849111998404,25.3902940674514,24.7045240955218,25.0741758205843,25.3291979819186,24.5856086685155,24.4740014055577,25.3589369825293,25.0597194146595,24.744006850717,25.0651488903806,25.2183404938681,24.5545726743865,23.9599082016006,25.6959943356929,25.2479539749947,25.1039421684744,25.0449801076199,25.2954233120649,25.2401286281695,25.2429736601577,25.484439559323,24.9416059737465,24.8998330243008,24.419666826789,25.3072004268968,24.4377930392741,23.3040819014692,24.9361197579483,24.2915685116435,24.9228679930679,24.5785210983527,24.7122230376302,24.4762805248451,24.7948017326561,24.5916028340073,24.6498562585298]
["Com_4324_neg","Propylparaben",22.3906785525659,21.1955714588058,22.2603211170318,21.1905089846336,20.6587766806466,20.685880711728,21.3010819973821,21.0751716259602,23.1961575176703,22.2094367701187,20.8434523226313,20.687245142789,20.9751191163791,21.1973461292259,21.0354476994724,21.5506290144885,23.7217693786806,22.0052351909371,21.2829285463261,20.8525912581029,21.2499928935826,20.5844696546094,21.5942060429193,21.3672088024916,20.527070057667,21.2890496158104,20.3476758284476,20.5765603607529,24.53082094508,21.6997687506354,20.6206916459018,23.3790495786052,20.9754139965058,21.1201752731466,23.108033076279,21.0688779247329,21.4560183987666,22.1235730172067,21.0242164094722,20.6406376836157,21.9946356528392,21.726076614236,21.8663942096931,23.0533036343948,21.2993338869876,21.7994594479023,21.0823886184597,21.110171315481,22.1133751507811,20.9167916075552,22.8729737357146,21.1879640016871,23.0936294925317,21.0745821944415,23.2659931346524,20.6204525067676,21.5427378372993,22.3044223503463,20.852177238311,21.0263062483137,21.2790396618204,22.1897807845697,21.2156818364686,20.9863466966417,24.0622582525875,20.5559878532587,20.6880278858954,22.7559485356192,21.6366973770152,20.6923262935318,21.3565628963297,22.8537638239124]
["Com_4355_pos","16(R)-HETE",24.5566624697351,24.4228166571782,23.1701853694635,25.7030427534394,25.4731700886861,26.2261806890358,24.7696906453852,24.766894995527,22.5450830955587,23.3721455660487,25.0923969622258,23.9239024478309,24.751943253112,24.1068192311498,24.8311791725336,23.3916499966989,24.7455006464974,23.9093884223007,25.1393872100404,25.9458477067943,23.9824359893146,25.1062220370151,23.8064355735642,22.7242249507442,24.2350602951868,24.1560705717905,25.0219225884643,26.2007908436577,25.0415930682671,25.2396612778984,25.6900199154726,23.3232163808898,24.4972063003013,24.159442103528,23.3559485308638,23.5875751905034,23.4564927872457,24.1933997791141,25.3410890139469,24.3480385847431,23.6202979630773,23.2953691676497,23.8442211720823,24.0870830624773,24.7982394533414,25.0663642917017,23.8040690582049,22.9303369469959,22.6393855819462,23.1248459144989,23.1277486140014,24.4887200657372,23.2266400266014,24.5020421930125,24.8204269774579,23.9027988200429,25.5178009338387,22.5354972674708,25.1033733878429,23.9100627968223,23.9643909155491,22.7036076274305,23.4143493861108,22.7784383295316,23.4659367355307,22.9798359919863,23.6651534114114,24.7582929108038,23.7051678223555,24.2789860004946,25.2949488329237,23.1918154383811]
["Com_436_neg","2-Hydroxycaproic acid",26.5529508819837,26.196993823883,25.8579141523439,26.9614118730373,26.2716124883806,26.1669629213294,26.5319174984837,26.509819331818,26.420662213469,27.6017896905274,26.2088557540617,26.3294466436482,26.7967510170535,27.219149295213,27.7734738584853,26.5289111496467,26.2134037821662,26.5105849128658,27.101286238588,26.5382003021912,26.2397874866882,26.5898270146062,27.2568399642646,26.4120233335226,26.545491214604,25.4798527840433,25.7589129710623,26.6777175007389,26.3575521527748,26.7994204610097,26.7851904853881,27.3035189241566,26.6564706918559,26.3300722999624,26.3203163961774,26.7327510027819,25.9964528380873,26.3022387742223,26.4414310441526,26.4773375293412,26.3302063602254,26.1489529810014,25.7605954638796,26.4631442071122,26.7215960681124,25.3798493295379,27.6391644537747,28.7565311006204,26.5598579268544,27.5512626088238,26.7509310392027,26.568713922563,26.7068694965185,26.3430614854445,26.3799131455974,25.7718495926484,25.5684251499121,26.2406912040154,26.7577541216854,26.0644883695054,26.2480598755386,25.9611089943599,27.1219583187571,26.7032587555732,26.0922657352868,27.0523098498063,25.5481358474302,26.3292985769146,25.3941248514865,26.5666109799025,26.1055136196216,26.3935728740183]
["Com_4378_neg","LPA 18:2",23.8057172389223,23.0797519922002,23.7058964621064,22.7022851067568,23.9375184496466,23.6115276079906,23.2863042463481,22.4299135077154,22.8426699659226,21.9535539345576,23.0588328368962,22.981375725529,23.026177252691,24.0178451634754,22.4332039158196,23.7811967012854,22.926013689425,22.5292397779261,22.8719757849048,22.7392583352218,23.2396493312775,23.3393544025444,22.8678293547072,22.1053106163808,23.3721294343992,24.2007637764037,22.9945572098064,23.1560783683806,23.5287957444366,23.0032525244906,23.0627645165982,23.5833638368539,23.7299311537102,24.0309075167918,24.1335028498639,23.5131498543772,23.4934280963585,23.9012290485164,22.9566898285656,23.0025692407369,22.6744046550345,23.2658682238608,22.4932814367527,23.736536824832,23.4251614131234,23.1064661829563,24.1202860386523,23.319299780277,23.3767347927806,23.4185123460879,24.1498249252646,23.8978656097797,23.150118517325,23.6387426844044,22.5315291430457,23.0647350556727,23.0871993213109,23.3548756602737,21.6830599409513,23.4684976456635,24.1063863521723,23.7035118428699,22.5380547120454,23.6937671954677,23.7146483701836,21.9952074212521,23.6019738754506,24.1516119954023,22.8091156896955,23.3157751266457,24.1903707372146,23.2466104638297]
["Com_4400_neg","Levothyroxine",24.0586846335358,23.8225572049521,23.6452432933953,23.5666275927792,22.8441318561264,23.789649501948,24.1342416895729,23.8700994658491,23.7161052229589,23.8286653844046,24.5600238361277,23.940699993988,23.7674342122358,23.805247797486,23.2658125625512,23.9434918643124,23.8114728610905,23.5172077637204,24.4573476181545,24.0021982963027,24.6033076804294,23.7514042357016,23.9000260788093,23.7738354801828,24.0859611175698,23.6885680261065,23.7314128315381,23.8284362676421,23.7859391118561,24.3159624655251,24.0706789913011,24.4100075805757,24.2683210396345,23.7688356250494,23.7961887015177,23.4359554474047,23.2645946540942,23.9029515615802,23.744421127358,23.9842285323611,23.7871618466566,24.2419493705997,24.4760810979528,24.3144550874446,23.6321129634004,22.258020557208,23.9424690291657,23.744107242947,24.2287650646666,23.7458290434702,24.1382489439455,23.9696716274964,23.8010374153212,24.2183723512555,23.6679455955534,24.2984746683522,21.9484325798356,23.6039234540071,23.8572253745183,24.1076871558456,23.9905167759276,24.1035856793281,24.0060918097774,23.5158560446575,24.368643344753,24.0965637086255,23.7184112294593,23.8064407166558,23.8301477764477,24.0293948229386,23.3178709037362,24.2282331027321]
["Com_442_pos","Indole",30.1647196811478,29.9812014483282,29.2463966501735,30.1788002132541,29.610681675839,29.8921702914448,30.1151311368979,29.8081206166929,29.9803743322255,29.6275144747847,29.5780429474839,29.7695621791832,29.5748022573583,30.1504670142667,29.4829910221456,29.8689192848755,29.957786129454,30.0369677546174,30.0903131665677,29.9080356401315,30.1598770771389,29.2821261029169,29.1589708536361,29.46228598524,29.9435307577475,29.7720737918064,29.3617032838905,30.2099581103158,30.2011401016542,29.7380775038364,30.2111714784221,29.5830498933734,29.8908309063055,29.8228690992846,29.7245171011896,30.0810836235899,29.9099584986235,30.3283264446482,30.4759219155035,29.5424406393153,29.9404632382726,30.4562716828383,29.9102008391037,29.8676094003663,30.2733437636616,28.8122062255517,30.1359474812147,29.949381253881,30.2134860256579,29.3863553516504,29.8062895294313,30.0162706082518,30.0448877085065,30.1389800300173,30.1139634019716,30.0240864685827,29.4410159773994,29.7228547094116,28.8696158227319,30.1839409109756,29.7139740527287,30.7214536103782,29.514108535363,30.0240238026463,30.0234118950342,30.3561384003614,29.5618175943766,30.1796688885384,29.233196835049,30.0580874232515,29.7720910360336,29.4284730188632]
["Com_4438_neg","Prostaglandin D3",22.9623143410438,23.2492594483803,23.2395250075437,22.6258626513275,23.7527524097231,23.3422112148079,22.988144474449,23.1891115837974,22.9759620600172,22.9642917450696,23.0699557754042,22.9507073321544,22.767342512033,22.8368907793619,22.6254602317943,22.4656209872385,22.7111624369604,22.5344436863442,23.4034218729797,23.2000548476353,22.4932208812557,21.3959441873218,23.5440694421626,21.9792543731198,22.9084962699267,23.7529272187788,22.56364241232,22.5223569625735,23.0119935945156,23.2878212622852,23.0239857143281,22.4588791786518,22.4974558575764,23.2234388850272,22.9812836120226,22.6523475679335,23.367160982211,23.5168485650721,23.4197167536865,23.0327881244503,22.9268898453039,23.4982048752856,22.8562890388273,23.4852371804929,24.3931302196457,21.9763901918823,22.5888798472551,22.5826401355073,22.626621887172,21.8937288298925,22.2318991928693,22.7539861571273,22.4004010368859,23.6786476956004,23.221990984469,22.8549434000857,22.0471125348154,22.7555911612015,22.72180092768,22.2546340696018,23.2241180882318,22.7587551283906,23.5077066731158,23.3857275410195,23.4952235091061,22.8641989989435,23.4319419725002,24.1890984386353,23.0031480568872,24.0421963223408,22.4583213355622,22.3635542670835]
["Com_4454_neg","Lignoceric Acid",22.7449052724461,22.1446653637663,21.5667677534784,21.8488206677289,21.6324383391395,21.9258982352611,21.0757814998922,21.647867027775,21.7623704630406,20.1588448832888,22.1136038861858,22.2076459867264,21.7285091585876,22.0589263142063,22.3671667077892,22.654016792796,22.2327133511999,21.3455107411484,22.4946251152849,24.3846614681639,21.8206022860597,22.2825460433154,21.4067962580021,19.6322268609572,20.1004027144042,23.1550495294625,22.1487058746875,21.0046839188089,21.432826153041,22.1097640853056,20.5197882130964,20.3524732723023,22.49511307983,22.5720578509836,21.5475480179526,22.3047624978009,21.4368947969579,21.8382264802395,21.3296835094097,21.7032991099928,22.3372702516538,21.118905553766,22.1271599675473,23.3531861495158,22.9835967783966,21.9485700456955,21.3781421566853,21.0313737955516,20.9220569874566,21.4792967762151,22.2496663710855,22.4800676961342,21.836385683151,22.3587866438268,24.1464083397097,21.9872824433223,21.115889718892,21.5534299946065,19.4113827182006,19.555901240115,23.303422637075,22.1237121311126,22.3405664221383,21.5703981807108,22.1626482295075,21.8971294918075,21.9576681819194,20.9998270597037,21.5893665371041,22.1688256756361,22.1717545630124,21.1593517525173]
["Com_4483_pos","Diethyl phosphate",20.9893214759193,21.0493838719016,21.2299119711858,21.41812744002,21.0816328192997,21.0746636282102,21.2613753784552,21.205620102814,21.6575023043657,21.1178441580289,21.2159159775598,21.148920860832,21.2432944471434,21.3723360422073,21.1559671907915,21.5017100267377,21.6587968808033,21.3461882642201,21.3391456117848,21.378651678597,21.3196559969865,21.0296762429753,21.0243544865759,21.1727009364499,21.2680782568671,21.948726866955,21.2724576069455,21.3216686925622,21.0859431369642,21.1700724550419,21.1325538560349,20.9187005932164,21.2228895772132,21.2442691901147,21.1091284394829,21.0640692712196,21.0048506160607,21.0490944351118,21.5235303989592,20.8400794361638,21.175585444699,21.0548671680567,21.3895626878492,21.2447851024639,20.9931414483451,21.0421602402475,21.412160243345,21.5211191419479,21.2277348762258,21.0839860365211,21.3202810951415,21.0523479459704,21.4457295904332,21.4400775176441,21.2235905596152,21.0035159233397,21.1447580901458,20.9956926520828,21.6902668624237,21.5712575004106,21.5735459191677,26.3927006452055,21.1696783330808,21.1093795318156,21.043331110696,20.9680714388687,21.1960785835995,21.0506203703512,21.3287968183975,21.3276179297516,21.2664427983252,21.6062644879962]
["Com_4498_pos","5-Hydroxytryptophan",23.7719011883116,23.6966086856526,23.0357496160213,23.354833312025,23.2332159285124,23.176108234815,23.3817196446734,24.234226297965,23.2602457338822,22.9036772056534,23.359326364605,22.8275327318171,23.9104138751376,23.4297599953151,23.1594503723691,23.8468968540843,25.3554856985244,23.6254742696847,24.1485982692182,23.6654916199432,23.2201223069801,23.3447817616478,23.9574338206042,23.7672519550958,23.6688136621854,23.9390703632817,23.1418291959235,24.3176997980609,23.6771636304077,24.388703871689,23.8415960203527,23.1851105136626,24.0507395424048,23.4096390864886,23.8110810368053,23.698291546476,23.9372635679193,23.372849925975,24.0482707336264,26.2435449989001,23.7993873332032,23.6339281343929,23.5970096234501,23.8499505844539,24.1099692240657,24.9832901603053,24.3474456030915,24.1608588232201,23.6609732278108,23.3849262540386,23.9542239143369,24.0648694820915,24.3725979727205,24.0330375030461,24.3181792465841,22.9566203283604,24.2275684597003,23.8030832419172,23.820538296505,23.8048169660289,23.7119560741249,24.0523919182104,23.7308273977036,24.0007469362201,24.088402223469,23.5329218523092,24.1064466662651,23.8818877734692,24.0145511440829,23.6681778614647,23.9759113321969,23.8219947596345]
["Com_4584_neg","Gluconolactone",23.5851761756337,23.4482173427547,23.1084047815604,23.6566170877768,23.2825625158605,22.7714831625642,23.8038216121636,23.5557052278372,23.2434137838338,22.996624823535,23.5158852208888,23.3653244676648,23.1250856709726,23.8014016666046,23.1568669102481,23.9789280418158,23.7576477045008,23.4686602935799,23.4626772613889,23.3792749382656,23.7944003267198,23.3361824805818,23.0527798908877,23.5700201310948,23.527683536605,22.7469991410537,23.3651212270637,22.8683449433132,23.7497431215805,23.8912759511008,23.1658397970881,23.7194650518885,23.3925466466308,23.2802622995558,23.3078622773581,23.4392075485991,23.2688999600828,23.2783190612743,24.1383562595121,23.5271094198011,23.3956631634516,23.7359711019816,23.732555548983,23.4980274554205,23.2930518644599,23.2906608720203,22.7522987467416,23.994130228359,23.1844533740365,23.1481463775798,23.5246841815397,23.6065055299136,23.1368470673629,24.0336578190386,23.5367077564157,23.4613258422575,23.6631747333987,23.0849603379612,23.6949867910122,23.3804256853906,24.111044005608,23.9992629331642,24.5221802212649,23.5911032346492,22.9026135158408,24.1679892126481,23.5359400075974,23.1727750694642,22.8842806862966,23.1076907673987,23.1146901315381,23.4034747134807]
["Com_46_pos","Hypoxanthine",25.1365330205897,29.5232177973544,28.3072708823199,27.3934265219469,28.0531243708207,28.7216301303859,28.4852928268839,28.0725696464483,28.5708959070711,28.8128309629847,27.0708238237143,28.2564816340197,28.9565854452489,29.0686745463633,29.1889966378955,26.3328675801854,28.2301033955745,28.0656294727942,29.1648882654187,29.1732821328757,28.6631876215446,28.7856685312539,27.8253148319571,28.3606328520204,27.4619870386669,27.9782110727899,29.3161460074764,29.7347576897871,26.8436098593064,27.3377335427492,32.9209101823914,27.5006144094539,27.5054061315331,29.188109521446,29.2983607991224,28.6834167338805,28.5918566144746,27.8899830108163,27.8469473686112,28.3938607730932,28.7815922209605,27.5280977975221,29.7800746165202,31.4655050414568,29.0317483615101,28.1640499282068,34.0801336603526,28.9131739732621,27.8441155828519,28.8952540965023,27.9920653559076,27.9400436269389,28.859330786689,29.2061706659751,28.4748884148104,27.916158929026,28.8559842525864,28.0702269901693,28.9956963005061,28.3171831152331,28.7866120162774,28.6713403146794,27.9589705953552,27.2923633337406,28.6473809561837,28.8447068677938,27.8137084680872,29.223008311825,28.1292571524879,27.8240835979263,28.6290251259153,28.3103146591535]
["Com_4622_pos","PC (19:1/19:1)",24.7354132823457,24.8367481165485,25.1201019041023,24.960491155748,24.6430535158376,24.1976254487065,25.2749722547058,25.7661685978747,25.1904302418809,24.6030944557261,24.6857483848012,25.2124371080023,24.617813324625,24.7220677801632,24.8618071046433,24.3692958501299,25.423205274024,25.0290594938274,24.9333722798681,24.7614804675676,25.2500763934852,25.0964366647622,24.4324335018685,24.7745591341467,25.070790918228,24.8509767986651,24.8669412719028,25.0966880195866,25.0532794921242,24.9909409649972,25.4235989296032,24.8178942035409,25.0022086244128,24.8986820734326,25.5355799590996,25.3280902057234,25.0648821453213,24.6305006027489,24.7531279643394,26.1847999675745,25.2965077679137,25.0831785191713,24.2487304945391,24.6029496949696,24.5260639806191,24.2474225136958,23.6911034795099,24.6496617415246,24.8619106238323,25.5845554073646,25.1212126662033,24.0765047820044,23.8262280707321,24.6737707534431,24.6957913073742,24.2917343970322,24.2361506737964,24.2664263674635,25.1552309072205,25.7913148993579,24.6667704809743,24.6737073834332,24.6767950053536,25.046570133077,24.3915600902339,25.1208894840027,25.2450385410363,24.6890617014804,24.5283912367295,24.8266396442469,24.5173105279125,24.8485690758603]
["Com_4656_neg","13Z,16Z-Docosadienoic Acid",22.6581519224796,23.1603103609708,22.9265186270929,23.0190432168635,23.8006029044567,23.5384977160587,23.7008555694025,23.454826291647,23.0390604256622,23.5482661818791,24.0293355797929,23.2115265612471,24.0532047726441,22.1656853874021,23.1177624465646,22.5393947229598,23.0861567268996,23.1078394057638,24.1894810615694,23.3597220378097,23.4759698432951,23.5993656006775,24.0327867579859,23.7565618104343,23.3171522052098,22.2192153345898,24.2161797429033,23.9634057561644,23.2620380185838,22.8580859241658,23.6223604933703,22.7671440697888,23.3015533417613,23.0878656986687,23.204362674518,23.2334784610351,23.0860845798982,23.1482288779292,23.6018598913151,23.547623692127,22.9526212105396,23.3615515472861,23.3089910114942,22.8713516891834,23.3057733308778,23.7591714122451,23.1139652965138,22.7007099896477,22.7183505171858,22.7169516273149,23.0019546444498,23.3564301638217,23.8692153542581,22.7720673823843,23.0285093391003,23.5354462420854,23.4382764807687,23.0567119859152,24.5698041965506,22.9253820514283,23.2014814603403,22.478183855432,23.9994465585979,22.7242678069751,22.8358769774097,23.5370088532515,23.4509822157827,22.7906877012685,23.1957361359163,22.7197390664851,22.4899804377507,23.3686408931614]
["Com_4665_pos","D-Phenylalanine",22.7868931161959,22.786951219849,23.0627724048245,23.0933899011946,23.1195058599655,22.8691097616008,23.0165859089388,23.4139078577457,22.8319985002898,22.7201618373875,22.871964175119,23.3845759764268,22.9121167471789,23.4986235694051,22.9881463277658,22.9617126067301,23.3138335749878,23.2556537870675,22.9307622657873,23.2526439185481,23.4723071368478,23.0901687407183,22.8119720652915,22.6987151723116,23.1316692826991,22.9041848606536,22.7403032572303,23.3107868526577,22.9162702563262,26.2145430515621,22.9039538425096,23.2024972316065,22.8779324317152,22.71440904541,22.9669894170498,23.0364463548559,22.8390374220089,22.8149981710792,23.3521079370218,23.286074506953,23.083328824765,22.9901033260855,22.7805144824663,23.1107387932742,23.1425946300649,23.0795771054425,23.3504831606246,22.7156428149366,22.6830508210965,22.9517165804176,22.9049450365313,22.9933740363911,23.2314718593223,23.1995780252882,23.2860384517547,22.9425009351228,22.9006823968056,22.6369136853822,22.4855383300241,23.1890880007742,23.0807224449499,23.1072675445808,24.1761450107709,22.8440227464785,23.1115203890649,23.8758014065668,22.9796944494691,23.0048079999392,22.8839355866323,23.2925563374747,23.3504992906412,22.7577981562277]
["Com_4696_pos","Bisphenol A",21.3222286622823,21.9542411244196,21.7226697313562,22.4266944531749,21.8788354791278,21.0293649472928,20.7683193319977,26.314245683852,20.9920990766751,21.6605267934315,21.0727808360304,22.4798352562382,20.8378923068024,22.4217666395337,22.2591142941291,22.3466373956644,21.8179712713387,21.6418144756434,20.9429503008882,21.9149453721843,21.063112802625,20.7911138654705,21.1431464974328,20.7375491910081,21.2601211036779,21.6305126326918,21.3823887531405,21.3489536803318,21.690554069388,21.0277828659706,22.0205426616112,21.2118310044226,22.3438802894046,21.8337288768008,22.2975167672736,21.6430499881443,21.2150997183237,22.4967331233042,21.0355898094466,21.2479820550267,21.4854913148006,21.9269469478915,21.6015655031589,21.7414399005574,21.5249967479821,20.9075984232397,22.2564033712314,22.0344892892743,21.1438285705349,21.5604450435579,21.5714352019361,21.3797694776237,21.197744306288,21.1001858542361,21.6814181299798,22.3142979454209,21.0553612109011,21.4693329618449,21.510684945831,21.301555165308,21.5941358642884,22.0402650560163,24.5995515661564,20.5934805224678,21.7083496568199,20.6648647037205,22.79896014915,22.4333957591051,21.6160754167963,21.8657891837296,21.3740064174919,21.3116849444121]
["Com_47_pos","Palmitoyl sphingomyelin",32.8909203764547,32.8118162050387,32.511957553482,32.1980255102362,33.1748895862232,32.7038462845563,32.6943455415752,32.4419982921023,33.0494577897569,32.6994137148062,33.2495717132652,33.2216629739906,33.3864310531783,32.4898492322492,31.6942657194287,32.8384353739815,33.5419276335602,34.0387870458365,33.1583119326505,33.7438626891908,33.1525447877408,33.0596359337516,33.3773967733792,32.9864597736327,32.6077166807868,32.8511471370384,32.8930557582932,32.5698986452159,32.504034004139,32.4839470966152,32.9324396741872,33.1238151721146,32.873011868386,32.6437767625605,33.1058818780136,33.0822422215276,32.9117318341073,32.9039557430652,32.8180216407545,32.1021993506129,33.6028184000635,32.6186399498128,32.8371553431223,32.6558582034334,33.3008388892018,33.1157718631169,32.014207329838,32.8745332156354,32.4759744677037,33.1345186635335,31.6596044608169,31.3528187015648,33.4745121909083,33.0988542271711,32.9876887289063,33.3591458429782,33.1694600097862,33.3373885782934,32.5197983031811,33.315011353942,32.1128581869584,32.1902088694767,32.7762951294979,33.0994417827705,32.9849916532448,33.1698412386825,30.9427958233495,32.5644336391361,32.9923588747321,32.5492441405357,32.2900593219048,32.1266542558041]
["Com_470_neg","4-tert-Amylphenol",21.5234095451769,18.4758227445849,18.6815373424512,18.8626449627769,18.6981142828034,18.3278465351915,18.1955079227858,18.3499286697822,18.3819587285608,19.008005421621,18.40186225381,18.8420754630984,18.1065513330006,18.3462296049162,21.4575620938902,18.4583878628696,20.7619081045029,19.5941561960772,18.2631574076269,18.1503449251002,18.4135833551968,21.1472358342868,23.5567121848098,18.2189143424011,18.8919629677017,18.3021218774712,19.5342800456572,23.2522270420563,24.4829924816225,21.1722256789144,18.3061935725495,18.4253292516418,19.2633265057628,19.2450524467374,18.7681580110828,18.2450372772339,18.6696051581733,18.5053854536491,19.1504090473602,18.3666477018184,18.2137759320678,19.3507499953584,18.3902552473194,19.1973762661987,18.3988197273937,18.1663171425811,19.1209117019597,19.2086018324854,18.5647576830918,18.9618719334284,19.3140604303724,18.4832029259606,18.3662156399228,18.2019501128287,18.5255800730579,18.4093364333416,18.8093250303494,18.6417204593985,18.7845130123849,18.3038001335481,18.4286889968854,18.824747221253,19.5206608061807,18.233894662889,18.0104742354661,28.2194597017955,18.6371898933762,18.7750610482407,18.2710576438465,18.512962520984,18.1584699874232,18.309918592361]
["Com_4704_neg","Apigenin",17.6332582486688,17.470219970883,20.6193944429572,17.4663475699347,17.4476596255136,17.4435639157842,19.4293085240855,17.8605326587316,17.6591270895136,17.3825035293214,17.5481933575705,17.6087965114373,17.5860553760777,19.244113084856,17.5167363928726,19.971649004344,17.6462553779047,17.7581516918626,17.6717736214539,17.6810864072099,17.8695125797178,17.5621286387319,20.253745612654,17.6757349636669,18.1993960764248,21.0790646264985,17.5092429549535,17.5132073128932,17.6620562691157,18.6969982249345,21.0555461947271,21.4817608622699,17.6481982229627,17.6692471391446,17.662490890332,17.6878257240825,17.6956408319767,17.781975768629,23.4462811188779,21.3642468994033,17.5948238383962,17.5790198733121,20.6781323609072,17.9379554956919,17.6312332691733,21.0451473202909,17.7306892904816,19.6268440419693,17.7113903370727,17.7813498865401,17.9890678329015,17.4585165262685,17.7148587681865,24.3683050876481,17.7373607305354,17.4979175419641,17.4854842222409,19.0485339088601,23.7381784242381,22.672743191324,22.9450826774975,20.6210395367804,23.2964471146324,17.846336179983,17.6019606532994,20.8400332787322,17.5242950246498,20.9259590415337,19.7974619121087,20.2464323648308,20.2998440543016,17.6025537887359]
["Com_4720_pos","L-Histidine",25.6408851523684,25.7920462710246,25.4923532183458,25.708569101443,25.3847649330465,25.8170358183975,25.784122464235,25.5588300347065,25.5142253419105,25.1001391345964,25.7629314345199,25.5759730408871,25.499347512124,25.7789494345643,25.4509623453721,25.7837926843108,26.1680222822495,25.9026771496445,25.5408748264663,25.9922266621368,25.7753623252762,25.4343148010408,25.3748794064985,25.19448735843,25.4826418666621,25.7042143961676,25.4503957536778,26.0984866888668,25.6905727851168,25.0019651617679,25.5678058747446,24.8829894929882,25.7368999211822,26.0627978602626,25.8737255927111,25.7757682511786,25.3754988832237,25.6459392937466,25.9298250209928,25.3987745588401,25.3932776432984,25.9866436748679,25.7716278814247,26.0388066236155,25.950501592181,25.7051051382601,25.8363635855615,25.6021506387149,25.774067483441,25.9548043027018,26.0163763126715,25.6162277327277,25.8808770981786,25.7840852377647,26.1311426159749,25.837979067958,25.5754047937926,25.24888379255,24.8576059079568,25.944966427886,25.2213519772403,25.574743962095,25.484288343695,25.9132926207076,25.4372997520562,25.4400152402186,25.4725112405512,25.976186475951,25.5660963583151,25.7225713714639,25.8527935224911,25.3414847758828]
["Com_4764_neg","Deoxyribose 5-Phosphate",23.8230501124965,23.6383216830886,23.2177134973263,23.6075821801992,23.4503621604628,23.2629406450118,23.7089917809711,23.6267785668435,23.345957883337,23.2587622289146,23.6256709331665,23.4580681865544,23.1790524338241,23.9124831723317,23.1649851576911,24.1583394631236,23.5124727335309,23.5265190469246,23.4597521286747,23.2805072885589,23.7768488717877,23.3465110062949,23.21087161671,23.5559615210458,23.7247316273801,22.4133591458257,23.3169382927464,23.1482783142041,23.5608949467013,24.0865189442639,23.4039167591384,23.8090389589675,23.5395299310755,23.5668129630809,23.4087175691579,23.6017099474985,23.4783570194801,23.466419003379,24.1562402040564,23.6506700619621,23.4117235536968,23.9726031589059,23.8485330411851,23.5190038977308,23.4612576037776,23.2798343186271,23.1906567887068,24.1287591078811,23.2338648563692,23.4127277662744,23.6115317435572,23.430991140423,23.2310032380909,23.3097710523361,23.7460238220174,23.5407944671955,23.944302918884,23.3315809807768,23.9048869774128,23.5214360272587,23.90738336419,23.8892652850581,24.3469554614574,23.6483360985956,23.0542526762842,24.2799158768559,23.3631662488946,23.3468655103701,22.9897143193872,22.9968303344442,23.0596872009373,23.3080274230408]
["Com_4796_neg","D-Ala-D-Ala",21.9141691420613,22.8243901209608,24.4805252578041,21.3897520422531,21.4068671717124,21.0982507008244,21.5081451900234,22.8653292428871,22.5312566998218,23.848250823281,20.8600861255752,21.1467090238767,21.2158862558411,21.0373350310353,20.6101287729173,22.3686296425603,21.1013137446145,20.658071736,22.4947373954036,20.7487443967601,21.2194460919478,21.3404847058558,21.2660781068857,23.6701155423268,22.8782313910356,21.6505478600391,22.6128817050483,21.3097947820677,21.9095911717798,21.844886358128,21.1674456910471,21.4888597891711,21.2233884682423,22.5293248700744,21.0919168136457,23.7570925619918,21.4890727246036,21.1732467074798,21.6108798166183,21.7447952138324,21.7972919668012,21.1922899214433,20.851585973183,20.9868884580041,21.6886197773808,20.7716725730306,21.2356674344483,22.2149581301475,21.3151650924966,21.25285858069,20.9642815990466,21.0171763084131,23.2596008257118,21.8546975610544,21.2424336243084,20.536390620402,20.9337303984151,22.2030117904304,22.2232062680814,22.6815430423825,21.0738488476529,22.4375714922915,20.9245081827403,23.1796933708846,21.5790365347752,21.1416423014154,21.0712054413317,21.7681514608595,21.7218864445252,21.9645127986055,21.9867314015336,22.5800507109322]
["Com_481_pos","Decanoylcarnitine",27.5844698346508,28.8210605983965,26.7698546589825,28.0574581947263,27.6316145937176,30.12148661132,29.6367456262646,28.0085624110224,27.7991145887879,28.3190198674189,30.4277790918132,27.5922371022791,29.0462158716797,24.9185159795125,27.9085931801942,28.1154552461383,29.5779836463227,28.7206609370898,30.230473439911,29.2253994029017,27.519383519119,29.0209077503351,30.0178203367233,28.9484056050689,29.399465421475,28.6360068808067,28.5137882398542,28.5956186144876,28.5115239226469,28.778467657031,28.4339126858988,27.3304622800676,27.8387097080466,27.2147914697332,28.144006177937,27.7020890847576,26.6425253494921,27.1713621998015,28.7594775395539,28.5256461765267,27.979304477575,28.7835929886947,29.3359038980417,27.7324247167513,28.9600731617939,28.965902892781,26.9843153630462,27.4703131278717,26.9727660985856,27.0652705323226,27.5345442656906,29.1895553752661,28.7266381987994,27.4582687623728,27.7126005590905,28.6156598508795,29.7817357782123,27.7306578776285,29.9119001326155,27.93272786004,27.8822925650322,27.033538170177,28.2226030819388,28.0211215320422,27.734747348043,28.6150309708812,28.5353754909698,27.3889315958073,28.2726906392464,28.2182834779508,26.6549083236586,27.7388712152816]
["Com_483_neg","Isophorone",22.3960769360844,23.64285975966,26.5677984577171,23.2633877439132,22.7989421386922,21.9467773078245,24.2260825099862,22.4529765001886,23.3360313448567,23.0343804266857,22.8687940990359,22.5076052545951,21.5109318025681,24.8907691536827,23.0832011542837,25.5177508839664,22.4244466390678,23.6903665373423,23.1963403585466,23.9061859844673,21.8743190594397,22.228121106265,23.7703381499944,22.1478275436942,23.2680950079739,24.7754597453706,22.0287732885792,23.6449574500385,23.0634043472905,23.2526215992462,22.6959117119891,23.0527386746168,24.0388925532633,24.6773686433965,24.6491741649487,23.4589086215463,23.7394690556683,28.3818153744473,25.4301264192693,22.4857967817328,23.1670167108724,24.9251785512966,21.9490455631487,24.1684998870373,24.116740993135,23.9830309288969,25.2636878950707,26.59730365556,23.3375029423823,21.8756663153512,24.4725431221649,24.4438843343681,24.1272439434819,23.8967681268531,23.3155320370818,22.6759967870189,22.7071540982348,23.1517775033293,22.6468071408636,23.4813723405453,25.7964657494931,23.5261778278287,22.4717310581146,22.6233313955685,23.3396064528563,22.3525468746963,23.0559657687203,24.2974669725889,22.8820831000799,25.0334752522289,26.9142173853895,22.694829649254]
["Com_4838_pos","Phenylglyoxylic acid",23.5617832310707,20.8890257919582,21.705629126682,23.794111376711,20.665554955662,20.2349706134587,23.4025227638814,23.5115405399347,22.9201124116504,21.4477108797513,21.444559848292,23.0613566061756,20.7522830734872,25.0468299441142,20.2238732423019,23.8340479134803,23.3546480181035,23.4188319332827,21.617302248516,21.3604057334459,22.0706002372385,20.3224217673758,23.7665021339334,20.434549350491,24.1827538341722,25.2847459485737,20.6136305784432,21.7790977616955,22.101984887943,22.1091449370721,22.3107053974164,23.2115329376954,21.5253938942245,20.9262492779343,25.2143560660461,21.4694204627305,20.8395518206868,20.9375472933409,22.1674134070804,23.3620330224638,22.2414885156692,20.9220916882674,23.6544933099068,20.8442375328483,22.2197555141385,22.3959874799635,25.9071043106444,25.3234286715177,24.900377474746,23.535092692222,21.4541122019595,20.911338778529,21.8932881879023,22.3482186038189,24.5500054344297,20.6893732034331,20.6742637503165,24.0515392683006,20.6220820689774,21.5645450775074,23.3454352541819,20.6535369093274,20.5478542332908,20.821967914369,24.2153668118756,23.1561396766373,20.7768641573635,24.1788488630696,21.44974666282,23.7772808614863,23.2635493030889,21.1196422682715]
["Com_484_neg","16-Hydroxyhexadecanoic acid",27.6352380134614,27.5766471112763,27.0510369513841,27.7905413604899,27.9371327946407,27.3777751279567,27.8711826488374,27.8158469247116,27.5609592380622,27.3735253024685,27.9516421205458,27.5994078921982,28.018353051316,26.7460096534813,27.4334967187533,27.5232058040751,27.8692511647191,27.4471341030042,27.9640119804731,27.6463972939801,27.9893830072635,27.8220465026287,27.9436846167666,27.484012282211,27.9445780678585,27.4399943464466,27.521351984595,27.6824934254024,27.6579485705443,27.5548246279432,27.9920527534957,26.8065589977851,27.5292910510867,27.3664279899131,27.4099516322423,28.0648785613841,27.6376018271484,27.4215112709842,28.0237883103703,27.6354665581097,27.5840038591324,27.8514211876633,27.6116430880204,27.3607808488054,27.7449763478732,27.9019143036556,27.4408392824081,27.5560512698222,27.5164957288438,27.6628624639697,27.5018610256283,27.810994523522,27.7034746455019,27.3614897609453,27.8914096203374,27.5794356170736,27.5160452643994,27.6829291715476,27.4042136509558,27.6025195498726,27.7260423567679,27.0798170081691,28.0213241528781,27.6584496880045,27.7322652736589,27.7062383765324,27.8608065409684,27.3084412820831,27.2008314502266,27.2356448625694,26.9650812001873,27.718223799551]
["Com_4841_pos","L-Tyrosinemethylester",20.6044384734843,22.3030279109815,20.6460884026991,20.4972927026045,20.6618826521514,20.4941041657981,20.9408008281029,21.0954809621509,21.0356556233185,21.1331017111828,20.1749481098733,20.2703428432254,20.3984531094887,20.4588646233988,20.482067716942,20.7462517958264,23.0590830728885,20.8560245966321,20.5494459316655,20.4311975903864,20.3977668537999,20.4559187972765,20.4481565391666,21.9377535529663,20.5239968885123,21.0544570965344,20.4305353527484,20.7269746702416,20.7263662099175,20.7169453142804,20.4536093328647,21.2072741365553,20.9405615010554,21.927535793079,20.5967083644444,21.0000124198457,21.0811483147914,20.8054295360408,20.7744094620146,21.4622176853387,21.2640798305364,20.5501851323846,26.0588945517871,21.4656099489646,21.0662288765674,20.6695208746559,21.4688388565539,20.8062553000628,20.387623632104,20.8461140422296,23.9638298381382,21.3696906787554,20.4640874190152,22.1490827109782,23.262552915959,20.5631504777075,20.5195001415234,19.9137350962642,20.3667565060872,20.8210330553623,20.7965427066685,21.5196212368483,21.2860811627214,20.6136694878427,22.9645916682163,20.7799465246689,20.6593807991901,20.7066324927166,21.0437292954888,21.4844107379372,20.7139652747463,20.9631811126917]
["Com_4855_pos","Spermidine",23.4188140227712,23.9395907977306,22.9922285166579,24.1702167584691,23.4585897587584,24.6689163808745,24.1009573408006,23.1862254088876,24.0714155952021,23.6279971369688,23.0138411522125,23.756274012594,22.3100321919282,23.5453956969445,24.4874584109748,22.940939002793,25.0279125458652,23.4343582040017,23.5953498834275,24.6555877487717,23.2445932612178,23.7644029520956,23.060365775938,23.677841977159,23.9874298818946,23.6231533505119,23.8684946652424,24.5129391451023,23.7039236823904,24.8760759295821,23.3923910700942,24.457329927077,23.1845822204643,24.8411541387587,20.3627140465983,22.7568498765611,23.9901273203532,23.8941468650562,24.2909741206251,23.5862906099836,23.2226179675507,24.3500971626659,22.8856008856677,26.0683692745048,23.3854060173684,23.9413922601952,24.1210471039344,23.4902196374193,22.6954003154461,25.1410307556416,24.0811378516842,23.4254070720613,23.4420467136142,23.67272730381,25.5573520922402,22.9709362715629,24.5027895612664,22.9226272579266,23.3158478900903,23.5027372039172,22.7354190176914,23.5773213702821,23.6732828895763,23.583382788422,22.7823334207506,23.7537393815133,23.6048923908677,24.581342227606,22.6268024635753,24.0805372273655,23.9497343256074,23.3290773392331]
["Com_4858_pos","3-(4-hydroxy-3-methoxyphenyl)propanoic acid",20.940552373184,22.6265634704234,21.1772786769915,21.3505463839164,20.5664455501182,20.9473656003093,21.8076685230022,21.263091108546,21.5048900592701,21.3643479961142,20.8614456740554,20.5676890805892,20.9712320865718,20.763915994927,21.0257418586083,21.232215895115,23.2959174562136,20.7050496244676,21.3273230581063,20.6828835399772,21.0278727349685,20.6741316573605,20.5590477611142,22.1162042003669,20.6205504344767,20.9328674271049,20.5010862536794,21.2678212323137,20.9231231424495,20.6611916489198,21.0421740107607,21.4651924950067,20.9818190296366,22.49071132827,20.7707938630685,21.2373423662301,21.8351020034999,21.2175864168165,21.5040085734671,20.6828100280625,21.6040999091652,21.2794303740329,26.0525797240713,21.8096199373371,21.609841613581,21.1494451872221,21.3880219278137,21.5574075864335,21.1997161465006,21.7072060268643,23.9232752036731,22.2282844574716,21.1480783325107,21.8403962816131,23.2057907966761,21.2185690195117,20.9336616839876,19.5036353002931,20.4798162107879,21.047693289639,21.6387752148665,22.3901752011448,20.7228487991471,21.3847281587796,23.5795414066704,21.2421162892867,21.0159654547023,21.2301272879897,21.5618623203466,21.6906499999096,21.2148898588405,20.5499688935719]
["Com_4877_pos","3-Hydroxyropivacaine",20.3628015416676,19.8604172191675,20.2857372545139,20.2717354806151,19.6204746206865,19.8903624399386,20.428400451032,20.3023822167278,19.7295956015133,19.668135479765,20.0558884068207,19.9415753789907,19.9453613658489,20.2148052513764,19.9437943548134,20.6275683482329,20.2502229967993,19.9435941767183,20.3091655980833,20.0255381680468,19.6744407533321,20.3937088285691,19.622033557514,19.6400140606254,19.7720561330006,19.812556867283,20.3240638904394,19.4068641533949,20.0639808649687,20.7096616851203,20.0249422323082,20.1390666530912,20.2399345218497,20.315872699179,20.3978446746561,20.3567942964977,19.7580657313697,19.2565039161838,20.4160856811552,19.27738380757,20.1416809771874,19.5223693276948,19.3864234826572,20.1637245008113,20.1056884863237,20.1265677783618,20.2438577219809,19.9913092663997,20.2852655948789,19.9489422288408,20.1087596851411,20.3940645687957,19.5488515262752,19.9655490315199,19.3567574026077,19.7618430938662,19.9744049698832,20.0239943480709,19.5491513733202,20.1113303312017,20.5950669073433,20.1880115788133,19.5958960399061,19.7796081040024,19.7302635556002,25.9690006313187,19.7274752149138,19.9497302525468,19.8813229012526,20.0503105222759,20.5922643972227,20.1256928346738]
["Com_5056_neg","Myristic Acid",24.3359881169068,22.715161264565,22.2798321056186,24.1496507308124,21.7916168503793,21.6943064025961,23.1790208279796,22.5114010616084,22.9677928147156,21.8265161078584,22.2222171164355,22.2382880720742,22.3516321569247,23.8399182351577,22.4387943881574,22.9453748757847,22.7377800642666,23.0515929986608,22.4450412495285,22.074089704039,23.4366396540798,22.5511039685641,21.6598247745362,21.9987007524776,22.9791326236274,23.414321427477,21.6215152365059,22.4414266365504,23.853730579246,22.9232575714081,21.3399446410944,22.8808102276324,23.8641784086325,23.4651242081943,22.291617011676,24.0188840453283,24.2749272730605,23.7892054695069,23.9313175005082,22.4595874425135,23.1364525994337,22.9115979065435,23.6060623975172,23.0824046581468,22.8818676707569,22.9992037267788,23.2000247715955,22.9379819607635,23.8547804842688,23.8827944234644,22.5458845635305,22.9424627732832,22.5941540822328,24.1523728986053,23.4108364432233,22.2591433942995,23.2246155261496,22.5346219411034,21.9170379274322,23.3072949840381,22.7290705771196,23.1635318652814,21.8739505455657,23.3939042124121,23.3436675547345,21.6747036882634,22.356714397081,24.2578703155612,22.5048147134687,23.4825188128366,23.1091990811776,22.4221680010712]
["Com_5061_pos","Ornithine",23.9312335934562,23.8098620743297,23.8990768306724,24.2859928934353,23.3043355698433,23.3164383787354,24.2105871643531,24.0079112918595,23.9960197805362,23.7009619280493,23.8507262236977,24.5997699123472,23.326039370786,24.8709843567014,24.2939353118615,24.1734457904822,24.519767985202,24.0651976304977,24.1607311711734,24.2393118096127,24.609916449126,24.0246098168814,24.5868856766583,23.6399677103138,24.5705921513813,24.6561070715139,23.7938277862277,24.4306052707164,24.1365622425991,24.331396446518,24.2239597590589,22.9733355421747,24.0468783789065,23.5218540748681,23.8147141494777,25.5090121275788,24.4122643504209,24.1814613904933,25.7265601942016,23.8579792691324,23.9079168018679,26.0359807478442,23.7288201346599,24.747886300744,24.8230899010016,24.3406636126529,24.9529299948886,24.1679285378527,24.7309499515562,24.4966237322692,23.8556981002377,24.5963032011462,24.4591094985736,24.6995472448408,24.2818831907746,23.993240375941,23.6761051926008,23.8312107182458,23.3630270551019,24.9257455249318,24.0135154812256,24.5842306963664,23.4443938655527,24.6296158924177,24.2510130301137,23.8041465528798,23.8640913736388,24.6557196351425,23.8296781049659,23.8672636844687,23.7390077433425,23.9106267414015]
["Com_5074_pos","(3,4-Dimethoxyphenyl)acetic acid",22.8213652354625,23.4645629674059,23.2105378396605,24.0887647280516,24.3894176603044,23.3578093428803,24.7200513697153,24.5510915034618,24.0303184935114,25.1926146764639,23.5790382471735,23.385480679255,23.7968077550261,23.5405914947859,26.0794129135578,24.9417300830047,24.5893622596667,24.9599741617276,25.2440007784105,24.4972595538609,22.9586192775463,22.4752202702472,24.579965703611,23.1010012778674,24.2762055614048,25.6595286887451,23.979112316709,24.5514252853825,24.900052581925,24.1206474028827,24.5022899649154,23.6703606561653,23.740339467162,23.7543415641654,23.2807634241633,24.4940276703737,24.5008341089302,23.7650751992718,24.716402798962,25.2439763456534,24.1055261284954,24.8569339635,23.7464980364879,23.3492415660064,25.0607780535266,24.6248154513156,24.2699699428787,24.2003067824555,24.0557186933989,25.4538291052986,24.9099349843996,23.9301874991087,25.0242271711247,24.6319992245375,24.2414652955829,23.546255095766,22.9962584184014,23.9783373626139,23.1100765772365,23.9964352361867,24.6512253442563,23.9424380018483,23.380170956075,23.9316932632812,23.6687231809467,25.122038341317,24.1605864510913,23.0935628655043,23.9363640705804,24.7948813226969,24.2633907965709,23.6595130170674]
["Com_5080_pos","Methyl palmitate",22.7938760106909,22.7809804242896,22.7957454777286,22.9478651789127,23.7118308244887,22.6854505983349,22.815449709344,23.2384451095531,22.8600970468289,22.4934594690521,23.4194755542173,22.9476328047502,22.9279362164737,22.7975449791103,23.3593152384767,22.8075186773955,23.0039043726396,23.0803081756899,22.4861579995531,22.5765219121086,23.1669348150257,23.1010541076619,23.2371609893143,22.5537441652405,25.3123650750645,22.5700445951386,24.6104386703286,24.1505245397821,22.4888961236529,24.4718831260666,22.57399396603,22.5442975014988,23.6323220306412,22.7433945025405,22.5157356040971,23.3067412133285,24.778316124222,23.4123004091661,24.2002723867921,24.6938085132003,23.3681486122886,22.8792421963253,25.9650995526544,22.5672318042336,24.4924538856316,23.8782351682256,22.7300589543827,23.2246603887003,22.8095721387521,25.4863664084809,22.9751322558474,24.6470284486477,24.2858288688917,22.7005510790125,22.5907063652611,22.9391453913811,25.3442432537203,23.4780987340464,22.584171053867,23.0404222625574,22.8611445951462,25.6921754250227,22.6272648758358,22.765815648628,22.6487664518109,22.8542291794771,23.7228115441848,23.9289676095934,24.0898177854328,22.4375478360213,22.9321879687239,23.9405641905513]
["Com_509_neg","Lauric acid ethyl ester",26.1195581166507,26.0834091956102,25.6937944386166,26.4377157367504,26.7609094476489,26.774577173356,27.1639316292374,26.6199210715074,26.5552742699331,26.6301791311147,27.4684988572261,26.6188749919384,26.6761346244996,25.1441081758225,26.1504652801896,25.6408329820621,26.1018677254789,26.5430955109688,26.5364407506706,26.9615888105807,28.4529368153898,27.3679979351868,27.2343095322486,26.1572127962011,26.4770868273464,26.57457653592,26.5825097831565,26.7319111695035,26.7072519439029,25.2392182948049,26.1297093881602,25.9344087093169,26.2478394882272,26.2068357138636,26.1693897970807,26.6659851612996,26.4644709006079,25.5743261138092,26.9723106803646,26.7475524763931,26.4633702941569,26.2319477771392,27.4483082167146,25.6409360394724,26.9105720033232,27.6669248934982,26.155370388335,25.4966534676459,26.1168579312836,26.3459005358534,25.7985516988962,27.0191292728977,27.0956137768377,26.4192593911868,26.6474012334128,27.0328771876355,27.362023960378,26.5611271747198,27.1106447978852,26.5760354813223,25.6713373208042,25.9039354669052,27.1200865360443,25.6717674467005,25.7464214817643,26.1851705029311,26.4457432711379,26.0668006728342,26.3499852605096,26.303436659642,26.0370962082914,26.9144180338258]
["Com_514_neg","LPC 20:5",26.2556354929998,25.8288137463443,24.8247225067834,26.8414201712662,26.4334725536392,24.8036520804338,25.2689131824983,24.6426648786133,25.736339211588,25.4703979144168,25.388127913487,25.3227730485744,24.7874921208366,26.869344621263,25.3124698951599,26.2934596090924,25.0222872505071,25.9397394639344,25.5870406810564,25.071502624297,25.4826323831538,24.5406981203694,23.6497670161923,24.9225025458788,27.2430571031887,25.0994627229721,24.9826532123964,25.3969714387493,26.3604541736124,24.5514309223565,24.3655151682018,25.6010505200697,26.2092673729032,28.32622543419,25.5257713916579,26.7584067334064,27.1413802520015,25.217105785203,25.7402264061739,24.8873693460983,25.733158809728,25.8529593783943,25.6153725037757,26.0210111072399,26.4696337492755,26.0517189077564,25.5436255020773,25.889554141887,27.385436519233,26.4852098545878,26.1275650128049,26.0447542488125,26.0970066196488,26.5151612345529,25.4145179868673,24.9079027170405,24.7304800854605,24.3358680461737,25.242031767152,27.3672424885557,24.9462207216128,25.5331010456779,23.8401267679984,25.7771917538019,26.1672978707364,25.0539290467073,25.4097186902298,27.9106204729376,25.1028756716136,26.1731335121584,25.8026916115235,25.646239757997]
["Com_5142_pos","Dihydrothymine",21.1901180245766,22.4694127342839,23.0889456138175,23.7703072946774,22.3887248791098,21.4573417234492,21.4364025593506,23.8642916094773,22.5718288446904,22.6959194904854,23.3030643199657,22.0527770858045,22.1275418459713,23.1501973304094,23.5202925448464,23.6568517910412,24.9030186336072,24.0879827785712,23.8090561851652,24.3844194345013,22.77253182483,23.4281938181789,22.2471570798064,22.358945394897,24.0488742611677,23.8889450147619,23.8145203233725,22.4217873412362,23.3653968932231,23.8294822965199,24.7000982815956,25.7200426227724,22.8852018782945,22.3066368092305,21.942603378493,22.9297284295249,23.3723200832841,21.4304913438897,25.0428335956583,23.8201313826455,23.5633211665633,23.7774726218649,23.1011085290039,22.2972894520937,23.6179866571567,25.9972539271629,22.9956047011706,22.9066867328754,21.6657072056414,23.4127010836611,22.0846388320101,22.5032627109454,24.9653104205666,25.3302414357221,23.6352152706419,23.8668717554781,22.1831302909882,23.1774092158851,22.9436774620354,24.4172715514859,24.7615245975546,24.3315219838262,22.4820204936644,23.4307205410273,22.9525976428466,22.084659276677,22.8311464498707,24.0971543057643,24.0726625470971,21.6442145987017,23.5432676553115,23.0204699994936]
["Com_5152_neg","L-arginine",23.3595180318413,22.9743634514588,23.5469331953788,22.7627313999229,22.4424756545176,23.438442087993,23.2990692801805,23.7400926443919,22.7570394952147,22.5329681426667,23.392523679767,23.7712556823578,22.875633720998,23.1337188807336,23.2123035968408,24.0600254918033,23.3731878183942,23.2019609099745,23.632792147051,22.8436809351856,23.7859899741916,23.788936570423,23.1587043259492,23.1355228681873,23.4003000201782,22.5655758665816,23.4388978954633,23.5085714061819,23.2491266560008,23.5753040281722,22.3117267276915,22.8572569092941,23.5615964687262,23.6592194695198,23.9467494689446,22.4236133428484,22.5282481031233,23.8548728687391,23.3222082989576,23.5689538414438,22.9093506877017,23.9035322585777,23.4404915682651,23.3559431140106,23.3588510942914,22.8365923931626,23.0848387512569,23.5176972892031,22.8316771421199,23.1064543334483,24.2194827927654,23.4851816634984,22.9858856728135,23.6996756705249,22.8046748392714,23.2274175826523,23.8720367955914,22.5470822480407,22.9316781355075,23.49216798742,23.3165130518546,24.1392805778009,22.8855121132214,22.8747448941926,23.2690552485542,22.5671612545581,23.7497160714131,23.2952549568545,23.4185867746237,22.7431869876684,23.8991225500328,23.3367132246006]
["Com_5171_pos","2-Amino-1,3-octadecanediol",25.0354728800847,25.3436802120175,23.7645270607759,25.4365153952423,24.890324613464,25.5292497778186,25.7078082751821,25.2849657106078,25.6210777396576,24.4808555606673,25.0026288167966,24.7393482020771,24.4832881242521,25.022959704775,24.724890678764,23.3991491555135,26.1014787550138,24.6427992689913,25.0712937472037,25.332568714692,24.8619814475502,24.3061986448028,24.4125774131943,25.3825116701364,24.4536144055739,24.5525201488744,25.2206192054978,25.7886190502407,25.2147761245127,25.5159676059462,25.0091609303671,24.5594490920237,24.9172938867813,25.6337035292279,23.5934183517987,24.4709367601678,25.1618183630561,25.2147755513724,26.0534214974494,25.2379446082192,24.8399518367199,24.7775586374471,24.5265553205,25.5110482381065,24.9052605256062,24.9945556088961,24.4671194866715,24.377262982478,24.3931892973812,24.5368684640423,23.5081925944376,24.8954123291482,24.0979392509195,24.8566376826381,25.2094217267958,24.2664943589543,25.5017500237962,24.1635393249919,25.6080020777051,24.5489003435678,24.1998607787173,24.9793583565038,24.304275338089,24.3389268961094,24.4304888643732,24.7387482314177,24.5010961389381,25.3639486329274,24.4859223708713,24.3556937218892,25.1372738304532,25.2060412348359]
["Com_5187_pos","Pyridoxamine",25.1607274802882,25.1528421842697,25.2588880906206,24.8336874803924,24.8712959800044,25.0426988799238,25.0634931532509,24.8723424153479,24.6206805174077,24.4512371149031,25.1720898223915,24.9866849430217,25.003810249925,26.0054309926902,25.0739761285713,25.034121504818,25.1151534985099,25.355467354071,24.8827155111203,25.5505696319731,25.4882625169457,25.0004045135525,24.8557941279023,24.5621185541228,25.3730187486138,25.036410506654,24.8644895476594,25.4586701258689,25.2487959946472,25.0693349818484,24.7077799936346,24.339650303023,25.5676477631325,25.0071484582484,24.9615961128244,24.9759708787954,25.119948748311,25.4924766525869,25.155056343742,25.1438931120945,25.0059347418172,24.8368459482207,25.1563056977162,25.1903322448789,25.0246740140477,24.8343200400931,24.987988633423,25.4911612324427,25.1463081252055,24.8966800388296,25.3136261663754,25.0336529721668,25.3391141527994,25.1794241250395,25.4688239058004,25.1268114259168,24.899239231306,24.6804426948356,24.3865474666962,25.5621486319897,24.8334860705045,25.6760787906459,24.698787037279,25.339562083522,25.0034414222236,25.3901532370951,25.1381874007412,25.4735483347693,25.5674345611658,24.6349981712207,25.0346510261731,24.7285381411069]
["Com_5204_pos","O-Acetyl-L-carnitine",24.1367448886494,24.1783925921729,23.3235534634143,23.8056792500546,24.7493684684015,24.5106172465998,23.9452778634755,25.200206542436,23.7677355182208,25.0568281806411,24.9152729066694,23.8253156545401,25.1815541611129,24.226448453695,23.66728447391,24.2372570355512,25.5690613020006,24.7394849130459,24.9526946194269,24.8186272218946,24.3676037014216,25.0234890317773,25.3441555659563,24.3096790606596,24.7677602634375,24.2956850547545,25.0812836923428,23.9550492705571,23.6550545344338,23.8083463708589,24.7123844553577,23.2887289649182,24.307742820345,23.6494269526669,23.5380939703361,24.0343671567559,23.4635542306315,23.4765864971035,24.6765577623886,24.9306340202199,24.2703767498464,23.5779144809009,24.3429883330778,24.3599032679551,24.7745830287052,24.5258762815615,24.1892459946463,24.1142618487624,23.5586614573597,23.0939083171403,24.5696419035894,25.1427561829266,25.8058172170023,24.3629246532384,24.1009552962213,25.2798818687328,24.5877800887483,24.1274598556933,24.7890215593605,24.5604677359257,26.0302794981269,24.1564858363394,24.0195559368356,24.0527108712906,23.6003118877356,24.1668368144145,24.1356156706936,23.3741667083146,24.1784929023171,23.5826108526652,23.2603392449876,24.3743089326774]
["Com_521_neg","Levulinic acid",27.4719098691713,27.5452400354829,26.6028314002853,27.6469715344156,27.0797401414117,27.6014190329068,27.4170671671773,27.0888909003366,27.4917273463075,27.6589106717216,27.5102586730227,27.5105712251382,27.0659714643001,26.9684741355962,27.3229057171232,27.5030536884777,27.1806627502537,27.5800959274041,27.1936358490871,27.4408048716891,27.5940977843641,27.7156458445531,27.3253247448995,27.2280235593532,27.8916077201266,27.0266822031546,26.8443868525703,27.4207353816173,27.3990682502346,26.8973435237587,26.7551578972471,26.7513574738598,27.3929190703368,27.6304269875958,27.1225262649056,27.6037125328656,27.3586444609386,27.0634335195097,27.2667104428422,27.2632608560694,27.5715554425385,27.2557285336469,27.2555350959533,26.7243838514725,27.7918225901762,26.8110770173951,26.2059785558649,27.4584148539078,27.057872915737,27.4018373257594,26.9940149147857,27.8281961732372,27.545483993344,27.0465211891916,27.3075340683004,27.5138281112519,27.1900769413686,27.0967498272821,27.3613453231371,27.6254681148444,27.6062833706745,27.1891821186149,28.0510431355732,27.5411242992582,27.4559646402254,28.0632204875672,27.226150015727,27.3252331389559,27.0965400760188,27.0029802274994,26.98829187476,27.3337509210839]
["Com_522_pos","Phosphocholine",28.9950707542045,29.6507149858408,28.2318111172725,28.8063204008179,28.8696086121638,28.6881763986443,28.5527220523593,28.1014160042864,28.7138842820162,28.9298102610575,29.4478677630881,28.1218159364632,28.4237838865135,29.7531657945427,28.3921491357203,29.8459272127575,28.3992658250298,28.8168578887728,28.6090904548304,28.9105337135439,28.9870697805326,28.3932168609851,28.691090788418,28.830855039876,28.8716781974099,28.9181960831519,28.5059047078817,29.392935542995,29.6491410102535,29.5552394245655,28.2681573575073,29.2314397607974,29.4971854476857,28.7043081571604,29.7099210539799,29.1700058783164,29.1484250944724,28.94704386238,29.6895643644033,29.2953743132328,29.4207259325903,28.5721565206522,28.6287709979415,28.6749909485011,28.6444685601807,29.5595777856312,29.5561675823482,28.7641263849606,29.0534448277001,29.0461206778553,28.9884222425655,29.7697819212736,28.4547116094245,29.1233686896033,28.0972120581185,30.2892086471263,28.6389123949507,29.4191269491259,28.4499569328207,29.1999158992105,29.4253289542358,29.4217692099386,28.7019843366666,28.5826156087013,29.1770254441717,28.4218513928296,28.6504177453649,29.6358270996425,29.4927547183076,28.6210834875018,29.384015093022,28.5640874516698]
["Com_527_pos","Piperine",23.6163243485807,23.8142147182763,24.0838492436813,25.7751915621232,24.1104407002278,24.7249552388905,30.2458381193557,23.6354959176337,28.6322563521152,23.5710390562975,23.9983716405186,23.0229297363645,22.8931437428324,23.2670292650762,24.2180574894729,27.2914535873009,23.9826860041933,23.4282878225565,30.1097402754209,24.7165679031293,23.6835422050599,22.3397712982155,22.9062700384671,24.7658475119741,23.6371558756142,22.7381833498667,24.0646734215289,23.7224946421004,27.1893285708456,23.6228362498891,26.7907295682089,28.6812776529508,23.6508524319073,25.1453394492897,23.8737144605148,25.9317845221287,23.3054475349508,25.2224838472421,29.2123290972114,23.210875146297,29.8768726892856,29.4511795417619,26.2674991863732,23.6788241169535,27.5443809666134,24.5663134864364,22.1933524697483,24.6008590817658,26.3260424598905,23.0240928541289,28.9579831637972,26.2750166772525,25.8918952211776,26.90166387112,27.0915605053228,24.4056618568336,23.6890103266254,22.9837760111551,26.6407730736928,26.2323207869895,23.5479695500519,27.8194220310867,23.1507555899369,28.5429567080817,27.5363362434838,28.711552051349,23.599366902707,23.7643477235551,29.3366550632428,24.3754454760473,27.3243609813567,26.1659248301994]
["Com_5302_neg","LPC 19:0",24.2672115598733,22.1326248071869,20.5282384222036,22.2392096837203,21.1881659984565,20.6911532421759,20.2720035576954,20.793758565264,20.7636152070094,22.0328607309741,19.8209552763674,21.355042905014,21.0663660190423,21.2974641253911,20.7105366361755,20.9252607338036,20.7865887224511,20.1418238467429,21.3064339401043,22.2721256187189,21.0187413630554,21.4951926506126,19.5509107237075,20.2978766012309,21.8235192054556,20.4119695930555,23.1730846243426,22.0191191088313,23.7115320313189,20.8685763900565,19.4975943863197,21.2147819543783,21.9113336537608,22.3669311013452,20.6559951077617,23.1132142987475,21.3911424553346,21.1310350884908,20.7700913329487,20.7315690568851,20.4774151144884,21.6507963087367,20.699973573033,23.9126274096809,21.1390432223691,20.9911376538703,20.6189304367549,20.5455762349534,21.1631755941335,21.5420041022528,21.5562791769151,23.1229765731778,21.1952400410194,21.9364284758956,21.3969504054974,21.1342431752615,22.2471606812673,20.7868901784363,19.6072976899984,22.4573743259031,20.4160889962873,22.8210877834307,19.7532695922195,21.017692590443,21.4969796347749,19.0372432252386,21.1080114560088,21.9513073294785,20.3654345462948,20.5746632971764,20.468810064977,20.6098464495338]
["Com_532_neg","Glycocholic acid",24.0966224250472,24.2728931219092,25.3375834855648,24.0442904457423,23.4723868404559,24.6078365542617,25.6240013800536,24.6657969866318,24.7388988921911,24.6935244304205,24.0545624665407,24.4192586470166,24.562448963912,24.7379928487734,24.842921882954,24.2485496248337,23.3157258252606,24.0587467654618,24.1519468436167,24.3859684946012,26.3316452142828,24.7506675387307,25.6869420525536,24.7769139596297,24.3488223269156,26.1648391684743,23.7498343798072,24.4792166184536,23.9964867120255,24.0602717190388,23.4774979320231,23.3993643965415,23.1911146065396,23.9063553395183,24.5230700706242,23.1307841262948,24.7736002812051,24.8657434745445,24.8634130502953,24.8813904477908,23.8609116722981,26.1087550909053,23.8741317914239,25.1618092573095,23.3599843133199,23.7144317474602,24.8314566668543,24.6598588491926,24.4047633103621,24.1718692303935,25.3054665203142,25.3672206323136,22.9935237026961,24.455833180067,23.8523683428698,27.9118349494282,23.9095473692655,24.3109362016646,24.8984481200002,23.9324568147351,25.6701043991358,24.8075297401835,25.9170301299045,23.8221557851364,25.3120491262712,23.5378671829274,24.7251728404216,24.0635603019058,24.0151846596844,24.5294054600068,24.1505635430811,24.5563837885275]
["Com_5323_pos","1-Methylhistidine",24.4076828325351,24.8446540364899,24.304174099594,23.8545330730117,24.3264311865028,23.9002439783491,24.9618079057453,24.3807510523744,24.6231122066442,23.7903600119884,23.9510000678446,23.8385748192347,23.0291279230114,25.1267198918577,23.8602727620402,25.1894841585565,26.1788897569383,25.9825023947803,24.3053905860597,24.6260086356868,22.6574823087223,23.2596107281876,24.8182344982779,23.6458574782078,23.9780135653916,24.5508686273871,24.1938467950492,24.4223614307116,23.9960603196182,24.425587176587,25.7973690107407,24.0656043072429,24.8061872186025,23.7494846693218,24.3486640832568,24.5241857873808,25.4066350659027,24.5434572242759,24.9555030900974,24.2452964851827,24.5012762376393,24.7234168257035,25.4581273228735,25.1177725274912,23.9882114819232,25.1976332259338,24.3199515572612,25.341956054305,24.3542896351516,23.8548095372786,25.4784982499825,23.9446966631548,25.870645801106,23.8972472005211,25.1685706312314,23.6440272971368,23.5087053034723,25.1609234718461,23.9067642374026,24.6559739915493,23.7682444059963,24.2628830452788,22.4158140443889,25.3982107446027,25.3913761085872,24.1587548601477,24.0839942150409,24.1717281204742,24.7346468113759,25.192684054274,24.914537864112,24.1601400522746]
["Com_537_neg","LPC 17:0",27.6447259994408,26.2093171506125,25.3877699150145,26.4309527344644,26.1318749613718,25.0503232516605,24.8476868057087,25.8581520569588,25.4979749033433,26.6563572450198,25.7866045664369,25.8520571661599,25.2999879653786,26.2812763274333,24.519785995755,25.8808917650038,25.6519951352544,24.7687053821555,26.0798565173317,26.6700740481698,26.2664260411064,26.0004376165693,24.1682928774043,24.5491349921331,26.2112806460549,25.0994375885109,27.7937338624465,26.3447601781495,28.1098966039624,25.6693990891055,24.9862588333734,25.7832692900146,26.0834184046866,26.5862005310931,26.0066733493099,27.6037887178884,26.1367174364699,25.226770102731,25.6437195814777,25.7629937982683,25.2582043199457,25.9015468218937,26.3745200609978,27.2256260986873,25.500370228423,26.0389964669263,25.6953269996048,25.3933868367047,25.2979699050918,26.0467898045494,25.8213059349458,26.5782609566659,25.9782910978463,26.4304957249859,26.1250806582513,25.5169100412002,26.67055825341,24.8017736380997,24.4965665184835,27.1852190355936,24.4437657557394,27.5381526244041,24.4621312413801,25.7656597091091,25.8413115130972,23.7542391709686,25.2935607157693,26.3063509891214,25.5839541001648,25.6330527487198,24.8935615149357,25.2156022639119]
["Com_5408_pos","cis,cis-Muconic acid",23.8146206327233,22.3702977805366,22.0607090914153,23.8609147725902,21.933491888796,22.1762291364632,22.9520769514775,22.6646395713051,23.3877988908107,22.3759940593944,22.1701775581008,23.7462806506788,22.0485029666197,23.7499734657266,21.8734256309609,23.2604710028944,21.9913252095778,23.7053147043606,22.4763688313046,22.2990454863217,24.4128287695717,21.5561176898614,23.2140051270027,21.5002861023112,23.301551297455,24.1588286191489,22.0444871939504,22.2748686661809,22.6256488635761,22.1639258659665,21.9064232925115,21.9309650359006,22.3057072508939,22.051349573602,24.3059469489088,23.0789317066634,21.9942693065469,22.1046587916691,22.6458371255195,23.6233184869995,22.4880983693119,22.2036848205642,22.5844980191424,21.8009306280649,23.3884810825156,22.4823047593315,23.7678229687797,24.1939748934201,23.2277637764892,22.8867860570684,22.5483782846494,22.6430358565798,22.6493411318651,22.8225666612839,23.1488462936783,22.1578452674663,21.6682612478717,22.9335086146328,21.7261503459417,21.8729348924758,22.3093307881276,21.7085108528069,21.7088890947127,21.9498372897992,23.7684605197676,23.8556202265173,21.7449949077954,22.9284499832287,21.9109713848078,23.6162378029427,23.689855504851,22.3189853742716]
["Com_542_neg","Catechol",22.465041608481,24.4690102455832,25.2531479215908,24.5867284489052,19.2990966697085,20.3279579854923,24.4259041431301,23.0318578112964,24.2556824376737,22.706980783787,20.8869678106032,22.2703638817768,19.4358074465499,22.4156699480784,21.3050222619112,24.3092878119768,23.0457518688586,23.1701242580935,25.0744062058213,22.3255808822244,20.7990500980372,19.8346264784718,27.311395908608,20.4938777400811,23.9295494651085,22.5039504671651,21.7073520670097,23.2280380096763,23.5771741314843,25.6172171745182,23.7851945059658,22.9197881420378,23.2178608270332,23.4635970717897,22.7578366044223,24.7886358671394,25.0124527303738,25.2338889818021,25.4029987619191,24.261212100314,24.7288824495092,22.5378518055969,25.4202222523488,25.8574512947591,24.4248365279879,25.3828751593471,24.8911808293345,22.7754225611575,22.7868107753218,23.3554534693016,22.0254586022377,22.3200232497384,23.2848634128578,25.6333319567376,24.0333135368079,24.2115442379206,24.0347029255802,24.4037133382613,22.846830610346,24.0923026484874,23.9731732534047,25.0248864800688,20.4691449835974,25.4026368746366,27.1597695358139,20.6986706412784,20.3885354999284,24.2224851882526,24.5485673996682,28.0574438597474,24.5155150803222,22.7730480212043]
["Com_5427_neg","3-Phosphoglyceric acid",23.5549787098668,23.5290897644262,23.8406059629247,23.6720289682769,23.5453798834917,23.7132091256778,23.875442845816,23.6376776629547,23.4379806991277,23.6285135206461,23.9002694090295,23.13106585026,23.367434955122,23.6289907669442,23.6124700327865,23.1916007011346,23.6453927904074,23.3608031510383,23.6141773852965,23.5390557190266,23.4323073042672,23.5206456015537,23.6911185140314,24.0913919690899,23.3979318784747,23.5733602749315,23.6844899377319,23.9192003170912,23.6412451173679,23.9793125458034,23.8507699394574,23.3772842008476,23.3662019592981,24.0071535122129,23.1955251158534,23.8022777663134,23.2434082706876,23.5468608137292,24.0227206888522,23.526928606015,23.3359042215307,23.7745411829327,23.7227930421222,24.3348789787146,23.536124360227,23.624553271135,23.8764189060386,23.346485783849,23.4153733917362,23.9189314210706,23.4749858076417,23.4589457214805,23.2868985559926,22.2431094722124,24.0136102199154,23.0356219751343,23.7742936182857,23.3692231333871,23.7107059664577,23.600254012019,23.1950729014591,23.3891057628928,23.329141968371,23.5206867805009,23.2463913723931,23.072902156517,23.3329495351218,23.3389120958889,23.0824135611561,23.0518559055004,23.7627318888981,23.5659312320679]
["Com_5460_pos","Norlidocaine",19.0949090017109,19.1201774574497,18.8041949675592,19.4503896572717,19.0251434865906,19.1909337279562,19.2759264960617,19.0167962082418,19.4303247093688,18.8122729947264,19.0764668644687,19.4090957383485,19.9129708466589,19.4748379509531,21.5547910921436,19.3016739779991,19.549215818116,19.5667668729909,19.416678973828,24.1730611069039,19.4893624309597,18.8729936878604,19.0883876440686,19.0832264021657,19.326093552799,19.244942647954,18.9896857387907,19.6154905024107,19.5871374715764,19.1807445829259,19.5812455300744,19.1169486004886,18.9303551990586,19.0088931245789,18.9568341516788,19.3383446025603,19.172637507349,19.3089538082939,19.3072459600404,18.6807279935923,19.4592843765637,19.6972630128497,19.3815002227765,19.166833160197,19.5800192963268,18.5209211113373,19.4744713409204,19.5921318540455,19.7278227477887,18.7402847623104,19.2488497847988,19.4410617845826,19.5212946722891,19.4155551189736,19.3727985470298,19.5016571595702,18.8886900941349,19.0358024508358,18.6126780855863,19.5405130415298,19.7410183607608,19.9182011951637,19.2213729996975,19.5094227499409,19.6189631787247,24.5681070396974,25.7799525656483,19.6074792041087,19.290382249472,19.3882047905009,19.2822847952382,19.1401745850437]
["Com_5475_pos","delta-Tocopherol",24.1782860449946,24.3985701411703,24.4282724804338,24.363326390653,24.3362097092966,23.4917846477511,23.1560965550641,23.8352231011821,24.867182531101,24.8849405926925,24.219894437197,24.0466297683789,23.6333537454053,24.5747065723987,24.9679044778643,24.44211965307,23.5295172685532,24.4847091309223,23.8464255858493,24.1443835982952,23.5463121297118,24.7849304273861,24.1632636381821,23.4816193618765,24.3521744663395,24.7426866132526,24.0742827336548,24.4194598750553,24.2269684027921,24.7957544573892,24.0598877790661,24.4541294232273,24.3289525364843,24.3238229607537,23.9456940823197,24.9159487821004,24.6428711326314,23.4812242136432,23.7421495082295,24.3018642484235,24.9883982048935,24.1862634848675,24.2613031266799,24.6734935071593,24.5917257658009,23.6125640891143,25.3834497175661,24.2858095249359,23.483192218446,24.2362834693987,24.5882736350463,25.8178096341706,24.3075295230722,24.3139754156288,24.0096572268201,24.6746291790033,24.2566744069201,23.4710459642985,23.7821967317438,24.6378452973744,25.0262016901388,24.9883864381375,24.2852736780654,23.9580927386412,23.9510540276951,23.890566322702,24.1897901355528,24.5193480078946,24.3755503635636,24.9815480098101,23.7573591668546,25.1924558566171]
["Com_548_neg","Uridine",26.5044284485124,26.3551908962834,25.3106881732437,26.4264080345726,25.9972221142347,25.9215608732867,26.1422298745471,26.3654031139229,26.0910616579517,26.1867766547724,25.5464928376338,25.7688433071965,26.333323956451,26.7145007527204,26.7161444993784,26.3023931396605,25.9500410095567,26.3597977058657,26.6241755992794,26.2074040038142,26.097392439689,26.40757054319,26.4243829354029,26.3418844662452,26.6119147830576,25.8366915283831,26.1372984120414,26.6595533475978,27.0400920015794,26.393203940885,26.6019349403824,26.3014962473132,26.7985676140995,26.6553826554909,27.21350567694,26.7029488401748,28.0911011190093,26.2257621983344,26.4738601183287,25.8500706207214,26.6518704111177,26.5049131108164,26.5594323516403,27.0072001010771,26.8543352458217,26.8681813404394,26.8849902191103,27.1381224874548,26.8818429251409,26.8299421159549,26.4164076427819,26.8116400888795,26.8837617084063,26.8840276624088,26.617329259503,25.8433170270093,26.7271373302997,26.4767812547028,26.6258812410606,27.1069413950242,26.3526464747668,25.1499639451376,26.6071366444055,26.9579436846566,26.7694097167512,25.6880715928721,25.7099265050347,27.2231257108565,26.453927375839,26.3634882128653,25.1415030091287,26.4722039937177]
["Com_553_neg","trans-10-Heptadecenoic Acid",26.5997525511259,27.0581149781374,26.5911287498558,26.6711853673839,27.4054089041414,27.0999288822267,27.1159792658163,27.0981010501211,27.0587149997085,27.3089631428845,27.8643330850529,27.1721094421955,27.3572781033786,25.9227725496224,26.7058366858131,26.8987163837724,26.6195058625684,26.7406349175314,27.2711978443563,27.9376522541595,27.5842781907516,27.7047694633757,27.3935584103485,26.9560328897994,27.3193564194917,26.0491783230098,28.0879123181936,27.4780050906525,27.3913923976874,26.1996360270719,26.5889424058975,26.3527454753098,26.8669832734598,26.8602311139104,26.6401683838945,26.8136985699145,26.7381744377598,26.1980941086867,27.0428268837732,27.0800007447928,27.1729659045103,27.0743126495508,27.3456954085561,25.9842130984355,27.0710957916792,27.5430029726206,26.3916993634584,26.8291961552745,26.3610444783621,26.7477349555959,26.6629192035109,27.4218339287376,27.3657418927046,26.4321622548337,27.1028160430375,27.2118764272883,27.5407613892833,26.7210301162129,27.308862870785,27.1194273656116,26.1999274617934,26.3991134155544,27.0884639437494,26.3516901995119,26.4908540945118,26.7887498758888,26.9912190718611,26.246053283282,26.7764264847739,26.6676675563249,25.8262168261323,27.145519614099]
["Com_5531_neg","dUMP",23.2194836788852,22.815891802575,22.2889488407863,23.3126827863022,22.3549592603245,23.0460384006268,23.0011484085804,22.2782068151992,23.0771978386788,22.7826237509695,23.3030306217599,22.6977892578314,23.2495347567066,23.281096336301,23.2256428941825,23.3121498777415,22.1941981462259,22.7613433461174,22.8962513822416,23.1027162192467,22.8057835186448,22.4765094456428,22.2700535897189,22.9311358281042,22.6338082991504,22.2694974180505,23.290719319888,23.0827555983139,23.6336556068421,23.1129826619613,23.5181334648621,22.4125260395268,23.0946021033423,23.0326155108189,22.3656404953899,23.3848842809028,22.9116195279129,22.9911834621322,23.333242920856,22.6637712502578,22.7137273890444,22.5398836977627,23.4151230065188,23.8166158642694,22.8703659280829,22.7745668788721,24.2587739813686,23.0398339741021,23.8019398537716,23.3998442949402,22.7967771674311,22.9545597754731,22.4740513444973,22.8838768661284,23.1402541777917,22.2481094148685,22.9912410966247,21.6865576131267,23.5321716315786,23.0088487489688,22.6588239916115,23.1842244410926,23.0120132074538,22.7991497735647,23.1932777750405,23.1818708600347,22.364837399365,23.1298931428966,22.4296775715889,22.8764930347187,22.515437926082,22.7386070495439]
["Com_554_neg","4-Ethylphenol",20.1640301381845,23.3959078578186,24.7334147034511,28.0868606625035,18.8177221503229,19.15266415035,20.4035431637442,22.7857660084854,20.2823777046763,20.5840615541182,23.8396134755678,20.6554600580942,19.0059857012804,21.1880908244438,24.7767637348809,19.9264665071945,19.9239751292616,24.2716370951031,19.961850582171,23.4026064356846,21.0246841112429,19.0887144468679,19.167006680177,19.0218368830644,23.6917816155497,22.5913022547645,22.9673771529607,19.9135670611191,21.9777733366813,20.4466571531469,21.8235016191146,21.6408999837686,22.9644306840367,24.4898987559581,21.8191977899069,21.5277344238026,25.9715088914794,21.3405857440428,22.0736099559826,25.6035816396273,20.4643817254232,23.5818373477204,25.7639645699971,25.5397925858759,23.0942885275477,22.7063696372549,23.8874187732943,19.9058535165903,22.2385415045989,24.6852956524656,19.4738210846794,20.3081624013178,26.1451499828244,20.3868340207692,20.5104538377255,23.0666960359331,19.7195839689685,22.0058237586006,20.1793334833927,26.0514625482754,21.8511090555541,26.1993605132845,20.1884327833772,25.3440766150425,20.9597940723619,19.9126468105917,19.2039128009846,26.4757520981904,20.3883241082403,19.8061977638929,24.3488964134261,20.6377831756228]
["Com_5563_pos","L-aspartic Acid",23.596301432787,24.9009291129994,25.7200926535467,24.1082651454517,24.1999723419872,23.8734353961589,23.8372371407175,25.2007653794251,25.3187909038317,25.3389866916971,23.1476981326931,24.0537971761539,23.7793062403657,23.5678998141754,23.7259618753867,24.8022653082953,24.3828926165098,23.6894053443163,24.5187798066259,21.5780264638612,23.8820926717345,23.9495045853851,23.7778161548934,25.0042250611246,24.8770620288759,23.879705827037,24.812848091342,23.4187634998306,24.4946825448935,24.2149762625405,22.8958390989382,23.8870972614338,23.8600505635145,24.6461134659843,22.7459522683078,25.4050391038733,23.5906210529515,23.9548510548607,23.8159417181092,23.5197078348391,23.6450756107862,23.6395412395544,23.0866983118774,23.2550928976197,23.3576987928161,23.417376341346,23.5798213452694,23.0275663988656,22.925218528764,23.9128662498935,23.4062941076974,22.9154807330691,25.3246195661067,23.6240195234776,23.5932668086876,23.8884633142153,23.3207858637744,23.6270651380306,24.4204413406699,24.9738129039168,23.4172674553968,24.6646969987498,23.4390806127426,25.1796686127034,22.5670463653874,23.9581191589319,23.8863099730393,23.9276228176204,23.8711131312745,24.6486041147239,24.2532155955121,24.930080296343]
["Com_5580_pos","Ergosterol peroxide",24.0606619929663,25.1614556422387,23.6859219510434,24.8486177464096,24.3286956016449,25.285767241929,22.3773589990364,24.3918234872676,25.1000664629498,23.7140644314358,25.0694745824494,25.2047092106781,25.1714051714857,24.982093276572,24.557375074643,25.1379266777665,24.5715799213254,23.367201278118,23.541900836702,25.335897434079,24.3004116286703,24.6850715764327,25.4270176416076,22.5566070553843,23.1185161096748,25.6547877867087,24.9192261801903,23.8299935023843,25.7465721731644,24.6683342085123,24.0000706702399,24.0682912846171,24.2786833638448,24.2702443227632,23.9826197958238,24.7481317129573,24.3176214818067,24.9413090011029,22.5134460988035,24.604488487604,24.996355806437,23.9362250119327,24.6388535778334,24.9005550292441,25.6599027681448,24.0483388115684,24.7990174818991,24.470754642457,22.6330925107351,24.3218727353616,25.0797359456954,24.5624825332228,23.505894438414,23.8598962514278,25.1381999842409,24.2600680162104,24.6029771846427,24.8799966343964,22.5697116790019,23.7673945390008,25.4685878628103,24.7427215111597,24.3554827133281,21.8045984936839,25.0252607246656,24.3382357986112,24.3506998722556,23.697551442634,24.4154959117657,25.2650033940827,24.2922979075811,23.8358384127893]
["Com_559_neg","2-Arachidonyl glycerol ether",25.57469745375,27.0750961925386,25.7430344594731,26.0098691443588,26.4738863361421,27.8006958668706,24.116913122112,26.492019434475,26.4825655255744,25.1366330876352,26.7318581254413,26.9937014432039,27.5470660872605,28.1624087202101,25.7865897779313,26.9270026800538,26.6790863924349,24.4547211464943,24.8070222461625,26.7427282783514,25.8742940159749,27.7995162752548,27.8020566020035,24.31890010443,25.1641383954755,28.1290139495672,26.1578844038223,26.2214466563746,27.6613851288714,27.8854824555676,26.2190638468694,25.84435692079,25.4780515805774,26.9519324039517,25.9320723020393,26.0479504452329,26.2166648748129,26.7584742986679,23.9010746758468,26.4191713304682,26.9258495561793,25.5658498232626,26.3191453234054,26.4629755754544,27.9038931857752,26.2672870347039,27.2455668410637,26.1450738390958,25.2729574722481,25.8484557938735,27.1123762282071,26.0118130681907,24.4886984200443,24.9921706356785,26.8961180296737,25.5789604109523,27.0738704503305,26.8427962777334,24.4917667000544,25.1520830736516,27.9519579076895,26.5064857099339,26.1634509039978,26.8318446254727,26.2557925342434,25.7671820164874,26.2811945722262,26.0847738932593,25.6979116091965,27.9984818528609,26.4105170987433,25.971129276056]
["Com_559_pos","PC (18:0/18:2)",27.8532843702304,28.226346980547,27.9440086694167,28.4254907387664,27.8717581348853,27.8473924890603,27.3439487672762,28.351930053325,28.3814026952227,27.7298807608053,28.0649652861374,27.4322211508907,28.1274691997339,28.1326154022535,30.233665623393,28.1422566828508,28.0579894320646,27.1886809450625,26.5970939702823,27.7503368593955,27.2625930218817,27.4989532547793,27.1375100043544,27.017920285839,28.2362584703206,27.7845456395715,27.8402409881542,28.1541877897725,28.2568458566146,28.0379916925627,27.778062752811,27.740945853008,28.1796558732753,28.1510254576399,28.3704456336029,27.7918035727314,27.8961064279351,27.7552457656939,28.538017692956,28.2316639074905,28.1785439197279,27.8076959208945,27.7545355489733,27.6347559115235,27.2407939283301,28.1389345102781,27.4947417010227,27.5037949161013,27.4063755745469,27.8697029461591,27.9472115450617,27.4634507702246,27.5307579565568,28.1801212198815,27.5629661684068,27.7223975242397,27.7568490862617,27.0490692869576,27.5966098140278,28.1590063766726,27.9177183332243,28.2711624684373,27.4806231562906,27.1684185472214,26.9244054290665,26.8469533338078,27.6368727769061,28.1924447815085,28.0284421043254,27.5006677634524,27.7941835793482,28.003234869494]
["Com_560_neg","L-Threonic acid",27.1752491716622,26.8654183934386,26.8658037769281,26.8208119364218,27.1110914817725,26.5819622214183,27.5029505863491,27.2157701227233,26.8118409121575,26.0114050264294,27.088209215732,27.0667893523667,27.2270211798157,27.4768134618054,26.4081004150946,26.8245943604015,27.6142151540554,27.3993807205504,27.027153561716,26.8384526968354,26.0380914339838,25.8584751985735,26.9957497618278,26.1427561692959,26.8793667096154,27.7105769001193,27.1682419150768,26.6744432532443,26.942724223917,27.2556728081862,27.1538246482488,27.0640020648131,27.2298680340155,27.4815814179715,26.8341259927635,26.9622487521096,27.617414475711,27.2966685752334,27.2305454503674,26.9505155642144,26.9111563548703,26.7175423170995,27.1045990754734,26.6811665032225,27.0708162362216,27.8369282594588,27.8409781336674,27.0557392370265,27.7280410560879,27.3132216984042,26.8467058787518,26.7235858925242,27.5939051056896,26.9584824787031,27.0499076625056,26.7915881340806,27.4182882535156,27.6931565255357,26.4495064911899,26.5511322540085,27.1337574251481,27.5701163488455,26.4163349238135,27.8050084411097,28.1021377786033,26.0632214351999,26.9272835211098,27.6007613585539,27.2167355005825,27.7345480043251,27.0849163688509,27.7148771368491]
["Com_569_pos","Tetrahydrocorticosterone",26.1354585093613,27.81653272854,26.0740854539548,26.6415634416746,26.9920391484957,28.2976556724475,27.5935882580332,27.0097974251497,26.3599135179768,27.1563157977652,29.0406138949932,27.0553783339779,27.8080891950638,24.3109500384031,27.2754889760927,27.2003661614323,28.0397319872684,27.1646458192426,28.4742806386161,28.058442490814,25.5018500660939,27.5940552688164,30.0102955659357,28.0900190827649,27.5744742993912,27.7459639806164,27.860438453302,27.4691822048403,27.7719253633706,27.6346233455715,27.3926227342017,25.9106753914583,27.1708947426389,26.5121189551486,27.1124400009481,26.5853006305801,25.9800653901673,25.8216120772287,27.5413679525075,27.5264682650435,26.8260610955395,28.6238896283229,27.1925616312936,26.9110042371974,28.2830598377426,27.9844533609761,25.564278664084,26.8803730674872,25.830151787332,26.4449905670238,26.2401917800294,27.6718669229238,27.0326850046141,26.2624327458121,26.6460309283681,27.9402768420685,27.8754246415115,26.9588894272228,29.3551493193059,26.3982157819026,27.722644316467,25.934549533125,27.4236829164745,26.4260073898675,26.9395048239808,27.8890900774902,27.3547146343195,26.1481950196082,27.3605005523748,27.4272170130685,26.2180453501521,26.6721192680652]
["Com_571_pos","4-Hydroxybenzaldehyde",29.1569620814383,28.89984349176,28.6112457067555,28.9432029154189,28.8599447744523,28.8729129725201,29.5208512308724,29.1303723613552,29.2630094679099,28.6850196683704,29.2502564910332,29.012147755215,28.9463361619033,29.4642505389935,29.0022551441562,28.8119280777221,28.6637133920793,29.2703829326378,29.2783682236255,29.2842927399655,30.0813921280513,28.6470153190968,29.1143530670823,28.7498132838165,29.1845492924446,29.3287447421429,28.5944926973169,29.2263260564823,29.3814127661504,28.5763736861897,28.8739679028295,28.7599611639098,29.1817283352057,28.8256405566257,28.8591474835273,29.0906133329875,28.0093342379184,29.0691298985956,29.5798264588307,29.0039457199284,29.6614764798467,28.9298159965458,29.4192463732165,28.9049331327126,29.509287249673,28.4602016256893,29.4224664793618,29.1426488235269,29.2400195896669,29.0543684987176,28.9207587872556,29.0999682746484,28.9205322031809,29.3283053268779,29.539744442947,29.2100633794953,28.6094913386955,29.1628674907197,28.3186859568113,29.0914142634836,28.8755341881736,30.1879740277998,29.3884093601061,28.9552112689516,29.4932259078812,29.9269655302935,29.0533924082456,29.0653524825816,28.4989666415373,29.3730009435609,29.8347157455118,28.6764556100145]
["Com_574_neg","Cinnamyl alcohol",25.1259364309679,23.9540384159036,25.0755354126729,26.0702749534618,22.8302448397654,22.1076525884178,25.04247844977,24.2346486864528,24.7538951762475,23.6351570254207,21.3546713255631,22.6474250992942,21.1589541113211,24.8077509560244,22.0774477405902,24.0004398722956,25.2486385733429,26.0207579494102,25.163069688481,23.4301394230414,20.9788071988523,20.7653929091431,24.2151746412701,23.2399558029134,22.3043375932167,23.1562833875421,21.272602503435,24.3275229558388,24.5021906998859,24.9347544870482,24.4801519400857,25.7384369753556,25.9269066056113,26.4603472550776,25.1011878729798,26.4472560915125,27.8879340382478,26.3649615159523,25.1359481504697,21.3432504379644,26.2534781474625,25.6221069785634,25.7055965255465,26.3862134900376,25.2537463723902,25.3177960694047,25.1311784081911,24.9579472253871,24.0264621209162,25.1179365011628,27.367975392083,25.1527389851132,25.6324386169419,27.5222328595505,27.783277791183,21.892892801298,23.4478296017338,25.8161069593569,22.5212133840097,23.9961000375701,22.4702205970775,23.892654861392,23.150137625975,25.8260209331786,28.0648136875602,22.9841514395026,22.0256865282916,23.6820538987652,27.1256602431568,26.035492710785,24.7495970787135,23.7957882841727]
["Com_58_pos","Inositol",32.4008639430045,32.6857044568298,32.0824767285008,33.3312371064481,32.1326258296109,32.380697542108,33.0702696576493,32.7392911956965,32.6294802994021,32.1977943251927,32.665493181029,32.32639048243,32.2145730635512,33.2058670247186,32.8026725069037,32.558243305222,32.9234033662075,32.7216111338223,32.3622237920773,32.6846124879547,32.7385019907778,32.3690404343757,32.3968607648529,32.3363220551869,32.3172943535934,32.3369297102079,33.1079964164135,32.2922220039543,33.0701280583017,33.0138255425888,32.2136229912074,32.7831436030668,32.5336504361783,32.3178563642648,32.4856862106006,32.8999528142732,32.5075260179799,32.4868802063906,33.1403040445266,33.1256532795111,31.9790631812074,32.6966134235485,32.6647140256423,32.3304859208361,32.5034014702229,32.5788408221407,31.8638933598785,33.0365372402547,32.2703227317516,32.5314574241829,32.7573957268097,32.5035723571117,32.4530338641488,32.4985380552955,32.4906376457608,32.6141201431736,32.6102790166831,31.8470568370525,32.2631285640462,32.6263435014257,33.2284061132048,33.0871147936413,33.655593604528,32.4274831041563,32.5195737395442,33.2350013891588,32.4748142184618,32.7687239464268,32.1563411896607,32.5839825339645,32.4941687106085,32.6806791544892]
["Com_5872_neg","Jasmonic acid",20.4925040397541,20.7541105955152,19.7971286044585,19.9722341995998,21.0976174746812,20.8020565774921,20.3508039203882,20.3902170946441,20.5041155300571,19.9100970745646,20.6210720877889,20.0059085658009,20.2130572415091,20.2720710101276,19.8932797022115,20.6045486386686,22.4351740220817,21.0269354566403,19.5803805610215,21.7482306927252,20.191597451618,20.9044263067144,20.0691828248497,20.0034338324195,20.555370996225,20.6682195088418,19.9779202342062,20.4420865784751,20.8686647702123,20.2525379923012,20.0098284246888,19.8871788328125,20.4984177349872,24.1169404549582,20.6492010677782,20.2097331015139,20.6819309520782,20.5239617120562,21.3245604897195,20.5932546116379,19.9584222399897,20.3285459124591,20.2937846325149,20.6957133632572,20.4244792563324,20.6135726017432,20.0115607928574,20.8059337470239,21.0484195707073,20.0284677827356,20.1557270038263,20.2347801180644,20.9234786145446,20.4309729365413,20.6175905035937,19.724612060668,20.0938930845562,20.6405483541649,20.1810883958485,19.9219041069047,20.3537820622698,20.150991907412,20.0657051257174,20.4191440975201,20.2292694974778,20.240660388697,19.7886728606896,20.4826191118608,19.9965552650088,20.5182416727577,21.9499536676529,19.8995876399355]
["Com_5883_pos","Spermine",22.144952528799,20.9559486886573,20.3355511240204,22.5899397542054,21.711129282448,22.3147580763636,22.3796195082001,20.9883726272902,21.9519488786877,21.47671482508,21.1268604186909,21.5734665397777,19.8009796887597,21.0610007489381,23.7025750823541,20.7502990388521,23.043638039969,21.0948762722726,21.290835011311,22.6855422255149,21.4051196590699,21.324057291664,20.8172114153787,20.8591734478619,21.7749859314434,21.969520893254,21.3955929417464,21.6942300270135,21.8205080301049,23.8824139964618,22.1002688964788,23.1452567248333,21.519794318235,22.465168631044,19.6489469039216,19.9089220686515,21.0221697912516,21.9531041013026,22.4031307396201,21.430286387961,21.2913815894763,24.0439275761162,19.7701286859628,25.5841892292162,21.7888528527362,22.1476035079726,22.559248269884,20.2632078834758,20.5857444447747,24.8895777407586,21.7148008896906,21.000825106685,20.624763927434,22.1199205725055,25.6908778267559,20.0699748969765,22.6615393277613,20.4680208368419,21.0931266670468,20.555408496249,20.7536763575482,21.0803082420596,20.808996534861,20.6255648026698,20.3281862627487,21.056672158226,21.0774342342255,22.5540654062925,19.7987809700008,21.3880747455533,22.2403945513135,20.2294466286639]
["Com_5913_pos","Azetidine-2-carboxylic acid",24.3520263698159,24.5497965338988,24.2051070004007,25.2282227604603,23.953816693183,25.5282975838558,24.3364907819904,24.218040557494,24.088523445052,24.8719942462321,24.6350749460503,24.1004167902895,24.7982919334809,24.5327891068846,24.5396613431308,25.1249675927991,24.7798836041496,25.2336917554593,23.9182537234632,24.9854644207708,25.0014982114046,23.5642634778917,24.0522402735863,25.6154218335332,24.2671553958775,24.6848707823627,25.3563215473769,24.3566894214276,24.4977225856142,24.2666420430165,24.4514600661951,25.1877376672084,24.330552539616,24.9494387606753,23.8964635141469,24.8700351507188,24.7597867705298,24.2935470964189,24.2468218410024,24.6795937446549,25.1296607715036,24.1231318572046,24.1792397538339,24.4422479863173,24.2385627968914,24.2331321632497,24.322724771626,24.1352108581449,24.5495495956777,24.1936790502283,24.0452623966756,24.170354687696,24.3081163223925,24.2099252490019,24.798320214733,24.4918878532226,24.9352297754087,24.5599400584264,24.9012462898995,24.2495453747355,24.3653557445132,24.5960504044668,25.2758682000099,24.261906349931,24.490354090597,25.0441486018857,24.2895313844385,24.5232042111217,24.2973825492366,23.8065865771293,24.1202436582715,24.330151879033]
["Com_5936_pos","3-Amino-4-methylpentanoic acid",21.803942364057,24.1655824848897,24.3759882943951,21.3270215129802,21.1665927270233,21.9431075949886,22.0917807764035,21.2504032803658,23.5333864465295,21.6359611240183,21.1875530737757,21.8958964025579,21.573428905688,23.6492445285349,21.0451528288535,22.7945267369683,24.8899080732987,22.3035706985824,23.0360358572478,23.5241926708717,21.2275155068513,21.0758985781948,22.2702622553003,23.8996220763104,22.6092273243561,23.5490303289181,21.0008665914002,22.3038976065176,22.5396424771434,19.3179344412169,22.7715657804396,21.0968471838384,23.1797691082288,24.1343129134639,23.4871179814823,22.7256552856497,22.328358980554,22.2737046480719,22.8186404553345,21.483821637099,22.6980062974042,22.9706245945767,22.3560367465151,21.8216761711173,22.1281532996261,23.0680668953814,23.7274388653434,22.3630325906439,21.8634736909225,21.1440207951807,23.502482029319,21.9240027599844,21.4773325222231,21.5342627867153,24.1189039505207,21.9724347226982,21.5443638492259,21.9620978255774,23.6167848447191,22.1463204643418,23.2585212868201,19.6556624382522,21.5014501131304,23.7565254520039,21.1973403369973,21.0272115826883,25.6142434857337,21.3800716284438,22.632411496562,22.5599100965241,22.3707264091104,22.3301778903141]
["Com_5947_pos","LPE 16:1",25.2747388312597,23.3877017585585,23.9510011362792,25.0194567159033,22.5679057789408,23.4509131931283,24.2522355685014,23.1452471984217,23.6091123412518,23.4646140004715,23.3278588720733,23.0161039597533,23.0473447630772,23.6990027041447,23.3763136917004,23.3770156889956,23.3577586428299,23.3234262927195,25.1891101592839,22.9458162566286,24.2547733682745,22.6618073902595,23.1773574550583,22.7427085877061,23.5821969332089,24.0068680246743,22.4603964125705,23.7688811753144,24.284270417762,22.0306147793742,22.5960136872715,24.5511282583957,24.2117281278009,23.3105639858191,24.4022087776572,25.3199951802199,25.6540683666723,23.0244062986926,25.2422861678086,23.4717385978015,24.0062611423006,24.1437344613179,23.0662612377621,23.3267392474041,24.200242990858,24.2083390493215,23.1605829767877,23.3809080304697,23.5445738666805,24.9527786359177,24.0782150425534,24.4874073687544,23.8297314621927,25.6794610907502,23.9175123052167,23.6289863541683,23.4593312648338,23.6502333197414,22.3068310242242,23.4510565970178,23.6811078966072,22.7910155222809,22.4285191452229,24.2708302373532,23.255660873064,22.6187081763008,23.3211002438764,24.0732032310594,22.6432618302629,24.4049323521451,23.7661776624068,24.0614211668848]
["Com_5960_pos","2-Phenylethylamine",22.4640483228064,22.2837810829332,22.3154223237586,22.3964074612548,22.4640909346049,22.3639896004943,22.5811588445751,22.4264459717585,22.5823104988567,22.4783033883798,22.726493107534,22.7484690942277,22.7898716956208,22.772881982139,23.0862392095474,22.7403915814556,22.8595206349365,22.7920773974937,22.5200883551016,23.5697488595659,22.4902104994033,22.7496852053529,22.675000953268,22.8059953370271,22.69983105016,23.0034546589256,22.7569502122771,22.6199396111649,22.4365660095483,25.6397238534904,22.5298331972402,22.312776978166,22.5818880458044,22.4003148419784,22.5274326222577,22.5391922960448,22.2493397949264,22.4402766630762,22.5987521371147,22.5617927780407,22.4966536664526,22.5174295819872,22.5589991539802,22.8121605729862,22.348015324864,22.5804044281727,22.8744671512463,22.6493012706825,22.6751065332803,22.6038805306989,22.7329270293983,22.7221250920622,22.5529913195724,22.9532819229898,22.5133264159931,22.8154534784327,22.8172444259668,22.5747729008007,22.5552922281612,23.0963918813664,22.6892153276235,22.8372357453149,22.3849315128434,22.7159135595466,22.4840180652862,22.7645784835742,25.6052677457876,22.7219247406524,22.719893042755,22.4112033102802,22.4124411431162,22.6255541656251]
["Com_5977_pos","dopaquinone",23.7924787162923,22.9876857139722,21.1200014208775,23.6901501324451,20.317527700249,20.4288208740574,22.1792350713731,21.3838354111306,21.5546215005532,21.0266490551475,20.8146272873671,20.666207421252,20.5951261598494,22.1384124424194,21.7552319200295,23.2989942969812,23.8590397549278,21.3637195919403,23.2372192144646,21.5023765595077,19.8957259948424,22.182663135631,22.4826341172066,20.6405538278688,21.3587376894836,21.8049536791923,21.3771989457314,21.7975356474521,25.3485320528271,21.0541836812287,21.753138635339,22.3914576926376,22.5312426782626,21.0138242892515,21.7648702263872,23.1375002520108,22.4622363101467,23.6421710968972,21.2220700715599,21.1926931360599,22.0893037792471,20.7494780766079,21.9154873727492,21.1916931455957,23.9369845982013,23.0038473183308,21.782072993751,21.8462100193231,23.5294250039225,20.5429103462941,21.36438839124,20.3564363069381,22.6539045372817,23.5532795748782,22.0485156570023,21.3133485482817,21.0288978511557,22.7146470335861,23.1402474220569,21.6114467763334,23.5651319679679,22.219338410739,21.6660081025956,24.0295757383058,23.7284822603774,21.0330503969295,21.3728032911138,22.264976860691,21.974760938503,21.3969909773794,22.0219971827545,20.7521901564149]
["Com_5986_pos","N-acetyl-L-ornithine",24.070387265736,24.1177976112202,25.5718520801652,22.6409602192825,22.9963236376055,23.7398373017365,23.9829580746456,23.9488624076113,24.1707219522081,24.7171766618966,22.9537712053562,23.9077730681173,23.2634138112956,23.8439120330371,22.8485970840827,24.0825822480992,24.3445471221939,24.0205933709189,23.755565741145,22.226478101494,24.2180571730583,23.6444751086864,24.4426811721274,23.8191245847392,24.4487153302358,24.014623134497,24.4495598388113,23.7674565019986,23.7463095379666,24.2934327153216,23.5932081355035,24.0119773130484,23.8645205906179,24.011211262068,23.1902119998779,24.4979950052755,24.5918127731039,23.9230986282511,23.8695814994701,22.9858277802067,23.4524764509796,23.5797484547258,23.4374135479773,23.9328065232025,24.1138155002698,24.9617564972044,24.4377950593407,23.6284168393348,23.7498593894876,24.6459316917957,23.4763440035593,23.3345160228172,24.019142693232,24.1480947386271,23.9170497089187,23.8543118826629,23.1241340499398,23.9986374072032,23.6761858881235,24.428303643151,23.5592705743312,24.7994028552792,23.4199075186413,24.7995360502086,22.9204548997811,23.4195325329636,23.0030241437111,25.117472015449,23.4929530222315,24.3162097550261,24.1113526333524,24.0754058235817]
["Com_5993_pos","Docosanamide",24.9600901984343,24.9855429015771,24.62646464505,25.3862531512034,24.5193526455034,25.0535085587928,24.4136040745408,24.8601488178622,25.2481904686927,24.7496439677151,25.1470373616206,24.5414000255133,24.1957208627829,24.6214573976087,25.4117557423731,24.6020522523073,24.1153711716659,25.3610408165357,24.5238454273986,24.4272713968848,24.4301174547357,24.30494956573,24.4400539745625,23.2600136853448,24.289967107997,24.7089359286579,24.5359244045005,24.7024608362503,24.941992754235,24.9942433227541,24.6246013256004,24.3143361764848,25.7081507915551,24.0996045103724,24.1409513799816,24.5370509355853,24.7788688141092,24.8644282343427,24.5622564343512,24.4914059363533,24.1370030049462,24.1625268819353,24.5648473911823,24.7888484537686,24.5084002445871,24.2485988064759,24.950573726875,24.0124255222786,23.9929657064438,24.3858280284632,25.1625976822303,24.6574578458198,24.4740143380344,24.934395800035,24.3615350678408,24.9870308970301,25.6185047879246,24.4764089999461,23.4103623322157,25.0712777680723,24.6449280722203,25.3168189435564,24.5343965432209,24.5218405286785,24.1335786457118,24.6723408772679,23.4419721119959,24.7496578295469,25.5933374172896,24.4828788101275,24.3138750893816,24.0657132323732]
["Com_6044_neg","N-Acetyl-DL-phenylalanine",21.9646161393749,21.763287452671,21.3851014848793,21.9110593959634,21.5760073840522,22.0197486838044,22.3845890272648,21.8594042082889,21.6109485048771,22.356421730797,21.9249675483776,21.9438067802645,21.92646643589,21.8704746157101,21.9811192662975,22.6140027972009,21.6976966534778,21.9657528486427,22.5173643747723,22.6204794436805,22.5216319827585,21.854148848704,21.4575270216208,22.3845133888344,22.7985002173601,22.0026121051835,21.2591384007971,22.8169509956345,22.6708188720278,21.4670533716749,22.4017534056376,22.2640364394444,21.4402721794128,21.8246231841337,21.8961369034994,21.8086754336178,22.1750292815678,21.7518426960173,21.8262846193858,21.8509361483372,21.62930590033,22.1879692326209,22.3146235016686,22.1696219459674,22.3650268456169,21.4403347750316,22.8595751685198,22.0983147562199,22.1048137954855,22.3766310653851,22.7227155655581,21.8209066198796,22.3415527869427,22.3365701177243,23.2052517061746,21.2041108738987,21.5178152951723,21.3569526430476,21.3537167801128,22.2152816995119,21.7136934158931,21.2821166560858,23.9934212795524,22.131900451961,22.6203240481208,22.7125649001659,21.9068846430703,22.478560792667,21.3812070664381,22.5225881283698,21.9403838237171,22.2723767987388]
["Com_6078_pos","2,6-Di-tert-butyl-1,4-benzoquinone",23.0656662404802,24.9076572817561,24.1342591985374,23.4506808810895,23.4613301842677,23.8871360001089,23.8647960288873,23.3184728314245,23.3275997120286,23.7013065825386,24.6102145933887,23.3218624964613,23.4342926502607,23.8632481557812,23.4487750908933,23.3466292768711,24.0433984495107,23.757207331505,23.8672923589625,23.6396555494577,24.0317893090055,23.3736616141384,25.2809142386882,23.8006872262015,23.685474128756,23.8541639852964,24.4302232404694,23.3903542393019,23.1454753287358,23.816988889957,23.549395827831,23.3025488328509,23.0995539525309,23.2287113503968,23.4055931216747,23.5970417119779,23.1771283005892,23.1873888112005,24.0737904493474,23.3615506276762,23.288412319765,23.6825487973805,23.4841301465123,23.4208383856276,23.4008687094096,24.0880523784743,23.6931470789515,23.3785466649547,23.2952551292433,22.9620742854144,23.5603440644035,23.7082671169214,24.0352107222335,23.4371285124347,23.4830364265885,25.6468621160177,23.4975812168563,23.5235089054627,24.5710991589532,23.5672427582241,23.8040593401733,23.5648525486842,23.9020700066687,23.6954174042849,23.1135331342841,23.1772124984055,23.4594512382847,23.5659182828556,23.9284357330053,23.9269905498604,23.6095931442463,23.6235519153027]
["Com_6109_pos","Resiniferatoxin",19.9703048888266,20.1421456651365,20.1010518396939,20.0949507142558,19.6851515962812,20.0896625982599,20.2751544424626,20.1561240987401,20.1040044771607,19.9564257246489,19.9452968150638,19.7802524330043,19.8932252378157,20.1005684117724,20.1184902221659,20.0390342987193,19.9961532115074,19.9189863464659,19.9003322048012,20.0231063021089,20.107802678608,20.0540569294265,21.2725839204156,20.1747702498382,20.1944801857646,20.4195712061455,20.2811166454087,20.3085389608457,20.2581479920045,20.3076532005632,20.2274943091267,20.1758071903796,20.2037227395907,20.1373587996571,19.9896892552222,20.0606018910341,20.0907800519045,20.2856202595934,20.1003851360383,20.0277665091717,19.9986499100521,20.1259851563865,19.8760529667304,20.1039764630245,19.9237991356284,19.9543049932924,20.4692051309132,20.4511745196869,20.4344355084317,19.9466312379252,20.0902649508536,19.9176799103431,19.7909443160969,20.0596000281089,20.1412864282964,20.0464762643645,20.0553621092788,20.0802377739757,20.0018884414564,20.2430884762235,20.2266256378911,20.329360643315,25.5304537926089,20.3076440929178,20.2089895071439,23.3601685640935,20.4326271352238,20.5031969757612,20.4069890536424,20.3704913247977,20.2430125284329,20.2470296778879]
["Com_6126_neg","2-Isopropylmalate",19.9594499097266,19.9686805754249,21.116026797221,20.0402505969293,19.9518611982011,19.654181729295,20.2722307121158,20.1333885813428,19.9304415520463,20.5013234773071,19.8395246412589,19.7062816074058,19.6461976823787,20.5148275778164,19.6090656178105,20.0485359019825,20.4221937213644,19.7823874438634,20.3448117373939,20.019391884504,19.77180738703,19.644744178948,19.8931594204208,20.0767478817288,20.0038638640159,20.1862739193021,20.0199973872762,19.7078281846695,19.8379995601982,24.1381563644369,19.8539045577979,20.180849096981,20.0801400658469,20.1847043630247,19.934680967825,19.9860460937174,20.1680249363418,19.9119178110799,19.8516856302747,19.4996306658809,19.9173114600043,19.7370873242945,19.9468960396855,20.3469775735291,19.7969229049337,20.0751727092931,20.1871690628206,20.0854707514054,19.9393610291587,19.7871824260712,20.273634425733,19.7291468066336,19.6183065996688,20.2265197800761,19.7616346707361,19.8329187977051,19.5564164715138,20.0348792075173,20.1233135060389,19.8593801677947,20.3809860787422,20.4058131449592,20.1450310480294,20.055554155948,19.762650823628,19.753429260827,19.7812874802638,20.0156205452928,20.091435960982,20.1210958173332,23.0324122579405,20.0499027132963]
["Com_616_neg","2,4-Dichlorophenol",19.9917981735898,21.1242227275606,20.8352519702334,22.384743696248,19.6699699011151,27.7743983911699,20.4110332483124,20.8332504173599,21.2175584683047,20.2867752555936,20.783005505183,20.1808126569508,20.4934672725384,21.0809898601241,20.1843826403323,20.667120085454,21.4463477078747,20.8441529270988,19.558849135287,20.6212399544188,24.9331626278411,19.893842637197,21.3866160755872,20.4017236461453,21.2944885277939,20.3273367159533,20.2252169907082,20.5798795643858,20.0619443901926,21.144529094732,20.7114951595565,20.7058228497127,20.8185293434431,20.4924923405046,20.5553746092048,21.0450149111048,20.0056641248008,28.0014658854487,20.0964662189684,20.4355642714883,19.806952735422,19.8095808296074,19.7102649798373,20.6181686758943,20.3702168923005,20.4425002736951,20.7612677904836,20.7012088582593,20.2861254882159,21.1318231030974,20.911095059208,20.6840321365205,20.8782846499043,20.6872263248293,20.6896190288023,24.3900495650561,21.0545205953589,20.7992997265682,20.7866842731542,20.7766831965277,20.5318292526685,20.6894096543844,21.4285357850714,21.8916643389203,21.0198584942191,21.5562702132677,21.1313045455406,20.5075046349076,20.135331083874,20.5530025146845,20.5057163621074,20.0899503271005]
["Com_6190_neg","Nonanoic acid",23.6807736901404,22.9331888798847,22.2719559981832,23.1615241320452,22.8333326906546,23.0530664540085,22.1515082669977,22.8662801917962,22.7158599432249,21.7933976379496,23.0660263901856,23.1182253818394,22.9985851574463,22.7637403005712,22.7764109566471,22.4816641977911,22.6590078628973,22.4127319720387,22.1933122582976,23.2272712017692,22.6423489429917,23.6909471523196,23.0462164619911,22.3558468771522,21.8460422009328,23.4430306336239,23.2653213574269,21.9946955511977,22.6151839802902,22.9330026520715,22.2071473410411,22.7536612168128,23.7460737250836,22.9371459676444,22.35558071326,23.4284626286714,23.4224294377006,23.1387246717945,21.8801636837753,22.7700027514531,23.0353032405476,22.3125929207574,23.1868929111175,23.2947394894154,22.9195006107787,22.5125749219812,22.576232066378,22.1260076878137,22.4189837720898,22.9892792879659,22.4519845977157,22.9639166618257,22.5056323475983,22.2976122133597,23.28451939805,22.2619941896971,23.4211387376336,23.0268960225557,22.0511669307918,22.3224233075372,23.4741401142383,23.6248500278096,22.7228378230623,22.6522900190633,23.4484040209233,23.1135087793365,23.8157634024481,22.1976642814871,22.9775509170218,23.224530720262,23.0051984483795,22.9073571902553]
["Com_62_neg","2-Hydroxyvaleric acid",29.2781203242055,28.4601785503256,28.1894031577523,29.6338210170672,29.6452368961048,28.49165959561,28.8496892144845,29.3312926155466,28.9904420246182,31.7232601111839,28.7794711309331,29.0832994191552,29.7312680802044,30.8811357510589,31.4651959362947,29.0873564316601,28.7900950295106,29.161614147826,30.023696842212,28.850407437366,29.3136972393873,29.6347781990779,29.9616329827955,28.7427241733187,29.0076581571762,27.961143355152,28.1647289708249,29.1644499650838,28.9502059239445,29.3315610810475,29.1285006781318,28.559686022445,29.4562761982652,28.8249074422925,28.7774417567192,29.2314279415799,28.8939787611615,28.9002033614031,28.557537412643,29.2520219518295,28.7341802803508,28.2495893733445,28.0411248702964,28.9092928176911,29.6401271809733,27.5444746675854,30.4463583388055,29.7489598011051,28.4936034034194,30.8410258881384,29.313990395855,28.8022428170569,29.264006769851,28.7893265264579,28.7775618577398,27.9040404884597,28.0503377222356,28.4885383098293,30.1366564151822,28.5251870731894,28.6873562964299,28.0800397040791,30.8244623970379,29.6066564754948,28.7728186879147,29.4013310811669,28.0339642887631,28.7994082853724,27.3919732837627,28.6969326641424,28.677145059993,28.5732755935591]
["Com_620_pos","LPC 18:3",28.8832298913295,28.9143764737565,28.6014820156451,29.2932819084997,28.6943534618738,28.2834991818911,28.2556037439271,26.6969094458195,27.8409481200401,27.7855992034265,27.161571257249,27.8540442959188,27.4842808440762,29.1614332081368,28.3514675280051,29.2769492203769,26.947478284002,28.3780440854294,28.2874383982156,28.013246388924,27.2425501184991,26.5391540673379,26.3594119954835,26.349089635465,28.3313245945672,28.7392376713188,26.3301837547133,28.1427362278039,29.1586905798447,26.4954046429374,26.8229547531715,28.3526275607219,29.1176748206475,29.2310765026813,29.4424631462332,29.2333562724272,29.95745139603,29.0960404975835,29.1396931850077,26.9265993220465,28.0442369207362,28.9213183666679,28.028381385823,29.0278134666729,28.4218041332594,27.9342061484031,28.6365603335521,28.1856387079518,28.7649049826593,28.447426761108,29.2407637223431,28.186023611729,25.9074831852651,29.5657118374255,28.198233755526,27.8151599846564,27.8736226553953,26.6386421990131,25.7702856566915,28.6051997407321,28.1351691238828,28.0862800142172,27.3253611739261,27.7399456219338,28.5614499482331,26.8142375331686,28.4466819073748,29.9747001771941,27.1613781038778,28.8615930864732,29.5572659478482,27.5556132022827]
["Com_6206_neg","LPC 19:1",23.4875713830631,22.647705899397,22.1362032012434,22.5917152422916,23.6364723612292,22.4320229179983,22.2218991076652,22.1619705781695,22.2709505780872,21.9559503139254,22.0266843564251,22.3361152361107,22.7948237563409,23.5326196313163,21.9414125394158,22.7848890011538,21.7361907999585,22.2413611839312,23.2941341567106,22.6862243941073,23.1153849704912,22.5057453155715,21.6698660333477,21.8713434558082,22.9108930216894,21.7486810981161,23.084498322149,22.867039525412,23.3288295126083,22.5788091785232,22.052127772053,23.0030208845958,22.4228094055068,23.5625408640911,23.2673191058011,23.0706462981883,22.9919997994438,23.2441794068801,22.3870326914233,22.4018006922863,21.9706373717007,22.7057146171083,22.3125928481943,23.8280424520201,22.1080397126473,22.6929588221672,22.734688087075,21.8987917506534,22.8718003758976,23.962234409738,23.0648156126936,23.823667006446,23.1426682578969,23.101249692053,22.5251852401694,22.6897056623555,23.2682394301799,22.3604799123067,21.2320815364514,23.3434010107521,21.6795513416384,23.1694317196452,21.4770684598087,23.2514547019586,23.2899720770916,20.8140319300501,22.6545580141733,23.2847532153491,22.1858844150674,23.0836072067485,22.6831748855133,22.5973356227359]
["Com_6218_neg","Prostaglandin B2",20.2268664209985,20.4435040986227,20.7856049633799,19.9841893422297,19.5453359665064,19.9045422445658,19.0970168272154,20.9847430346517,20.1739460405655,19.4850761123128,20.5485343465736,19.1686130626176,20.2546605037869,19.5579177590436,20.0695197679497,20.7037048288586,21.562297163182,19.3604847357591,19.8305606556607,20.6922940918516,19.9369144486999,22.024564365236,20.4437176700984,18.9700541703759,19.5018386839518,20.6849750431808,19.538383329873,19.8922666354341,22.6355418235471,21.4397686418079,21.0992579441866,19.0269933886863,19.4264042835747,20.8965631161097,20.3317382488155,22.1543330845182,20.933013846848,23.9718485616476,19.7115359794085,20.5405186868938,20.3288579093208,20.3241804949671,20.7631511164418,22.0686345235503,20.3160778284067,19.6032040421917,19.7462381528756,20.3743691199793,19.6520169998538,19.6954012936863,19.8309170631468,19.6417365711646,19.8361552858123,22.9181925742618,20.6581750405505,19.2798514298761,21.0821937863065,19.9470746881038,19.6552278722572,19.4788151839904,20.1658005559504,20.9958400259016,19.7951564834426,20.1202801824191,19.8858021188567,19.1430864091585,19.9045723105556,20.2899559173785,20.2054204356616,22.9967821792744,19.8573487228794,19.6824840184233]
["Com_6256_pos","Styrene",24.5656300340437,24.5611383229625,24.6777649199684,24.3541617829432,24.6554583769388,24.5507593713398,24.2295288262379,24.2695756589795,25.3148752832009,24.2468764419379,25.1346102418488,25.0343462357841,24.4712714940285,24.9317763267956,24.8365186922749,24.7130140419623,23.8389978436253,25.181528477334,24.653400401976,24.8470081390775,24.5204444695629,24.9434537024734,25.3092480589593,24.3758770233152,25.244954570168,24.2528691350259,24.2623325394688,24.8588013539332,24.3660380197182,25.0528590921131,24.9884352464898,24.7026306245526,24.6614602772846,24.5509285613725,23.8963644489641,25.1806118449889,24.9235337223327,24.6068022871927,24.0750826592839,24.9922901303966,25.13430488444,24.4505221022094,25.3238700498912,25.3926787972545,24.5668602745865,23.8019959937299,24.5023184497216,24.77559349594,23.9137235378148,24.1153924571172,24.9644018726568,25.5584967493111,25.0362364259329,25.1160031980668,24.8750271440276,24.8216906239614,25.1488388478113,24.8406080901351,24.3051186448287,24.6182421378198,25.0332133016891,25.2644050925545,24.98278935764,24.9148184624957,25.1664640913028,24.8940736897862,24.7880499176824,25.1535130793556,25.0941500276222,24.4247175616815,24.3522415638251,24.7930214710902]
["Com_6285_pos","Epigallocatechin",23.7754295952132,23.376823590801,23.4389618257367,22.427859982526,24.1777599213483,25.1715125712365,22.0286145957046,22.8159667397047,24.4523768144289,21.3975655130614,23.1634551370933,22.8908964471691,21.8014058955242,23.4005038779199,24.1252204323961,21.8421002413667,24.4465079368855,23.7994906557485,23.0047610563678,24.7497609892231,22.6048828448972,23.5902868158262,23.9116530682148,23.5812325710978,23.9879855036133,23.4018479687939,23.9903046809284,24.4185698885111,24.4049948906757,23.3094054833437,23.1053082387045,23.0452976331013,23.461193096103,24.138292931683,21.3769367035711,20.5470492176377,23.3241132934706,24.2585950026544,21.6756581618645,22.1137181732144,22.1224305810531,23.2942482571079,21.9248424594282,25.1450397188026,22.6301262884093,23.5143435912613,22.5367656188192,21.7823775933192,22.2819565097309,24.860484228905,21.4568981219939,22.7892034221812,23.2445003020473,22.5130704346705,25.5654366054267,23.3210326927869,24.8259622324069,22.2251077092006,22.5775946014019,22.8084317040688,21.650869590466,22.8154820343743,22.3056952353937,22.9161277113595,22.7089092026788,21.958058545844,23.1116645552405,23.9484241436572,22.9036918555062,23.1766457956874,23.9934885567017,22.759520304199]
["Com_6307_neg","Ouabain",22.6207872109148,19.3324036001013,18.9042794321201,20.0932980191932,18.2358329576535,18.9798164781521,18.9638213258539,22.6427708069447,18.9125517990941,19.3947028345538,20.3962490918654,18.7898189291918,22.2439210876195,18.6247976686686,18.4943899878498,18.6958180573679,22.2379843583537,18.9308593906502,21.4235017700659,18.8037210514357,18.7534188535752,19.642183254984,20.858940644426,18.545755206448,20.9130989740208,19.9399479671224,18.742919940149,19.1968647417327,18.6931655942089,24.0138636521495,18.8354996194542,18.3999546312297,20.7586089714596,23.9752117121385,18.7892329305398,18.8406305089169,19.3206649144379,19.1535733151919,19.5969172478027,22.7483488033597,21.2875460080578,19.1500107909676,18.7897472532185,22.930112070841,19.7158940882569,21.6760838275998,18.5385329212339,21.7549404316942,19.180503962705,19.5993764034686,23.6821200524088,19.2385451252409,19.2418250142224,18.9252578462003,19.2968229054199,21.0981290335289,19.0256790223323,21.4625876906466,18.5233066214793,19.5885716935925,19.7728163896493,21.1876977153396,18.7886963584258,21.8489417312008,21.1871515491543,19.5467094083374,20.2897775197187,18.7946401787623,18.6846528269689,21.1719098464229,22.6932463359722,18.6388249363748]
["Com_6316_neg","4-Hydroxy-3-methylbenzoic acid",21.9756745066617,21.964125935244,22.9397423213703,22.1237992002369,22.7799137332864,21.7483661463957,23.069766933564,22.0419058556343,22.2035889052513,21.8983704491965,22.4839881897036,22.3161665800858,22.5851192041777,22.7620075957831,21.694880574428,22.7151466549406,22.9868427901615,22.3408746898806,22.204807849819,22.1986497785282,22.0952780192011,22.228841026384,22.1991922507617,22.1928587999998,22.2204706572847,22.4056901162101,21.9801428407314,22.285027872832,22.6442910423249,24.0762770933313,22.7022606411841,22.5782761776508,22.2467095665215,22.5339932239194,22.3033023172344,22.8800697668781,23.010541650689,22.8145083345984,22.0434194766838,22.2056480425567,22.1217764531261,22.3663534331828,22.3488552335067,22.9744267319074,22.8154374835827,21.8197059770903,22.0197216089724,22.7689245196552,22.34234652755,21.8010392706185,22.6869157682662,22.396145952825,22.4083833104586,22.419019195321,22.5123677728867,21.8490767704403,22.006374167718,22.0674514599249,22.3930701021092,22.7504767806419,22.3585160089628,22.9660034854498,22.6523745036752,22.6905701754694,22.9406870401676,22.5959644453247,22.3736409928572,22.7653569294217,22.2646376896849,22.6361561673811,22.5934773234975,22.1373640121829]
["Com_6324_pos","cGMP",24.7642649015877,24.6132728981156,24.2929955092299,24.6183832835144,24.6382213722406,24.019147162689,24.7244779920716,24.7078466775483,24.5601866809734,23.8784548214316,24.5632060874481,24.0928568179657,24.139928130697,25.2171422212205,24.2840639776469,24.5745482547488,25.1190172546217,24.6999762441225,24.4409868817308,24.561256091705,24.4905697901531,24.8241020783816,24.3777793569132,24.3859326087397,24.928739936364,25.178630183541,25.2309360587124,25.1968383669009,24.3962904306688,25.0291647467915,25.0937630585495,25.0147619610026,24.549677944018,24.486052123136,24.1898755093249,24.4438709804007,24.6939658276644,24.6864485512866,24.3842670124389,24.4117641139227,24.3380952138252,24.6612955201427,24.1327340705644,24.5594097948419,24.4335166253584,24.259886914225,25.0760902759698,24.763405610535,25.550266387639,24.6416138961448,24.6821702803527,24.0274672247528,21.9487575310413,24.3755876758186,24.7945889477359,24.6733857310857,24.5422661779541,24.5035218885565,24.5127587939423,25.115545015489,25.128887422271,24.9620336095087,24.8188983562663,25.2562976812104,25.0795659240914,24.9151279887309,25.1617804257814,25.3491510380594,25.452753885927,25.0933941632989,25.0954492605049,25.4007186479269]
["Com_6328_neg","Cortodoxone",20.6870547678517,20.2840954887637,20.0419840347607,21.5543405851435,22.5143789806163,22.1044697026584,21.446480806478,20.481204493863,20.9454267489401,20.6789395855402,21.1903274914924,21.3172632513049,20.5656131682928,19.7477473139765,20.5588585923229,20.6936996429981,20.2470693395657,21.6935308393336,20.1160086921687,21.4712911665712,20.9063555072521,21.1619772781362,21.3286551579285,20.6167071970004,20.0741006333531,20.3783241425746,20.1957914958028,21.546402424766,21.5441449947164,20.6747754170229,21.1552189717032,20.2269535416846,21.256841805703,19.7868312588249,20.3741902113043,20.4158634127887,21.0961196426211,21.002002200326,20.6797767142451,21.6554880507855,20.5036013153498,21.4243636023561,21.5395052006026,20.9072172416445,20.6901959176824,20.7980543707346,21.2524123103914,21.1191780121202,20.971321552376,21.1165824296899,20.4777392128209,20.2704918287245,20.5135519674623,20.4723750902271,20.216022266831,20.8775524934442,20.7756417451771,21.0961745134739,20.5089487213677,20.7033528404759,20.0050946286962,20.7824113678419,21.7727197026806,21.3922890394001,22.0497571516572,23.730603908421,20.7756321612605,21.429597052658,20.5199657390585,21.2296928487306,19.4727118372796,20.1722223833265]
["Com_6332_pos","Cortisone",24.9001099936116,25.4601642500328,24.3025596071631,25.0915940777756,24.4503636324775,24.9899387973769,24.7989631030611,24.9643764662126,25.1514677000904,24.8866967607239,24.9660686927066,25.0895791360692,25.2389531437455,23.932455218834,25.4653554771462,24.5812098592949,24.9289931066893,24.9040117997688,24.9611388409202,25.3296381789349,25.4390654182663,25.3553741955842,24.9337476744658,24.9259639136588,24.7378858865592,24.2396895873113,24.580906731847,25.4712507027129,25.3596566719159,24.08713869888,25.3197185193222,24.5584365975536,24.8225481883059,23.989994263964,25.4697471991583,25.0047984859425,25.2034732341029,24.8492005279639,24.9540046357502,24.7795489138454,25.2749202984773,24.9371935725459,25.3332519326197,25.534707952452,25.3157314778025,24.6375749017685,25.0809343406353,24.4164771002277,24.8679352293037,25.256130127616,24.8135989657875,25.4682847506439,24.9585927733159,24.9449782050877,25.1764021655618,25.405556358991,25.2799811704036,24.4909995849289,24.9146577236755,25.1888269789271,24.8822207604786,25.454489204334,24.8709478116601,24.7428309257449,24.6833818279984,24.603126941904,24.5568251490173,24.9191012311709,24.9302877966821,24.8282004636817,23.8246620380596,24.6346645118153]
["Com_6334_pos","Eugenol",22.0851455456649,22.3438046203185,22.6171448345075,22.3045719755778,22.5784950467338,22.1098156527963,22.541034097462,22.6994912295538,22.3511841290085,22.2702218779361,22.6375772912867,22.1927293133595,22.3375808704463,22.7139010716025,22.1483321626958,22.8407314335851,22.9445847438988,23.199455618176,22.62911185212,22.6584336707682,22.3589159551839,22.3422424961749,22.820470810087,22.5616362678043,22.4929536782309,22.7528472111558,22.6478166821942,22.3563725486336,22.6302489747807,22.6871980271476,22.5325943460019,22.3497109283322,22.4365887110744,25.5033539495386,22.6695880924682,22.7820688375976,22.6042556496871,22.4881580751872,22.6373452805071,23.1696400532388,22.4224349906899,22.3334529355378,22.4525719011012,22.4413782145082,22.354280536034,22.7895896051507,22.8528847210656,22.4700399095465,22.4190784875586,22.3125906546807,22.8904354230059,22.5832555658383,22.6528148038001,22.697785573493,22.5550253504972,22.9320117067347,22.4965434665474,22.2440341524878,22.6718639599496,22.6145736993138,22.6930994927345,22.6792590354462,22.3693648697601,22.1546856900154,22.1233338359152,22.4475013650959,22.3443046231786,22.6901424600727,22.619781711972,22.421553923458,22.2663989020161,22.3972721877819]
["Com_6350_neg","LPE 17:0",23.7136878071411,22.3980213571627,22.1274218387575,23.1223729698288,23.0737670753754,22.5019317787455,22.457069413167,21.9866531147601,22.7215375527038,21.133353025569,22.5499624113198,22.5561936976621,22.3331121693462,23.2180869411651,21.9493952962058,22.3986081182579,22.6707951668264,21.48946194718,23.2598680810884,22.5363028725642,22.603314855206,22.7812632182994,21.4042765858152,21.5455140258947,22.8079768058149,22.4957128559931,22.6031678889008,22.4414775858087,23.8030430318465,22.8937460818152,22.6280889957905,22.9167656305376,22.7169438234895,23.6463998923888,22.2861984550923,23.4527924984063,23.2216930818986,22.485268658095,22.4724883240382,22.150756750894,22.5158543053954,21.939231373323,22.6461517869343,23.4541015206981,22.4866645740961,23.2265011576139,22.3315034271758,22.2481687529978,22.621337218487,23.8590534218387,21.616807208233,22.5444224867355,22.0016661709299,23.5061788568778,22.677563083835,21.8286523972488,23.2687094230896,21.9416199979468,21.0395539505903,23.2301517207183,22.1789032939793,22.8856633729571,22.2667163807884,22.5063724681199,22.8525920086106,20.2935533526924,22.6745107465643,23.2797481402482,22.5371336686434,23.0053314846768,20.9061878282867,22.1527662111596]
["Com_6384_neg","Cyclocytidine",23.3171516323339,23.1600153106408,23.1148494867586,23.4251273510751,23.1747129157465,23.2982961151877,23.4196443724932,23.2827352045446,23.3865084844281,23.128121853301,23.0613936368569,23.3681460485938,23.2015389201828,23.5618198235623,23.1220317039211,23.3064104804611,23.2759738260063,23.3734518526891,22.9940506332608,23.2702128973976,24.0293995842931,23.104517417775,23.0240378380546,23.1620696481457,23.4756983606109,23.1954749701102,22.7141707300973,23.3234629181493,23.3394252130174,23.0619256060701,23.2559234279868,22.6513234417886,23.270974413101,23.3689891266204,23.242902963309,23.6317666679731,23.0308328930922,23.5369682015755,23.2810837791929,22.8798487816483,23.5104269818292,23.3093272755563,23.1045239508425,23.349511244602,23.4938031916736,22.812326153689,23.2312366620657,23.5859897026245,23.4985869500541,23.6200379886231,23.2227950655674,23.4072928240725,23.5861075080108,23.1121481399663,23.4348405317351,23.12416802163,22.7368867866051,23.190476396568,23.3082935532601,23.5361141223927,23.1158095036608,23.8717938347071,23.2987231403816,23.3586508092387,23.2823463056324,23.3988868702809,22.9761081333403,23.5056450462558,22.928406400405,23.0962010744929,23.4725493765021,23.0342612530723]
["Com_640_pos","Creatinine",28.8336766426267,29.560265902388,29.2276562010793,29.1672688078701,29.6967428841531,29.4674788885314,29.1745522021028,29.7598219672312,29.2284102059798,28.7800015600318,29.95594014348,29.0981983916449,29.1617458759524,29.4110058847955,29.6958950956389,29.3878095761357,29.8478435742316,29.5299873161906,29.2416069629215,29.6602764864054,28.614560155286,28.4592905308524,29.486446990331,29.1460267866664,29.3313223237544,28.9670610564164,29.5784415184132,29.230177050387,29.0383329493224,29.5768244781556,29.041245222768,28.8788342759251,28.7744051007562,28.927642415305,29.5784618823834,29.0959954775072,29.8512138112028,29.4155538003108,28.8544349174105,29.6862244437347,29.3951972646793,28.8820825303571,28.8784929868356,29.0586905431191,28.9076516705835,29.7454361297035,28.9445852319194,29.5422645177394,29.2029469043417,29.3185445156834,29.5852274334033,29.3439750034029,29.6748876640419,29.2653242175622,29.7213970907485,28.957410692556,28.5262123449501,29.33431115158,28.8647891566042,29.3137528114204,29.5286431974079,29.7216094907883,28.6864574537358,29.38462987512,28.9064422087285,29.3168747473782,29.3613451959531,29.5961810419749,28.8241639522385,29.6089777270242,29.3783694422005,29.5772500012785]
["Com_6416_neg","Ethylmalonic acid",23.5472585418658,23.1218573728451,22.0385001825669,22.7028529233751,22.1363965302593,22.6739530684162,22.8336863577307,22.6997649758406,22.8719400085802,22.1437809708404,22.5537029729013,22.2672384468211,22.8324161094347,22.3072888073651,22.9781267995353,22.7216380588226,23.455155634329,22.6296915161891,23.7709110621644,22.6539980948978,22.7468169244855,22.4798600015305,22.6036512593893,22.4244596629956,22.6528183138228,22.5610330772746,22.3062573802535,22.3563956694619,23.1098647537579,22.6133159291804,22.7214999369835,22.6031552454103,23.216116533252,22.9834385496789,22.0525152098013,22.538485034517,22.4860972371397,22.7925993386593,22.6699182397525,22.715595975664,22.8092467684342,23.0627280219993,22.2054175894234,22.5590462414802,23.114990102605,22.4042851660457,22.3400714042924,22.999183862348,22.5875368587292,22.4444077098679,22.8395717133228,22.3629642635378,22.4479463294807,22.8694319108171,22.6919353385909,22.4291756737901,22.3575915596157,22.6748651741145,22.2060107119977,22.7378334337539,22.9374215726663,22.8097874700958,22.5432189868529,22.6625199318324,22.4664316897099,23.2055346635938,22.5884134663978,22.5140636344066,22.4583807442011,22.6840772505664,22.664965170955,22.5759381536059]
["Com_6459_neg","Phenylpyruvic acid",23.2486809607174,22.2653785106209,22.3109787824322,22.410023235566,21.9471872401638,22.4640147983164,22.648536257107,23.0733021595847,22.6108041516957,22.0815891273443,22.6923489100163,22.4606633387513,22.6523642922604,23.2912948003983,22.7096193901718,22.8920162248821,22.373863073395,22.7748082976154,23.4465582881592,22.5187339074589,23.1304271065821,22.0040395683315,23.5173423266117,22.9712062000896,22.598504654022,22.4455468402081,21.4251018249538,22.7778460698504,22.842274170657,22.487519500893,22.4602612952504,21.7979830684944,22.8463783565308,22.0596059936611,22.6501035561617,22.3249763143259,22.1470757582991,22.3674385697928,22.5450684734082,23.2285572555284,23.2361643742788,22.2722462914899,22.1800287559035,22.5246607560998,23.2131276511631,22.532711963404,23.0120941434579,22.967363764819,22.9410231973989,23.1391642579513,23.1248985532061,22.8992872070342,22.7811078539063,23.4600871926087,22.9611237948362,22.2401017036536,21.561407526867,22.7534127728768,22.5939964206053,22.3875015631768,22.4061156891988,22.8132966411661,22.8066634647468,23.4664517906939,22.9176619365445,23.6903711318707,21.9287678540882,22.4446973496235,21.3081215959484,23.1574249960401,22.9413323536829,22.1548832427244]
["Com_6538_neg","6-Keto-prostaglandin f1alpha",20.4555308274996,20.7159516363602,21.4410584638112,20.5433773487034,21.4123346218815,21.2458881697231,20.9680029727706,21.0847157411165,21.3885500260965,21.1120457704806,20.1859325161966,22.1097935791715,20.9561013728822,20.681158617263,21.2187806741882,20.7547116192832,20.7733412085265,20.4383557174203,23.0010344032878,23.0797139237818,20.349715738366,20.4647886508333,22.4958526150043,20.2142661764677,20.0379193962887,22.5600634611749,21.5813883105775,20.1829383629448,20.6823467039304,22.1152080108804,21.2220953212814,20.5908586726672,20.7075905830318,21.1824994252495,21.3442512532556,20.8158234417043,21.306048749024,20.9007830249725,21.4598276957175,21.0389996421771,21.0146697383493,21.3275677459002,20.4124715700709,22.44741671118,23.6419669260912,20.1950078996565,20.6277258892929,20.6821438172865,20.6133624021702,20.2173365595598,20.801111076173,20.4256341822095,20.2337125722101,23.0250685326697,23.1519379206953,20.1847165771508,20.2559883446944,22.0014439331598,20.2074944520595,20.5053926162384,22.4300539170228,21.8545389156641,21.2373782883901,21.3565389905017,21.4625479027738,20.5926494590847,22.679554345455,23.4906073088216,21.1832253876581,22.2479658800542,21.2736561160111,21.0582002882829]
["Com_6552_pos","4-Hydroxybenzoic acid",22.876338522188,23.4461315954637,22.4243682949034,21.809162949039,23.3581434030329,23.5554156723921,22.1046671700484,22.7959183731352,23.0717185973772,22.1282323227455,22.3200941254494,22.4200251839413,23.0930378908892,22.1594496312274,21.7568224715921,22.4523461465266,25.4876697241931,23.0138966453699,22.2575694584648,23.6751593312675,22.1632083229413,22.1675202319445,23.1600115223347,22.2214270370301,22.3063818462346,23.3609039526025,22.322346360447,22.9871750087669,22.2192132532456,22.4936965387406,22.1373581885882,22.285412484867,22.5459969422084,25.4295597171969,22.6640422930956,22.0080672646165,22.582113854294,22.6539242397984,22.1406388228214,23.232785048494,22.2998812475569,21.946246123664,22.3943232355173,22.3911969405734,23.6084102238387,23.5499022469903,22.4907092903818,22.3396913952139,23.9331558307781,21.9204111316409,22.6286604820741,23.0428559228339,23.223656295415,22.9558459173181,23.192458290951,22.0912879259338,22.0470988836031,22.957900530959,22.2139644614651,22.7523462191946,22.8635616775795,22.2897361670967,21.7646765899259,22.8540873647257,22.0642082703447,21.9976033614877,22.2595212391154,21.8005151606929,22.1637889403996,23.5171238249864,24.3338770162838,22.1311335105264]
["Com_6584_pos","Quinoline-4-carboxylic acid",24.6101382445795,24.563126867634,23.9078745016008,24.5880376062109,24.0588595950852,25.2062832536676,24.7356479494923,24.4027222085882,24.7090929594176,23.1831321231445,23.4613210992585,23.7798976862875,23.3471168928262,24.2173780249701,24.1943711605259,22.9096137167836,24.6060034169998,24.2805741446615,24.8860139669634,24.7489945590794,24.5074531854301,24.2275929578345,23.6863437046787,23.9199826083852,24.7211463062936,23.8059661651724,24.6079852229016,24.9925148170351,24.0009276787872,24.3721697857737,24.3457536457169,24.1459229003922,24.1937595079539,25.0194093662572,23.9761580941753,23.3782180851555,24.6215576791455,24.4812073741421,24.7969297006908,25.4774005667322,23.8375577318068,23.8885034617614,23.2546037804187,24.2068237837371,24.2825064669819,24.638102486305,23.8328044552676,23.6438229045564,24.370181884537,24.0676599693764,23.0712306873095,24.0955447160206,23.949177865763,24.7256357489974,24.9500586568033,24.0104202204621,24.3890887350076,23.4913886298903,23.6852285019765,24.4418658922223,23.477282684257,24.5437261943553,23.5852187481643,24.1143319352982,23.6405627592196,23.7765684783515,23.7926706465588,24.5108997259931,23.6184975698882,24.0095541334506,24.478698094363,23.8820971480154]
["Com_66_neg","Arachidonic acid",30.3118210097393,30.5263589252523,29.7299358910583,30.7709417066491,31.6300956417309,30.9553310937147,31.0680620342805,30.6987312093889,30.3847536053489,30.1824196621613,31.8113501046623,30.5585053709553,30.9311184162896,30.0112625514309,30.2840374004917,30.2883230259068,30.0979320358027,30.1800377225587,30.9451134195224,31.266428395979,30.8373290268111,31.1531687400328,30.7203569383064,30.73896702598,31.1142978696863,29.4835267390579,30.6740813858066,30.7794350951899,30.9041321697199,30.0627896717877,31.0359529796149,30.0494854529294,30.6478168375215,30.6780195784422,30.0142449324591,30.6474943330692,30.4235974623615,30.0089044299474,31.0014355751133,30.5167963963367,30.3761924477519,29.9979686149589,31.0566336417831,30.0502667895668,30.6880934440893,31.0623892880459,30.4926877197979,30.2527973545919,29.6855713353597,29.993959229795,29.9593822235468,30.3593698061596,30.4628972905744,30.6858256647279,30.9126465697869,30.7515523357803,31.0848514430027,29.7540924519355,31.3328388275175,30.8340012525253,29.9354761096698,29.4651183505508,30.4757120247647,29.6400965629962,30.0687133125584,30.7576518848717,30.6306024533075,30.1996084863818,31.1630775497901,31.1305674244638,30.0828476928818,30.5220355028599]
["Com_6697_pos","2-Mercaptobenzothiazole",22.9074016046981,22.424244632674,23.156267178145,24.5192401645876,22.7297009600533,23.6278298862808,23.5567190528129,22.7448580809838,23.4141155906032,23.5818309992751,22.7566872782586,21.8774420102844,22.6334713465845,23.4448767291645,22.1671549255349,23.0534991609856,23.5096822861941,22.8343501601926,22.6080449367881,23.0744679773047,22.0240677257803,23.2819442444273,22.9235481812738,22.9015713929519,23.1100458235826,22.8194766982655,23.3271693019082,23.4118932181266,23.885212450727,22.6550323833571,22.2203416304614,23.4916586978927,24.1091319291157,22.7622959140782,23.0580285863235,22.0716718618936,22.7586403672847,23.1298729643408,21.5268640184409,23.8758713019001,23.3643343085091,23.245347422117,22.3962571904679,21.4047786195193,22.8409732506147,23.7653255062021,19.2386066464262,23.141961421438,21.9273961740127,22.2007974860904,23.0753741705852,25.07458378246,23.155546131573,23.3405348303172,23.1929139706952,22.0450506916676,21.2326089157505,23.3410207015903,22.3588089231962,23.6731155829007,23.3761094518082,23.89192322861,21.7695476864584,23.7828288253091,22.5141670117558,23.9911711261071,22.3143787513487,22.2033109225606,23.379100240785,23.1504548429884,23.3214470053497,22.5507426601712]
["Com_6717_pos","3,4-Dihydroxyphenylpropionic acid",21.5617422846419,22.3485247042043,21.4582518276939,21.7166090466811,21.6725740425668,21.5782211092697,21.3550492274981,21.6123409158223,21.5060821181676,21.5542332333262,21.3885906388931,21.5659216009135,21.4024151174124,21.3702648330632,21.2182639546193,21.4546814923245,22.2664109032719,21.3111065169177,21.4476783469568,21.8327634104547,21.3481568594593,20.9999074153287,21.8878889550035,21.4826063356789,21.6827639893945,21.936032303581,21.6990736576216,21.5393282556555,21.5183373812777,21.5091508206502,21.3698154232192,21.5262946182037,22.2589161893982,22.5331427583808,21.6859913441135,21.6343679805028,21.3281368411777,22.1346520219872,21.4541871219773,21.5936893144223,21.3241196897706,21.3807849516002,21.0626860782188,21.409755376132,21.3859296110599,21.8306371656542,21.6543132286798,22.574077051978,22.4850408966075,21.2581399360192,21.7137904944779,21.9305301990135,21.388759274554,21.4509943430969,21.8352990092164,21.3061166286547,21.0902599207636,21.6325160178878,21.2033544863313,21.4758353491858,25.5160278186418,22.1846993844373,21.9948277632447,22.5707980606905,22.5742892721602,22.3617151155524,21.1639971661393,22.1053086230468,22.3641145040083,22.5163925004669,22.6340610390138,22.4062111740657]
["Com_6731_neg","Prostaglandin D2",19.9271905485106,20.3076551537026,21.1832298911745,20.1083015950348,21.0575427958418,20.980041668186,20.3730687885341,20.7628289054354,21.0801414701838,20.7276081075284,19.8319055620118,22.0274549779417,20.6676019203123,20.3025189518941,20.8270580944299,20.3791016168777,20.1896897691487,19.5397857337322,22.925797056819,23.0378160881321,19.974506178225,19.9404187052258,22.4315473083157,19.844610041388,19.6271976737945,22.1908520277333,21.3451477773842,20.092051956112,19.9302567795915,21.6730696717428,20.4191940342791,20.1917636786904,20.2847221150301,20.7861143846065,20.9886938028747,20.4518326520869,20.5594259748185,20.468216704215,21.0495515019836,20.6940042476915,20.6950807702824,20.9473148601405,19.8682893584094,22.1763774633044,23.5889864749984,20.2138565278021,20.2910301865902,19.8452746505169,20.2693853570395,19.7956743033809,20.4537819283275,19.8718097395227,20.0228875859602,22.9524993740696,23.0560690302436,19.6802868752363,19.9097626611067,21.92315081264,19.8237009287145,20.0113649261019,22.114879495286,21.604859661369,20.8209534859928,21.0216208140616,21.1032601345046,20.0590681205385,22.6177756840189,23.4371618959992,20.8304585914062,21.6235785320853,20.756426627082,20.7883745317192]
["Com_6760_pos","9,10-Dihome",22.0224495221379,22.666037041168,24.677938885986,22.8499422488341,22.2833589923896,22.3350598001734,23.1807910986141,22.1333065074643,22.0769389886278,22.5092901631398,21.9627676251464,21.8427874844574,22.4274242169617,22.7152858154111,22.9109045777756,23.5265803693479,22.026220931094,22.1214552603029,22.7166235261743,22.8004569549661,22.15100003493,21.9122619927519,22.9887248724533,21.7133328962934,22.035559718337,22.9290508155491,21.8679721637749,22.2246194735449,22.6280518941928,22.4971337060263,22.3879334520722,22.0530259791521,22.9611989121192,22.9092493330487,23.0037872824335,22.5671437479447,23.1254185592245,22.4013117026038,22.7042119603932,21.7924261429191,23.1495393786513,23.5462010581795,22.6778548060425,23.5439442642561,24.1188216469872,23.5896318576867,23.0681664949796,23.553534275625,22.3117681980044,22.1105032382522,22.6839275451468,23.8776475882493,22.4025909809012,24.1328633243777,22.7271509849422,22.7594184741936,23.1417710712339,22.9843716379273,21.858186330741,22.1323624484249,23.5543245438507,22.6102452852285,21.9434202669418,21.9860285559302,22.9414990597656,21.8444776277909,21.8037972584123,22.7239087867671,21.8159283015301,22.8821187433327,25.2217557856284,22.1945361512823]
["Com_6796_pos","Methacycline",23.3558030589198,23.6749983949584,21.5825196246932,23.5589207341282,23.9084857985877,24.1387125983102,22.8083271003002,23.106886239573,23.3593982339213,23.734739566923,23.6953730759471,23.8533024091182,22.5757018686613,23.830530928187,23.722930616552,24.7871709930174,23.2728764150334,24.0406453069834,23.9948551489623,24.5498246052957,23.9628069310425,22.5200335361766,22.4879834363502,23.8786519335356,24.357343760714,24.0705431417935,22.993840491442,24.3502254754107,24.5404344266176,22.3637331741765,23.6471535841059,23.3945905415739,22.8424671195327,22.9633691931028,23.3800976548932,22.7907447985353,24.1446525721334,23.1876404798579,23.1133326230203,23.621591246737,23.0216765021311,24.0855421340988,23.5728994716874,22.8584896065178,24.0401900656161,21.938790940135,23.965295784888,21.3633246198726,23.2106279286157,23.6651981748388,24.9022838576988,22.810204340298,23.7031498644652,22.7149483487259,25.1049271681669,24.7300909932449,23.2678720333646,23.2548230077254,22.2384712065782,24.4036652810426,23.287248740654,21.8717155681898,25.3092518888129,23.3193199870403,23.7468816630739,24.1718172217154,22.8221174239597,23.7634792737634,23.3159641834968,23.9473476690714,21.1816366009597,23.2810006507018]
["Com_68_neg","3-Indoxyl sulphate",26.9221355205827,28.8026419987357,30.6628436636757,30.3020459539171,27.8067152216147,27.2017085427028,27.6277797520089,29.8902062136399,29.5226109349144,28.883992861339,28.1957748287697,28.6995502940574,27.0897910816635,29.8839537701814,28.6375475996664,31.7483406075165,29.4067127661969,29.2362779169649,29.7119970095914,30.2978854149857,28.9139698006802,27.8780352550214,28.1515322690467,28.6976719423743,30.9192238462177,31.2602746118606,28.9444886217518,29.253419611644,29.1222110015052,29.8246690163531,30.5271654852824,31.1214638463196,30.2448909534005,29.5184844856756,30.3263589221472,29.4320567417296,29.6715160776166,27.5432382252455,29.6363801646086,29.3063983307764,30.0074462406933,30.0597095039862,29.6016853507404,29.5637321478261,29.5780113876224,31.5487424691155,30.4460528054349,30.9120898721331,29.3743458050962,29.0304079859565,30.618135654163,28.5747354309238,30.4509054947934,30.9278439962587,30.0759468741223,29.0938957732676,27.0726602668024,29.0649012783765,28.1628892973597,30.3814670550752,31.8754186700599,30.0085467382593,28.4248122862407,30.2847638345907,29.5879535285712,27.2529417357591,29.1284894287464,30.4287192058347,30.7368020651377,30.4839023011589,29.4263674000955,30.9590069442996]
["Com_6808_pos","Citrinin",19.4808152712852,19.8479009624225,19.7407851949421,19.9345729084532,19.1112986169469,19.3533862974453,19.1703573369353,19.8549620395227,19.4717015608379,19.0805511296337,19.2871267986204,19.4469266394652,19.0549182229627,19.9351363262602,19.5662383689231,19.774223825536,19.7597713986002,19.5052721559821,19.382193831966,19.5084933226526,19.3809971311761,19.4355089498973,19.4024909661787,19.3307968436048,19.5435287827005,19.5477951590045,19.7417739640777,19.4501381960101,20.1021040952641,19.5711331851287,20.4171724156508,18.8297638233797,19.3762667649703,25.3480613898512,19.9362836077061,19.8045454880998,20.1663242538987,19.1927946308786,19.7526203804318,19.3312831988656,19.3682263746079,19.2683417179804,19.4931936601682,19.5327326290019,19.5200994879264,19.8005204220172,20.1877400133313,19.3888460886326,19.9794713325095,19.2205680820386,19.6482130196243,19.5447454382043,19.653546893738,19.2220761667553,19.6873141058687,19.2545920254864,19.4864053020092,19.2581654884949,19.2093535912093,19.4052547454673,19.6295620915802,19.2107011756295,21.3105862606011,19.6355278104321,19.4327007853776,19.2671011822073,19.4649392006767,19.8066699446056,19.3374991624733,19.6637994776062,19.3672515574473,19.4720469684338]
["Com_69_neg","Deoxycholic acid",26.3048721613957,25.5937618017444,28.8122872330959,28.0630842168357,24.4238958618466,27.915808071571,25.4263971554297,26.7001774379571,27.5172602965496,26.9216453529483,26.3387897468978,27.6196449072757,25.3692252980528,27.0061130845715,28.3898469568538,29.5277599243615,27.1456276541847,27.2355370437406,30.1878761563381,26.9270327218622,26.8967671752118,26.0240678793993,27.5424087437241,27.1386170685197,28.2467052528086,27.3477973438938,25.2240797400154,25.94763831763,26.4776373527783,27.785268961348,27.9911790715742,31.1795848662886,28.242663932863,26.9267908149672,28.7057681390946,27.3755178152186,26.9111072504869,27.4630290210802,28.3209337187851,25.7926922408018,27.0457208222635,25.7557782633701,27.2403498110112,26.5474696873845,28.6607191923097,24.2943057891732,27.0244066098746,29.8627026392921,26.8159844423621,27.5636675803683,27.117395631218,28.7660249514655,26.4839335080553,29.4380037430994,28.142069855971,26.8467937864856,25.8737729508072,27.8009169530947,27.2595742495542,25.4163381594395,27.0776709222359,27.5780852670114,30.7549417282296,26.6325238339676,29.4994173335097,23.2745367034673,28.0722419475675,27.3482469783821,31.7149040150532,27.7489680357117,25.4583329151039,27.4760816116899]
["Com_6943_pos","L-Thyroxine",24.7562375623989,24.6985981887338,24.3761005083561,24.5079020005504,23.8929412737883,24.7155730247576,24.9805914467042,24.8456476748715,24.6193708424665,24.6350202500853,25.3627407999482,24.6636949995428,24.6039746118673,24.5586370633003,24.2946561499796,24.6234240699414,24.9233554206573,24.4628862928171,25.1770725727958,24.8706895932143,25.1075089850948,24.6094912063878,24.7777336280558,24.3768601483118,24.7989044413448,24.5643440635516,24.8502157347944,24.5375678327416,24.6406999229431,25.0795884271619,24.9559847463585,25.1314378790329,25.0371104805825,24.4355121790356,24.5736992644529,24.301482334259,24.1777438272424,24.5303923738357,24.7972103598334,24.6343524831661,24.6760203155179,25.0854642708021,25.2310415850773,24.9656355589478,24.5540289162302,23.5202614382588,24.7109593483324,24.3658612441154,24.8874446685883,24.4024364627366,24.8337158491687,24.8620932228252,24.6681526211929,25.1384626972086,24.4388127591731,25.3701082989349,23.1048252281049,24.4717335670901,24.350050152414,24.99080914501,24.7772876573987,25.0086546187721,24.8129441322786,24.2536964138728,25.1596979108843,24.7616256056532,24.7652915206422,24.7519317922178,24.7862777959092,24.9164901451265,24.4487622540148,25.1352782651094]
["Com_6997_pos","1,3-Dimethyluracil",23.7813584017029,23.7987014272102,24.5792980438635,23.8072040883365,23.4533332723731,23.1054075062321,23.8783006541642,24.0656457352241,23.7460758076732,23.3539143420937,23.1936167497947,23.4954438301696,24.3630840669849,22.5541683133892,23.6635008824569,23.8863178834432,25.3792200915462,22.7495501469638,23.2703558971392,23.7178288559903,23.3898816868224,23.3335959422326,24.333162140095,23.666176551965,23.3378113523184,23.9781926920055,24.3001000902926,23.9469019243308,23.2258094020717,24.3033930125255,25.1044916046627,25.2571890715507,23.8775576757855,23.5740071112186,23.6494333273957,24.1693369325421,24.1672752023243,23.0402696936576,23.5503539379829,24.0152903022438,23.7900294175433,23.7320443534226,24.0746051919985,24.3492102996726,23.6260749275617,24.8253662238065,23.6790967435777,24.785642549921,23.6473165585138,23.8938282376357,24.5417840532694,23.477835011909,24.1140034109872,23.8379196076732,24.3652327900298,23.8190094652833,23.3679601139451,22.5154109488804,23.2442846232665,23.8630609341208,23.268746456433,24.2230092175255,24.5850594905165,23.7988099999016,23.8537907415823,23.8740243503846,24.0279438268801,23.9406176469833,24.7671796953482,24.5260229393435,24.2994271262085,22.7186652501258]
["Com_702_pos","L-Pyroglutamic acid",27.3879442766059,28.6189955589494,27.546672594406,28.2712973495633,28.0728957947353,27.2613308268069,27.8023682353499,28.4587193701821,28.3679013103614,27.5617264750165,28.5699622267554,28.0711636116994,27.8355381041587,28.748449234541,28.1736034359091,28.0872360531726,28.4427592155419,27.7052190359225,27.741124776851,28.2238473628814,27.4946907745559,28.1837285788042,27.2451239831416,27.1715665130059,28.0844132684594,28.0281403815799,28.2082838336,28.7163583287845,27.9805900917549,28.3763454361625,29.2725699452291,26.4076148112291,27.9685203199793,28.1743753549434,27.2454093937865,27.8141025834994,27.6669572505368,26.9925918616243,27.8678457659147,28.0380013627302,28.6717542832918,27.587067812942,28.341029144368,29.1668803803543,27.9859490103103,27.637507434799,29.9220642532689,27.6398806421847,28.3026701314246,28.4032626613589,28.7537639486319,28.203958116828,27.7078324579861,28.12821884307,28.6688517536239,27.3721117049902,28.3046696002302,27.5524432781173,27.481147380898,28.2401347805584,27.5729669046287,28.5733872122489,29.0116130369172,27.7636395197184,28.15840889047,28.593723510733,27.8668206955453,28.6830776675725,27.7523247049456,27.7476172152227,27.8654553968119,27.6474676937596]
["Com_7035_pos","Oxytetracycline",23.5035461019388,23.8119482088525,21.7389045346566,23.5757704785826,24.0574966358957,24.2366088385718,22.8669753992364,23.1906331087154,23.3623690012198,23.841853107944,23.8202425214196,23.9637459958718,22.5018487595492,23.7480916625202,23.7925802611057,24.8955416416981,23.3114172784663,24.1369814588298,24.024739090844,24.6683448435111,24.0117767887433,22.8333505029154,22.5967121230644,23.9415913136463,24.3956551202122,24.0739189896211,22.9504756720222,24.3785187122289,24.6097241415604,22.3614879040764,23.897850046125,23.3301844400864,23.0485130112417,23.1134486429231,23.4526292718455,22.9028326624352,24.2289204023115,23.2435647533031,23.1649059973411,23.6304008092784,23.105426872487,24.2302619526549,23.6867962252869,23.0419781397252,24.0714668545063,22.086557336615,24.0760365938867,21.7302825359728,23.2448899539442,23.7464946844062,25.0131509386856,22.9149114274484,23.7131395859989,22.6847664074457,25.1996867555534,24.7956733080166,23.2390214725049,23.2355266444305,22.2425911867551,24.4161283184312,23.2734622301172,22.1787175706704,25.2349920393287,23.3379122015289,23.7964012471705,24.1806549069877,22.9675923489038,23.7646645147734,23.2932897765448,24.0373728708089,21.4607592039914,23.2891346264273]
["Com_7054_pos","3b,7b-Dihydroxy-5-androsten-17-one",23.2422123079154,23.2209314914948,22.3080575104642,23.2737566567043,22.3095552782108,22.6476763356526,22.4176236641436,22.6033596595641,22.900881884117,22.727927163766,22.5987214516822,22.6328299394973,22.3546153536704,22.4618257910598,22.539255058295,22.696006182856,23.1132047073716,23.0927385205291,22.3988392584486,22.6433742534146,22.1609311624169,23.0302048511139,25.2157293315235,22.1446211475033,22.2325245427352,22.3243448450896,22.4518124869564,23.0753179519591,22.3397511508346,23.8662009989236,22.7532078311985,22.1251025612703,22.3313507290756,23.4104630671218,22.5971838213978,22.3088661567591,22.2784100634396,22.477152759846,22.2553453700273,23.4072776720324,22.9111675979088,23.0127868644984,22.8321949470531,22.7700858934397,21.2966243893079,23.2089225534023,22.74064991095,22.6663917852423,22.2867104674664,22.5924132453793,22.5992165826151,22.5172762084665,22.7697055971397,22.616409006149,22.4285640829539,23.2959682362485,22.3758231646513,24.6448653946821,21.5732239597987,22.4567234761485,22.6656580542877,22.5813840205691,22.7131318271988,21.6206099019162,23.262195824133,24.2182915729564,22.6017192388652,22.8706144416616,22.2447355491111,22.5772053964618,22.7411384591776,22.2823196625749]
["Com_708_neg","Pyrogallol",20.8642256578078,20.4146180290282,20.883934633618,20.2704154939577,20.1709933771878,20.2307631885938,26.5904955856159,20.5474312071213,22.6136767272652,20.5821355603414,20.3910173260275,20.748673907453,20.3463239371513,20.3670476934941,20.3727045172719,20.6900843685987,20.6096517607763,20.4696489291941,21.4909596992149,20.3651510456843,20.56554845653,20.2431459601683,24.8178120679575,20.3698318639848,20.4635218368825,22.1972106864485,20.9011331188127,20.3411215637643,23.0546317799666,23.1402730394385,23.4118088706053,20.5651252759021,21.3561861162622,22.1407025496195,20.5212505882313,21.0608037156993,21.39286522391,21.0058282820147,21.9500648790336,20.2930764656577,24.9631254818381,21.0059678616267,21.1618480877763,27.2028011949072,25.7079291660654,27.6006085729462,20.5021884172047,20.890109627245,20.6973547665509,20.3917513290773,20.7740807675295,20.3980395926715,23.9926911747851,23.7491851167533,20.5283441451082,20.5522938227572,21.0075016158416,23.9215072540181,20.6441993833957,20.751361642301,22.4151598275878,20.7579063808102,20.8240396650191,21.9040720344587,26.7531244809441,20.2648398788466,20.1882608480085,22.8252294299598,21.4983424560664,20.2945720743425,20.4875356027688,26.6915550907432]
["Com_7197_pos","4-Acetamidobutyric Acid",22.8474712744445,22.2640656367085,22.1480098623621,22.4268590739365,21.7188811907229,22.1275165037387,22.0958654099551,22.2083025094555,23.6008629276772,22.9951332988995,21.9779857805707,21.6792086889649,21.8893457069212,21.8300690682827,22.3402198453991,22.1597596955039,23.6736486878451,22.3068137367015,22.0991718830514,21.9091233349477,21.9169729213195,21.7826841464026,22.5367147397566,21.5307061334432,21.6617126080642,21.7554290222467,21.8750506516494,22.2224297531766,21.9425352418124,22.2025971926645,22.1504842296872,21.6018711369264,22.6468194765103,22.2507123893311,22.1153142952472,22.1416942859504,23.1601153510463,25.1141018454367,22.627038902871,22.8399870756279,22.3469657175805,22.9639689201639,22.0745860895626,22.0840283514435,22.9177038495808,22.4349554239604,21.7132966999076,22.5154754017753,21.6641473789908,22.8092117817405,22.1350407420107,22.5669339826559,25.3362385620186,22.1447934132392,22.2225383061551,21.7966257676412,22.7870192840967,23.7820807567527,21.2677674464945,21.9541922864754,23.0636386578829,22.3866342095635,21.5678344163988,23.2028988037101,21.967198742449,22.2966774239194,23.2119599703734,22.4836201559544,22.3760271741981,23.0286080170546,22.3102331573078,21.8659512309124]
["Com_7200_neg","N-Acetylneuraminic acid",21.8017584049266,21.6829183473605,22.637837036344,22.1859902538184,22.1019078257305,22.0076632502095,22.408004355256,21.7766486531722,23.4865917566171,21.783903651471,22.3565146251482,22.3023500007298,21.805926054655,21.1670988168195,21.6401006638302,21.6282964655239,23.3886285041304,22.353408209456,22.3988279400926,22.0677726391948,22.4885819558498,22.8672051348788,22.1745698490263,22.329746360363,21.9112963043276,21.8321159704601,21.9413971462129,22.6205063145377,21.6960221007938,23.1590158700394,22.1485025512994,23.0003513153695,21.5950949290342,21.8295629412277,21.8968822165496,21.6116004219456,21.2143107842993,21.9232339644075,22.3161738921943,21.0762491381734,21.919696781239,21.7937589628831,22.2138618270295,23.7737260315711,23.1886804777663,22.8485624475877,21.5854249269335,22.2473094009678,21.6177292258784,21.8151197564955,22.3072076731147,21.8519256394394,21.7224960938129,21.7368193327061,22.0435795420381,20.3662030969045,22.5709795413425,21.2996460973595,22.5556636419114,21.8912446829734,21.8879511700377,21.8793606171343,21.305131405662,22.2174819834045,21.4877891655209,22.1652645968916,22.0426803691606,21.6991201715595,21.5434603182732,21.940856182778,22.9856580660282,22.0649524916971]
["Com_727_neg","Dodecanedioic acid",25.519128702473,26.0194381601346,26.4383344785542,25.6496501144532,26.0518068228815,25.8173397195442,26.0527222306409,25.4062486770462,25.8214592753895,25.8997897639117,26.1455286601817,25.5190300318648,25.7783915117203,25.4076390681673,25.6883375144178,25.6626641031269,27.724024977878,26.4648731252332,25.9937377186384,27.5655469685385,26.9753355800942,25.4522591398322,26.1450974471298,25.8010781743577,26.5096972653571,26.7792510505669,27.0863670039314,25.5898329228808,26.1116492223917,26.2242245014096,25.8582859709193,25.7565291409767,25.4672939732688,25.7100630149703,25.5016217644449,26.0238625415757,25.6654003361442,26.4486050960052,26.3450755570193,26.6615695306741,25.4551077751555,25.7729097671578,24.9336539027272,26.1799211607269,25.6273781289941,26.5038234159344,26.506769073196,26.1960232168251,25.5197582322158,25.5867932336496,25.6267137349661,25.706625453277,25.9404793467892,26.0510027601886,25.9214693717548,26.096230891103,25.2086021157527,25.9038365862586,26.3182045773823,26.0346152531328,26.5263009907617,26.6588042413519,26.1988804253533,25.8296824330991,25.6003586904724,25.4059609543285,26.0467144064447,26.4835175298282,26.2786139261623,26.2792515100498,26.2129666410563,26.0310628558391]
["Com_73_pos","L-Phenylalanine",32.4585244939102,32.3889671926157,32.4616593855371,32.6024269665689,32.3879798865912,32.3357431629781,32.5473922249244,32.3652789158052,32.3962700758581,32.0806560133603,32.300953631346,32.8078368695705,32.1911495824789,33.1105415492314,32.2866878594468,32.2287020540267,32.7382201460109,32.6520010551795,32.4260966843661,32.6432995686952,32.9694530159368,32.5014655185807,32.1662043959096,32.0094786674676,32.5512941596355,32.2334865543322,31.8195113813647,32.8722743164233,32.4611208259647,32.4127085111531,32.3605052813386,32.2663962224115,32.3295469140218,32.2709789978336,32.4213755904535,32.6275511756919,32.1515807382723,32.3240098181132,32.6428330232157,32.7543190820893,32.6510264800989,32.415212540042,32.2880496635893,32.4177233717587,32.6231659404031,31.9561057308634,32.7139501305661,32.3486468698279,32.3353214202175,32.1187797145883,32.2661192927963,32.4427554208086,32.4333166444103,32.5797917467943,32.6696111701973,32.4580072472533,32.2812773791115,32.110071962954,31.9006659952658,32.8137312458263,32.2543889529281,32.5876563916516,32.738071437285,32.3853736058797,32.6955406607388,33.2207636540341,32.5926488355212,32.6076924913089,32.2711239437432,32.4469689801161,32.9960812405544,32.2314507589964]
["Com_7328_pos","1-Methylhistamine",24.7180811359036,18.1665687796547,19.0765604207592,22.2815271770458,17.9002384253744,18.0990395197626,22.0484224817312,20.7300125901605,20.5593224829496,17.7239147181201,18.285164657756,18.3176392687122,19.9872627780858,18.5443920219997,17.8820816433957,23.2889304606579,20.5056793862188,21.8324538425243,19.0348944966477,20.5382257756906,18.2583777098723,22.5025252268111,23.01416803548,18.0794067791423,20.9817067962693,22.5666805334698,18.1513760313365,21.2714038775903,24.4521973511067,20.6325071002608,20.9895643789592,18.8700499889107,22.8753904627339,18.8172213345247,20.845192609149,19.9069876351012,22.693352694423,19.3480302732334,22.011621067089,23.3815136286646,22.0591385995168,20.3769046911579,21.0642786858554,18.4036973673294,20.5000138903564,18.1850093441064,20.852803527287,21.3120879541154,24.1251415413765,17.9751047538484,18.6339724420222,19.582910611521,22.7584782353934,22.3261785946329,19.3080126990813,18.1344475104509,21.1015217171516,22.6750637684176,24.366289139831,20.4679930689005,24.4709943399448,21.9174144494837,19.6157751596733,25.199571497237,24.5599056680885,18.5666767548232,19.8247802934383,21.8799506001973,18.3148058700385,18.8805288258685,19.2559491671161,20.3033174983204]
["Com_7329_pos","1-(4-Methoxyphenyl)-2-propanone",24.2083045454185,23.2972568223773,23.5094674731778,23.8710642560536,23.3988854797997,24.7469415256047,22.7485682927361,23.7246284472037,25.1244323152537,24.0081361553991,24.3276943524103,23.8175817595745,23.9349935208108,23.3415765916748,23.6915653876855,23.0805339552711,24.7928530523099,23.576425778287,23.5692057102131,24.1448690820928,23.1816618811332,22.8827473998566,23.3807134844097,23.8491791514829,23.9969932573326,24.5343656347597,24.6330876847671,24.348703333819,24.3978348321474,25.3065528643323,23.7239460013278,23.830299838356,24.8088862140934,23.5562465388655,23.5478620623749,23.7483209681917,23.0879086860557,24.5794522289531,22.4182802808954,24.4091969823526,24.856335830729,24.7352791004018,24.3927797612262,23.4513433406579,24.30075825372,23.9218672789308,22.5133124277752,24.8210575676896,23.0630381923876,22.7927931049144,23.2227199329303,24.2727519706921,23.7675143616331,23.7069392323971,24.0800501764959,24.3022046560716,24.4552083027378,23.7401872105701,25.0339786210476,24.5541435706745,24.567960652186,24.506140500992,24.4916415418531,23.2438844644434,24.837071870071,23.7120966962424,24.7666376151673,23.5509988733769,23.9603755998457,24.5995874860991,22.2771344284326,24.2949501573045]
["Com_7332_pos","Gly-Tyr",23.1902497398635,23.4298139443866,20.749980185642,21.82139219141,23.4460758974924,23.2939609853045,22.2944910314225,22.8943132117633,21.0895953862944,21.7462428603201,22.9847459456366,22.6762061798514,22.1935094322878,22.6435561891422,21.1360244492354,22.1388174005709,22.8447221872921,21.2553936015918,22.5886350816514,23.6032499836406,21.9783829993341,22.3598587201451,23.2053352301443,21.1224416327212,21.7220280021822,23.7050962419424,22.6047714716287,22.1571650954839,25.1920281841984,22.0442092254526,21.1301228786349,21.8264111368808,23.1964237256555,22.7709185601118,21.0217547534713,22.1417222493865,22.9391129511552,23.4502435170612,22.1970725569342,22.5724577056647,21.9479938705772,21.7575621590074,22.8433901364775,23.2231673830431,22.6628581099219,21.3599098229921,22.6973637268555,21.8398042294062,21.6046447578016,21.7630687295072,22.2693111558121,22.5787128646666,21.3079015771123,22.8340222856525,23.3687966465352,22.3427682588875,22.4604389818786,23.1376365427582,22.1799694004369,22.0606460382018,23.1428958793601,22.6016219020743,22.2486543293104,22.8749267938984,22.738237988016,22.3484241154153,22.7839324584055,22.1534522295704,22.3247800856173,21.9159843389051,23.0812792792982,21.3380476459502]
["Com_7348_pos","D-3-Phenyllactic acid",21.2298367895797,21.8572192425444,21.0598840785091,20.9883476972314,21.6106214484915,21.2287713178261,21.7211206026347,21.4962870435348,21.3320826111777,20.8132597825348,21.3282859237947,21.2216440241028,20.9986118795714,21.7832162169181,20.8423608708539,21.861392725928,24.684391868567,21.8440478826426,21.0706912637597,22.1198532142883,21.0908678995293,21.5786895932386,21.6807862193986,20.7721510554151,21.5873149714479,22.3237865606075,21.3457217415161,21.5397325417963,22.061105773007,21.4819282829376,21.3283517313138,21.2776802663059,21.5019228890135,25.1963825681876,21.4643537168254,23.4329521521379,21.4024951699878,21.6260354076586,21.7508702707275,21.9104930559033,21.3325882791451,20.848915848866,21.1387986551593,21.7148559920219,21.6564509945701,22.8873195731945,21.681172359275,21.3601447929723,21.1564264284676,21.0631104063967,21.1902107253806,21.8703916574243,21.8149744049043,21.2338423699782,21.5944686344024,20.9051789088823,21.1640723228835,21.6903209120612,21.3635992019205,21.1709596509855,20.512882782747,21.5455605193927,21.6628234832486,21.3527241189422,21.2142271924803,20.7930749763013,21.4503257579885,21.9205886915424,21.051534251046,21.181794209205,22.6731502831181,20.7840502400216]
["Com_7388_neg","Thromboxane B1",21.5385542892961,20.6328733671899,21.2020776092531,21.1428678841446,21.4300673063138,20.941157429734,21.254265931447,20.7575613374609,21.4360891268273,21.177210207121,20.5993214054429,21.3214056650568,21.3136553252664,20.9908526664604,20.7843082626831,21.4548999161102,21.0378616552679,21.2998680096263,20.7778472709215,21.4166128301275,19.8241740043966,20.7521374538617,21.4424936599237,19.5507908532203,21.0203491724891,22.3214228966999,20.337685727067,21.3977873317857,21.7832559868851,22.0715706103142,20.7459229222313,20.8298226747631,21.5926581019073,20.7687739925823,20.9223583875827,21.1530168152326,21.2428266499582,21.0091322669645,21.7079804163095,20.5848544200233,21.1495839739133,21.4634275328402,21.3130138668132,21.8081008673597,22.0553372633353,23.3932644250985,20.701972403895,21.1042568563777,20.7479994602189,19.6612946346206,21.4341224684883,21.0990023765869,20.6169235980627,21.0464179308679,21.2693711656575,19.7918411635915,20.0488612753443,20.9539054591625,20.7880284631526,21.2766109691947,22.4101316365388,20.1328471488149,21.3020802508575,20.5677236561537,21.5179130632744,21.2075817555384,21.3655139621056,21.7805527793465,21.3376372847448,22.7255586674964,21.7175908238417,20.9906231749946]
["Com_739_pos","4-Methylaminoantipyrine",20.9060179506176,20.4885516095397,20.3201051294912,20.097819968943,20.252069959979,20.5917036170997,20.3683154473226,29.8170761849332,20.4354075705784,19.9879379789219,20.5084555166368,20.4620282482659,20.0975789997378,20.4350103504868,20.8024015414122,20.1850215106292,20.3886591784084,20.545592011613,20.7794510608166,20.8439492002903,20.3041050477021,20.3490804138041,20.8256259768153,20.5014207632931,20.406036654458,20.2795056172347,20.1797949697132,20.5096460259588,21.0839428516101,23.22372147416,20.4758111894544,20.460897518678,20.401903234184,20.2933132908054,20.3192620791582,20.8673258437145,20.9292887541884,20.6468996913399,20.1938151904846,20.8337959797823,20.113189603075,20.2118538204815,20.1602971528142,20.4125990350693,20.2043469235731,20.274120991469,20.566994081502,20.7514315018712,20.7978231163465,20.171862928567,20.5171835130914,20.6419221528553,20.5197170607046,20.8931230355222,20.3290325724664,20.7482641241459,20.41392478625,20.2720962770589,20.5584909332968,20.585123678444,20.0833688550767,20.3482240051696,20.7860242930114,20.8329269350485,20.5670173842352,20.2738922443634,20.6425160387346,20.6348608555015,21.7829346263274,20.3446898858643,20.4012680113003,20.6486069448392]
["Com_74_neg","LPC 20:4",30.8397578886335,30.5308462460644,29.9262172376572,30.6827802355312,31.4701104794594,30.2408487192149,30.0315112852475,30.197967298477,29.9468293273316,29.4083768100439,30.9835235971884,30.1439575575908,30.3373365027132,31.338707318674,29.8648801180024,31.0903313063634,29.438875782032,30.0158587705029,30.9244052690704,30.3426215115766,30.5147061158771,30.4554240868931,29.4348711608099,29.9987286010175,31.2327310447534,30.5741175172244,30.5565555893929,30.7150414311577,31.0663867122237,30.544121508437,30.6831902096799,30.6610052504633,30.630329377714,31.1025170521178,30.1343291681734,30.9457692173704,30.8822455645663,30.4215844886156,30.3783388900344,30.361078669592,29.4360846189682,29.8202159794556,30.1046279237764,30.9895923883075,30.7738207440586,30.7145673382918,31.1588636735484,30.5086725599088,30.2920074995853,31.2561206751626,30.9511157270779,30.9726363124284,30.156045048479,30.8466487986428,30.1387921517646,30.3373939461,30.6862343469541,29.6944195062203,30.2288017959679,31.186985047991,30.3484399553267,29.9718537923677,29.245283316495,30.9977729319089,31.1626993531172,29.5130092537323,30.7827177503822,31.0986390464887,30.6717264324876,30.7379423667385,29.9687127698445,30.7831926256231]
["Com_7449_neg","Kynurenine",22.8713057919691,22.507848112371,22.180329725371,22.4613789507898,21.9178041634206,22.8505684762363,22.0982564675491,22.6069432424294,22.4491552964818,21.7926796678157,22.0939176552713,22.616321244516,22.0429007841603,22.2601749320517,22.2591388221443,21.8609372276345,22.6819392810078,22.399173684349,23.0277770872283,22.6859403413017,22.823011108392,22.2603313043248,21.7298514328344,22.5346382229162,22.6511754793156,21.9616007290156,22.0441960527935,22.5194671751915,22.4620806095715,22.7644451717285,22.7492740832784,21.9806509055558,22.5397316708229,22.5613576861623,22.4880059436705,21.9535614829434,22.5212122867998,22.4626662462452,22.5778440175484,23.3616592701123,22.3320201327177,22.6721477232315,22.1091866448484,22.94097437541,22.6247972278917,22.5834479525526,22.3547322927827,22.6896743101735,22.8967265086192,22.5096147259307,21.9624142316498,22.3069566521596,22.4552662595377,22.7654610537593,23.0919243501138,22.2652572276641,22.5837282716638,22.0286660196903,22.1921026149222,22.3220025853921,21.8364309888861,22.481003780257,22.2209656782028,22.6741612422328,22.2854198136914,22.1575293616946,21.8699167520436,22.4537101580445,21.8531120551054,22.2287461796874,22.2218042293776,22.2553982637228]
["Com_759_pos","Oleoyl ethanolamide",28.3880521110522,28.3926426253809,28.2751682910568,26.3322275751849,27.9066429285064,27.8746277364169,27.1306278298971,27.48745112854,28.5380044160627,28.1367242392395,28.3346562576061,28.9978052018713,28.7289010006284,27.9186468469736,26.1149357547884,28.0575299310057,28.7980482366447,29.7566445569067,27.2314424315298,28.1482660792101,28.0608002114993,28.337972440747,29.2997712816503,28.4431161912809,26.8730192344749,28.0727896736977,28.2711479822927,28.8134433976218,28.6201155839092,27.6382261663976,28.7489598751383,28.2353846010076,28.2705357285507,27.8930378564588,28.7815295942388,27.323994210782,28.2162072895407,27.714538489354,27.4948445302669,27.9484917160298,28.9899987968781,28.3810105675388,28.1718531785477,27.7318684984343,27.98422332757,28.2048354215808,27.1208084297057,28.2254309813226,27.1151333480651,28.9826682906908,26.3658180578162,25.8053639498958,28.749821002342,27.7161169742493,28.3677545799758,29.2483453248418,29.195241202101,29.3898195774073,27.7433806576264,28.113619979433,27.7489585505358,27.0754504853856,28.1321317726421,28.4465560642879,27.9596104702096,28.1903858029541,25.8802052431438,27.7453754787556,27.9265762003769,27.5754317987122,27.2126533331405,27.49191361308]
["Com_7699_pos","Progesterone",21.0859337089947,21.0423830624201,21.1587561280749,21.2440264799739,21.0490533255289,21.006610185106,21.1987021137101,20.9510950791001,20.7223280765331,20.7030978008273,20.9413366683317,20.6346032331028,21.1125839939367,21.0337849305568,21.1488743732305,20.8088786743027,20.8821819593893,20.6752096824751,20.7812875201308,21.0135560163767,20.8027316878904,22.1194531496715,20.9223054977145,20.7383636855348,20.9989126593042,20.0934240819833,20.8951476636705,20.8900060625785,21.1913517670894,20.8225177218942,21.3252055939736,20.9387602091813,21.285184164367,21.0525395850069,21.0305517521542,21.1723677037887,21.261867120307,21.1740625146544,21.2706589923303,20.7985829410674,20.9153140942642,21.0582667714733,20.8636823753925,21.0127625583608,20.809919980917,20.9244595739413,21.0080681836972,21.022062152854,21.0486825961822,21.1907230642449,20.9314615000668,20.7760872735725,20.78578048083,21.0027585699712,21.1728713474246,21.0516069548918,20.9371771445509,20.8131046628691,20.6994845789111,21.1489556075101,20.9226819229324,20.9580938786763,21.0680347995916,20.9815172510966,21.0204036752141,25.0464877859004,21.1147694631908,21.277741770176,21.1564858479122,21.0307319709683,20.9018373079378,20.8626810995756]
["Com_7735_pos","13,14-dihydro-15-keto-PGD2",20.6430189213393,21.2780318588551,21.4972288154051,20.82452113324,21.320006430935,21.0107672039903,21.2176744167779,20.6505921832059,20.638860057661,21.7192613361511,20.9101070429369,20.4279442114283,20.5784428812726,20.8487714720244,20.7693229280767,20.7644718760654,21.0522558548377,21.0590571114158,21.2533222508823,21.786757875366,21.0952606284664,20.615724623369,20.8100741862315,20.1671505731269,20.6360869584798,20.9193456353453,21.9423271466053,21.3316705631843,21.3643349000934,22.0902467813155,21.0615606982297,22.0489090414111,21.5359654369387,21.1132086765699,20.9608762057795,21.004429995873,21.7313842955873,20.7600335198603,22.3536019905668,20.2885250641811,20.8916631193945,20.9265245362691,20.6711520704478,20.6168637797518,20.9384788009019,22.0214325017266,20.3046073087765,20.4752529034312,21.1035571365099,21.1078888995948,20.8659161383204,21.4682765366949,20.8516073983788,21.3440906652875,21.0825373576463,20.6050258075605,20.5117493013966,21.0775639053622,20.6605556097583,20.7335050749895,21.1215422987956,20.850448482054,25.0512226819292,20.693319575856,20.4640637843753,20.7941267587807,20.5057513418578,20.5343941443329,20.2669058241452,20.8540718233462,22.3702937855807,19.7699357009552]
["Com_7775_pos","Leucylproline",21.4153843543258,21.9538262691792,21.2591726094203,22.7197007899921,21.9999576455548,21.4255601002374,22.1888516742127,21.9574050508054,21.6791822491734,21.1546336381634,21.6549546628413,22.0466111431335,21.0740628324545,21.5940754071547,21.6115827818211,21.346811452099,25.4222771876757,21.4253552027155,21.5545294048179,21.7239270152515,21.8575933490973,21.4141594991002,21.8771021006431,21.3193114572294,21.6457082146811,22.0457081776277,20.9906435429712,22.3686157642738,21.4967090423719,22.2225317324486,21.4339513449363,21.3694614546596,21.3255989558338,22.3581803539139,20.834709930587,21.2458625387961,21.8654645167035,22.131732690808,21.7409591247198,21.7303278729043,21.3167937064038,21.0406583955618,20.983270298774,22.9097661900335,21.9870919228508,21.8975431634254,20.9963515356462,21.5525385200536,21.29201602699,22.4498462420687,21.3996512857028,21.379747861957,21.7413964512936,22.0702992612054,23.0609499100876,21.3726871055506,21.4526843336102,21.1579461673836,21.4166307767481,21.5320626953766,21.5246133438538,22.3157445876208,21.15700083755,21.3331514382008,20.8483483939799,22.1179612688052,21.1743476722664,21.7707558084423,21.2423101174973,21.4837396311909,21.2495853758377,21.7897468026022]
["Com_785_neg","cis-Aconitic acid",26.5282259090893,26.5225139368933,25.4745383741743,26.3961709677586,25.6835904180866,26.5343984915278,27.1465838551668,26.0304370595971,25.6053616222504,26.6680864717493,26.8476400187188,26.0495647240442,26.4072663933271,25.6921938899215,25.9758701025063,25.2603684804132,26.337024201399,25.90539335342,26.525599873285,26.6000522584169,26.1898533125849,26.1666973776736,26.5382821747894,26.6620052770344,26.670859141122,26.2918985774147,26.3374692817789,26.3870951666638,26.3588704381227,25.4919510711368,26.6510440520487,25.3341672090948,26.1646023803024,25.6901784192892,24.9826550757399,25.7673184503681,25.9644389053285,25.4816593319429,27.4819856554496,27.2090257013184,25.9554447854884,26.3905688855557,26.0568307113726,26.3935590967055,26.4100061731042,27.1885206806081,25.4688532753022,26.6502046033907,25.7362028848927,26.2238583932721,25.5995731222018,26.4902936621966,25.7057112314462,26.3074912860292,27.0695743360703,25.8914873610587,26.2990916236961,27.0247123757353,25.5221346421885,25.6170678073006,26.0071386955286,26.051293531517,26.6791821202856,26.3443423545491,25.752299222113,26.2541516966833,26.4299838418944,25.5593305892061,25.7377811167217,26.0888115223963,26.7449930822398,25.3882739306974]
["Com_794_pos","PC (17:0/17:0)",28.6313115010948,28.8469731179211,27.8593167073035,29.1459404165078,29.1330677203961,29.2587052897063,29.1089891094753,28.8662015462592,29.2685974385779,28.6865928919339,29.417181229731,28.1771260514392,28.7560379591953,28.7264744804583,28.7776329698422,29.1457233726181,28.920203549284,27.7836267527844,27.5006444416435,28.7953889168617,28.5219819438558,28.9475689926333,28.7364965697226,28.1488927149601,29.1671113069226,28.5531920666741,28.3587143893668,27.9249347705873,28.3786152663636,28.2418163152295,28.8016080317912,28.265333088766,28.964750873459,28.7164041998503,28.9982995675765,28.726008832286,28.4317781956691,28.5491470122601,29.2153000190505,29.3349267911354,28.8916775288815,28.9436481911326,28.6598503233923,28.9157768929061,28.6041326399089,29.1621187232879,29.1919328972052,28.4010152762351,28.3242517977276,28.7405948566375,29.4321717293134,29.0810946469521,28.9844210529695,29.5562155200911,28.8739748060147,28.7988508372993,29.0770476031192,28.2814065278623,28.3837973174653,28.5252989479518,28.742348004982,28.749891773383,29.0527607175841,28.64129329009,28.5644902165806,28.3445499105975,28.659329086833,29.2233862794612,28.5589838925878,27.9222902687538,28.4932320410455,28.7815106988864]
["Com_7961_pos","Kynurenic acid",23.0005114748141,23.3255536297533,22.7873307229283,23.284508702084,24.0200663274322,23.4026224369901,23.3591552240264,23.5109831315219,23.2864069700909,22.9416004034274,23.4684644511249,23.1678062952398,23.7324071341224,23.6241108146314,22.7148457938588,23.5078701418574,24.3382965070699,24.1520694463515,23.418229042982,24.211709288028,22.8344049666255,23.3168792393131,22.8887480586688,23.1186454879783,23.3221881903843,23.7069863822212,22.3490852505143,23.9021141146495,23.4879355152778,23.2889215710502,23.0432523566174,21.4529708587267,23.6169729625622,22.7701579575561,23.2886380419593,23.3732523536854,23.9633331733385,23.7561690000587,23.5876662181484,25.0973773337913,23.4864962843873,23.5320309742316,23.5762354205516,23.2825501850113,23.6210383078396,23.8094187072404,23.3118550676661,23.4275904986199,23.0607638987432,22.4939988456737,23.5361339290732,23.1406263601882,24.3579540108192,23.8959663752815,24.6011251013347,23.1033819591545,23.2707873416173,22.9602779819655,23.3415666144958,23.6714724900675,23.6714345501007,24.7161890954244,23.4908073245971,22.9788371703534,22.667068450528,23.4903778826526,22.8595564225665,22.6966048041036,23.2911511893243,23.6105704368057,23.6472475267203,22.1614616091784]
["Com_8116_pos","PE (18:0/18:1)",23.4852193938108,23.3424413187316,23.7466719055644,23.4837588514595,22.6596112122608,23.3343127288224,23.0745891419583,23.6373506867694,23.8863142520317,23.0970837019496,22.7796283048819,22.6772166377517,22.2278540418408,22.4409611380592,23.3405298184384,23.1329777846027,22.8263306624421,20.5308388332941,23.4536871047442,23.0071467343432,21.9336038555658,23.1218236896833,22.544528808932,23.6086739102288,23.1842467411789,23.4541307614705,22.9400115998515,22.3240433037868,22.8989627917378,23.198960189561,23.2584574725817,23.2682373538267,23.2665939644523,23.8244806628101,23.0749241989048,22.8130231643319,23.4542638916393,24.9987963138268,23.8812900993754,22.3295512266886,22.9432642079359,23.5046561025301,23.3670796216098,23.147737946776,21.6494680776151,23.0101385199872,23.0364322265404,23.1761492519532,23.0831074873388,20.8372184031661,23.393359567771,22.5920042465763,22.6878214844425,20.9515007664786,22.3556023120677,23.3313224912889,22.874168841296,21.8480392316288,23.1869503898915,22.5461883238019,23.3401326796764,23.3745620246713,22.7587339918205,22.8066239814607,22.7637431971194,24.1826293815571,22.5348580574835,23.5949406326564,23.1175592042188,23.4131414586946,22.1120299365151,22.707644509027]
["Com_8123_neg","N-Acetyl-L-methionine",22.59155219552,22.2431833396621,22.2754309486043,22.0530363702996,22.1340872735103,22.0018891150899,22.5107700337408,22.579803888972,22.3421153583869,21.9397279423222,22.2829197098444,22.4963863484988,22.2661663627323,21.8074395704177,22.618873830867,22.617752303045,23.2665125832205,22.6844045798369,22.5578347406993,22.2845981715733,22.3240857398752,21.9689240075594,22.4559139166012,22.6182183895105,22.087846164173,21.968770155303,21.961178739699,22.4144614936934,22.2541580148242,23.5717104909841,22.17279075696,21.9678127531217,22.5364479218542,22.4370793298129,22.3051086681543,21.7812776274099,22.2489017911784,22.6380286542963,20.5821774036206,21.6213294056277,22.222123481053,21.8396972906808,22.4090018556509,22.8740878181431,22.5813830449593,23.0155282577294,22.3191282878941,22.4212996030799,22.0828503611434,22.1129948964069,23.0008289407316,22.3411726131873,22.6800289951058,22.7359278518087,23.1508600254039,21.7284078868759,22.0105505204562,22.2077372982747,23.1337164095897,22.2305045218403,22.4185313636047,22.5621167778416,20.7924424753655,22.8604944341745,22.1801551338963,22.5065266407569,22.8254399332332,22.3533352710679,22.2387904172916,22.6518610855507,22.6050896981851,22.2614250192585]
["Com_8145_neg","2,3,4-Trihydroxybenzoic acid",20.4504439528591,21.4536237709441,22.5900897362643,21.1781953045301,20.7894300398778,20.0875484295804,20.9779128233759,22.1892518532518,22.4131589319294,23.2334016080178,19.6636915321898,21.0375776883058,21.1604515402624,21.0020107703329,21.2584621909581,22.1260478317337,20.9188186377599,21.1273845749977,22.3412467183359,18.1759814134809,21.3574612588182,21.4836845603178,20.9582581341766,21.5246654636933,22.2702761541432,20.9992459025542,20.995192378871,19.7283946275366,21.4180834299614,20.9298693777885,19.3619848504077,21.6011687955627,21.2138725345648,22.339605915738,19.5419209939856,21.9289167443121,19.8970275564229,21.3610942312457,19.6698006492698,19.6624488459805,21.254577869942,18.9219619282289,19.4670772096082,19.7729207374891,20.9748720299586,19.7448601626606,19.9366602164158,19.6960755378001,19.7678694274488,21.3173379250821,21.0561626512319,20.2872645797981,22.0556234502085,21.2375889556393,20.892543058997,20.7932895715453,19.37003789526,20.4189228679593,21.1179911610135,22.4218987229183,21.0907569864623,21.7452405365182,21.2719699772885,22.5662849450496,19.6988471595732,21.3236630776741,20.8340798964465,20.0599387597927,20.919393547436,21.999138824015,20.6334037026256,22.2067446627593]
["Com_8160_pos","Homogentisic Acid",22.833544808502,19.7654009609663,21.6183085566146,23.315320215974,19.7493756937842,20.211136234373,22.2546574506196,23.1431370363476,22.5493899153129,21.2084081077913,20.6567094223681,22.9979481558316,20.608471602917,24.36126647293,20.0065713962607,23.2999881225349,19.8037333450856,22.7152562631143,21.4387077450554,20.0232478884455,21.6814637736609,19.8795761181402,22.9039863150302,19.587857893043,23.4135550919176,24.4025469109352,19.9038062907759,20.538925834437,20.7423352332783,20.0607602428096,19.8974126713422,20.0902880487191,20.685757307035,20.8328148587095,24.4327851273667,20.34553862084,20.1070584673926,19.8835361688821,21.2544178067069,23.0376710222252,21.8052510720939,20.3781909346932,22.2790542153723,19.9269437829521,21.593222107252,21.7005085612066,24.7938351588716,24.5425625217032,24.1717351423263,22.4212673248277,20.8662134082585,20.1946391887535,21.2124351156396,21.8777061787119,23.6552709497295,19.7093033859874,19.8892041281346,23.3684137741918,19.8427454317188,20.713286580718,23.0818290686524,19.7790183823491,19.8655477436093,19.7814352841293,23.4190471443572,22.3428809176456,20.0181393768746,23.2895283274961,19.857297278877,22.8443235176039,22.4652003372859,19.8502036064481]
["Com_8169_neg","L-Ascorbate",22.7301815435652,21.783914967351,22.1773657187319,21.7111933229035,21.7720194212419,21.9990760466048,21.5883733992614,21.7844383342852,22.1287531517651,22.0955690722323,21.5665833186776,21.6744076432921,22.01269797002,22.4024440795957,21.5358692817754,21.5267427440565,22.3756580373463,21.5766338143166,21.7755368293688,21.7211473152426,21.5182753078481,21.3641896265433,22.0013366819,21.8526546788237,21.7136701871034,22.1190987362979,22.1718131822851,21.4996922514265,22.2052015912618,21.991851735138,21.6409704616638,22.203148520673,21.763936201329,22.0379720077061,21.6534141137586,22.269816985687,22.2589831233895,22.2738486461126,21.6727902812502,21.4378409921736,22.202084741779,21.5283096044247,21.9399202550503,21.6469456969073,21.7613985875191,23.1901850449619,21.568170624375,22.1385532096932,21.6926553324913,21.8368590824196,21.6227647779652,22.3062839125781,21.7489669510662,21.9153349241188,21.8413776561159,21.8152908891238,21.3977134837267,22.0634230878108,21.6545484330955,21.8533299398765,21.5158281255177,22.5269043511297,22.1107689449236,22.2880573900889,22.0654063931097,22.172835042804,21.721809709904,21.7046677456112,21.3703847043427,22.3776100832135,21.2739103018791,22.1746952625546]
["Com_817_neg","Asp-glu",25.1703751282885,26.3536467063158,27.6062103931299,22.2108256075088,26.1782961484986,24.9103665920146,25.3001904781342,27.1868738116036,26.5328061601863,26.9423109619584,24.7879052956717,25.278856264067,24.5516113772061,23.9734373162395,24.6461772986865,26.3547032775496,25.2131902455171,25.5963220275813,26.1059361495827,22.6125585965895,25.167922528482,25.7597725757797,25.4715693905839,26.6270827401931,26.5124404481377,24.6898428448227,26.2696817664636,24.4947047387388,26.1482762091245,25.9548152527846,24.2330040145462,24.9058901820964,25.6143739356715,26.6962523759394,23.9271504446714,26.9223928020625,25.0853994712728,25.1404919993042,25.4896670607408,25.2094888479094,25.8710435708683,24.7611862881161,24.6413356475469,24.702718518538,25.5522203479217,24.6135736548537,23.9247230288601,24.0623011504773,24.1872209693352,24.8722499891036,25.2262688348021,24.0301591961072,26.8662026153378,25.5240448339262,23.9368594740587,24.4930551134276,25.0081638275753,25.5534666534507,26.4746658287423,26.5602111162043,25.2344701171047,26.344780154505,24.3103038526213,27.082419947866,24.3611271512816,24.2125215829123,24.4276766698808,25.4720119325891,25.7836186741517,26.1020578807583,25.5793486232117,26.5348236902707]
["Com_8233_pos","5-oxoproline",21.2504282003954,21.6796546365256,21.3787173501071,21.5473494254383,21.4802285695453,21.4919066631766,21.6858002228832,21.678241159649,21.3461040393474,21.5520668009679,21.3710192890697,21.3236571152498,21.3770964239228,21.6037323789179,21.4229603244632,22.2105969332863,21.6467097782393,21.696058390513,21.4056214722411,21.3787733899081,21.6022208296739,21.4118645631709,21.5601669516946,21.4874305836936,21.4298190660921,21.4989653080393,21.7956759335949,21.6460534892104,21.4700290786105,21.8777189117916,21.5218279317699,21.7437864976833,21.3996893141261,21.787030444599,21.6966319976479,21.6302298731757,21.6420055865759,21.5921918018249,21.9047481663176,21.5197520553105,21.4343219674287,21.4071109252765,21.3170250750375,21.4687327578713,21.4231451536414,21.7614918228278,21.8188646669137,21.5845475358842,21.6066060814111,21.8865513629935,21.7508990278372,21.4361168943234,21.6788038117347,21.6480025101807,21.6186205441181,21.5295262496073,21.469630399091,21.4488755226876,21.2847101468264,21.6234228796477,21.7139448670096,21.7457602858006,21.5206360445133,21.492801863379,21.2442455254247,21.5600519360029,21.5494825350078,21.9366263771396,21.5506563699038,21.2770057279525,24.8136608236561,21.3720158744424]
["Com_8262_pos","Estrone",20.577111535631,23.1328325987157,22.310555474251,22.5797595670147,23.7592743531764,23.5990081156341,23.3842550630417,22.8447376025693,22.672996290587,22.0413474182174,22.8674755715166,22.3176422702821,21.9852404180966,21.9514498371464,23.9436548962455,23.9627569288992,22.4771844593038,23.5063685966485,23.6354090143114,24.9632324782568,19.7278135528533,19.8965959891682,23.3070357689826,21.2752032001345,20.4581826957921,23.8070854511824,23.0840791882624,22.5616085830745,23.3481833778163,20.4605081119867,21.8719035983483,18.9986304907384,23.9066419808337,22.6905022847233,24.6532958590447,22.5163666610092,22.8190785366944,22.8682512702315,24.0193336421961,22.3697373312829,22.8135107501712,22.747613516349,22.8967202745652,22.7274770638099,24.548522543494,23.1829080627851,22.5854272110463,23.0718868215227,20.3277819008325,20.963138210339,23.1072817817985,22.1627766021986,21.8153075015288,22.0630363890324,23.8430397816317,22.9206038348309,21.5542626164865,21.9681256621009,20.8447668713581,19.5867340781919,22.6704970263084,20.6034177954759,22.4960872510067,19.6394923446017,22.1048367863373,21.1961444908947,23.4751820313163,22.6113582615546,20.0722493148069,22.7170631381787,22.211822542158,21.2739544749003]
["Com_8267_pos","gamma-Glutamyltyrosine",23.9607960210371,23.8900788984192,23.8072690549527,23.9648721742063,23.6158904507199,23.7779788614918,24.6349045384172,24.4787833330541,24.1047018447483,23.7188289240994,23.8008174969309,23.879344197556,23.5019998311463,24.1696669096001,23.7848070469291,24.1436715310414,24.5997242682269,24.4675971363174,24.5993863841978,24.3368100340614,24.4931550364986,23.4008931121149,24.0186284078701,23.4167874865823,24.0610600497091,24.5580155374395,23.2943330001019,24.4903768751036,24.124837146189,23.8763997807269,24.0849421702437,23.5479999719912,23.972605645248,23.4064333129093,24.0777333432771,23.9231914968802,23.7926659426081,24.1448106899223,24.5755371043123,24.5902980460033,24.4729637409165,23.9400070960365,24.1967469843629,23.9084404070638,24.4871356073495,23.8437574453781,24.2988680709105,24.4341140850197,24.0285224514068,24.0280894018652,24.9169965073914,24.0221413725316,24.2393945386814,24.6756753410203,24.5781923738504,23.8315537905946,23.2971376156104,23.8905917362289,23.1372892474738,23.908948334858,24.7566258467263,25.1516962095772,24.0813345485905,23.5400941881184,24.3819813000552,24.2112440431275,24.1347410155672,24.2003774572971,23.5930387852103,24.5081766194135,24.6508482487055,23.4269910918218]
["Com_8283_neg","Caffeic acid",22.26344551363,21.9518374372453,22.3126550135298,21.9441628195992,21.469074458851,21.5750549057902,22.501993379909,22.1580491851799,22.1042189164873,21.5098646443088,22.0964917367739,22.1167106494413,21.9982928543612,22.4672588172652,21.8725343338886,22.4026401408703,22.1898372788681,22.4238375696888,22.5140345747444,22.0504817749717,23.001953902147,21.6876460412467,22.6018567256027,22.0586233804209,22.2216508962444,22.4167547065465,21.5107835169798,21.9226349793073,21.9939041418107,22.0424688115901,21.564588211343,22.0987413185462,22.0478191389723,22.02216234786,22.3941624686943,21.7633127943853,21.8045398411824,22.0158627718501,21.3813027089019,21.9350914343671,22.3527542730091,21.6609966985937,22.2212950044617,21.8253538121673,22.433248534899,21.8861524874271,22.030067960587,22.578873173406,22.0970418208048,22.024051278432,22.5847678107916,22.1316969673616,22.1142834257749,22.4931265654518,22.2620686979263,21.862235787366,21.4823217372069,22.1389911728315,21.939381977456,22.0861998235603,22.6695899485084,22.4875763035294,21.6826826004507,22.212305606234,22.2351786258427,22.3921292762977,21.640139347873,21.9016633538517,21.8737311188644,22.5333843915141,22.9541302856463,21.9231873761231]
["Com_835_pos","Cefdinir",21.1193307545738,20.9712796500285,20.3699188219885,21.1235743852629,20.7670977065169,20.9034054429487,29.4648345295952,20.8680027745673,21.1071139182475,20.6882855905194,20.7624607230635,20.8956457144012,20.726151309083,21.1488996390241,20.6900182448484,20.9680027814571,21.0705699494711,21.1344821185102,21.1010339709836,21.0970511221138,21.1280834183575,20.5173611973856,20.6843176444836,20.6564440497819,21.0924759841778,20.8911593570934,20.6182228954002,21.308860644346,21.2642285517102,20.8690063885855,21.1246517523808,20.6572966968046,20.8689500326104,20.8784424785904,20.7473126303644,21.0218244783898,21.012446356132,21.2763651011845,21.357692667958,20.510034902228,21.1416059831227,21.3891768541778,21.0155779779934,20.8437841210959,21.4804830987129,20.1564643167628,21.257986138316,21.1619996980342,21.3749053749946,20.5760834988205,20.9574640596449,21.0259685078565,21.1881527489709,21.1777778860205,21.181167195062,21.101405404658,20.5885166182835,20.815466702806,20.2784309509296,21.2434135641684,20.9127411102963,21.6287948071106,20.8042462856519,21.1599878160651,21.2543759629295,21.3468103247929,20.8639218885886,21.375383143786,20.7430006210778,21.179401577984,20.9778264605414,20.8403575423431]
["Com_8399_neg","Cystine",22.0773740264824,22.1193972873135,22.0192373757225,22.0622453502749,22.0621226004846,21.5069275781871,22.4986136245855,22.818303859801,22.4794888419624,21.6265086343963,22.7655671631098,22.6169387415482,22.2872383408537,22.0914548629187,22.1967928268208,23.0605903284653,22.7467194235222,22.3433389712046,22.9646949793675,22.5423419177025,22.2731098245984,22.6758946213972,22.1466635944033,22.5162681096208,22.4824294480299,22.9027512253231,21.7816015150261,22.8918481203086,22.5547473759022,22.8619759265942,22.247237114915,21.6200066492426,22.7504077932828,22.0729803040115,22.5998967202944,22.5431283395994,22.6724347193794,22.1884315847316,22.67773583165,22.5253627186779,22.6081326565482,22.0373615601402,23.1088902256611,22.7256824206982,22.8865465310096,22.9920856209819,22.4040986129519,23.2010344819748,22.5469665869977,22.8481502234255,22.6375682972146,22.30150070016,22.8316605886213,22.6415843271311,22.5387098542612,21.9018353757085,22.5324047299485,22.2630148584399,22.641064274646,22.9376856995272,23.2067969368386,22.7139678821012,22.6267685107937,23.0405401141674,22.4354354282641,22.0603300387069,23.209117613156,22.2373466555077,23.0961261604099,23.0299068499027,22.0152715043442,22.6909089669942]
["Com_8402_neg","Dl-Lanthionine",19.9288635250632,18.7182296645346,19.0643712946251,20.7374489839236,18.749303827683,19.4053332409803,19.2241536357801,19.3976442705455,19.5868315568803,19.606936127727,19.0384797691381,19.5854705008562,18.2548969267449,20.9208405848633,20.9001474740626,21.009059020514,19.3946910973128,19.8601454794408,19.0793286785615,20.2115889164766,19.9558957612954,18.7518686198098,19.1010578980338,18.749300274791,19.2604934023509,20.6102721049306,18.8304984896958,18.5683002741277,21.7233128361071,20.4120675369115,20.6494191319085,19.0532121589632,19.4601943045255,22.7003544369912,19.690740889902,20.6322274823315,22.3405318375893,19.4513257685238,23.1814327780487,18.989515334853,19.0330433619789,18.7548192734885,19.2659470589605,19.1971536585499,19.2470514237194,19.9043433866064,20.1396743607779,19.9571452329252,20.6294249216609,19.3608620034652,19.1451988012137,18.9772082076732,20.8917469198097,19.3867926351429,19.3424693564397,18.9368059671336,19.0196757636815,18.9996738061467,19.2612334861069,18.9600522701432,23.2158226278687,20.0021145681378,19.0224390638442,19.2731044028237,19.4680941716376,18.9032348403586,19.0771637283696,18.895467550443,19.7669714509069,19.7507669526497,19.4230254339031,20.2066367631441]
["Com_8427_neg","UDP",18.1908670673689,18.4314131549779,18.6391217661059,18.2362624370229,18.2000802313142,18.461658599174,20.4277153036019,18.7474232542937,18.665827055511,18.0320755739259,18.5025024186285,18.1254162620091,18.2896076473484,18.5006620040081,19.346195419517,18.3134583218206,18.4396728456405,18.4300487537195,18.4462409158924,18.3677600837067,18.6976763214802,18.0858872858786,19.0708694453058,18.4358661153846,19.0863006297117,18.5662657024984,18.029025283825,18.4730426761364,18.9725920427573,19.1549886545037,19.0937340232233,18.3258155575935,18.582608232792,18.7870709305812,18.1100351329353,18.5773217674817,18.238322706945,18.121008388923,18.9587085593672,18.8576611562438,19.529336392962,18.5525639179281,18.2187614895538,21.2965622686907,20.0419902196024,23.1305762734159,18.5769793324459,18.2912941638138,18.0196948917313,18.4711647230903,18.624526046068,18.4276548539195,19.1656614592513,19.0928591065614,18.6732280980406,18.2476287740684,18.3402831146876,19.0494568103618,18.869122480726,18.6714047174746,18.2626003388819,18.4080185385892,17.9234719891258,18.3534716331456,20.8583656270528,18.4439838883834,17.9608486416647,18.7831761526804,18.1864819023935,18.1759255070623,17.5687903918934,19.9931680057253]
["Com_8432_pos","Gatifloxacin",19.9350605798926,19.8206862545937,19.1865689796068,19.8133069387394,19.4700620823166,19.7404267096354,19.8557055758861,19.6280417367118,19.794638611624,19.385803839878,19.3709086328226,19.518190184276,19.3665304475416,19.8530312564199,19.3487846505846,19.6075663648783,19.77117206057,19.8571525629609,19.8462561083607,19.7613242646601,19.8719669994932,19.1976183629351,19.2879950887424,19.3951078203419,19.7440268907013,19.5959870997372,19.410849547805,20.0102536448893,20.0122383307933,19.5461240816156,19.8122635564398,19.4592283560978,19.6773929362081,19.7313990171646,19.5055301902155,19.7914474937375,19.716424599252,20.0011929011789,20.1289187750032,19.3797234980375,19.9201592888132,20.0365048133969,19.6771045304942,19.6034155958156,20.0775047839617,18.8560332295084,19.90909633442,19.928774428128,20.0476222918913,19.24781077915,23.7752152635696,19.7477108123674,19.8398735288781,19.8387539344294,19.8475579833313,19.769837338659,19.3208260466644,19.5753605444908,18.96206399521,19.9908895527581,25.0472354157119,20.3966990394072,19.4882763778212,19.8819861676126,19.9189298949139,20.1821900838086,19.593222658285,20.0197112410888,19.3874647109013,19.9047861479592,19.6394741169726,19.5262319673508]
["Com_8433_pos","(+)-alpha-Lipoic acid",24.3531694321932,24.4923785423113,23.9022879676518,24.292901630194,23.8188992756213,24.4468940599366,23.9856423819704,24.1064107172638,24.2898434012136,24.2000411198532,24.3207858575782,24.540978220682,24.5722701892058,24.433230422018,24.2016104436723,24.1656072796013,24.1211314984169,24.5796409693778,23.7343139318458,24.3963074939846,24.7387404311367,24.14264476735,23.8358189779467,24.1949409522517,24.6351351429914,24.0442615094286,24.3809768021496,24.9495968156115,24.4620939336279,24.2196167378054,24.1530351885736,23.2940562500346,24.5793802935003,23.9299914984033,24.1524086712713,24.1657100181319,23.937964498352,24.607183831706,24.0871242862567,24.0885038015452,24.0530370852871,23.6643243276716,24.3976740174109,24.5309868274024,23.9539864993761,23.7494654330719,24.4092322203606,24.4895782936908,24.2958810451741,23.9890331886707,23.9473894938913,23.8921348817483,24.5815536581295,23.9448896793057,24.5844225903076,24.3446359841079,24.0650352277296,24.5676242591519,23.7093845162622,24.779578029776,23.7211580279398,25.1130810222474,24.0889885069484,24.3341325969269,24.0059785019037,24.7674953016508,24.1868003054117,24.7088460020535,23.8829560131113,24.23036966358,24.5111028766131,23.4880674421542]
["Com_8450_pos","Etiocholanolone",22.6001128831897,24.2948033479446,22.8636029881806,23.7521933061887,22.7738715566621,23.3441672807495,23.2140795887745,23.085833740922,24.1962015270535,23.2401673149317,23.3401312110193,22.5755152584823,22.7099151909425,23.6546399451181,22.5679315940289,23.6906228312609,25.1291733880898,24.1649506007391,23.5245193872417,24.4814634290175,22.6576532779555,22.927344122343,23.1630694330415,23.2072416435945,23.7345872783693,24.2040769151805,23.2869437932231,24.1537146925774,23.2497574691041,24.6690902424769,24.3408159993896,22.7469131642937,22.7856001305797,23.4503622850712,23.1355410082058,23.5548111936207,23.7450422441876,23.7770956089898,23.3413233527536,22.7232348359434,24.350610217727,23.871513686968,23.3933756339926,24.0061491920481,23.0571486895692,24.7077836564336,23.8980526872391,23.6024197027227,23.4197584931085,22.5437192113647,23.7087982868838,22.4071520004498,24.2249947685292,23.9724360348202,23.8464377467439,22.8397660161973,22.9182562723141,23.0803928127505,22.7485442927054,24.0053857458811,23.8309014759336,23.5516252926593,22.7697346468053,23.4641081453861,23.6838479506204,24.847514545966,23.0535974258932,23.8716437212719,23.1912844199484,24.1901379173811,23.4015341507418,23.5952360646007]
["Com_855_pos","Prolylleucine",25.2497237141728,25.6193786044217,24.8119222997483,25.6229001779796,26.936504429362,25.7769920379796,25.5238868601995,26.3909971981368,25.3489069605392,24.3949869930665,26.3448198714323,25.7160297555049,25.8274973434121,25.1066439025572,25.4697511718996,25.6651729794492,26.0578302267482,25.9029817271793,26.476313914767,26.1619071199365,24.3630496846851,25.082748008194,26.090232128457,24.5269497250415,25.3719343945966,25.7891863073122,24.9700112300115,25.8150218426757,24.8447762896179,25.9513546457123,26.0224595842855,25.4175294603004,25.5001665991912,26.2330903883551,25.1756376635934,25.3908479916734,25.730547889727,25.4640467314693,25.3956075971853,26.2370717325858,25.2055659978512,24.8327543985655,25.7754309242427,25.1166575188014,25.3283622282768,25.925897710994,25.569875579325,25.8505246170738,25.4996317312388,25.494231396825,25.7227721078283,25.1288312407612,26.2354625971208,25.6656468714102,25.3911046795628,24.9044290449461,24.5354502201099,25.2037189055908,25.3796088682934,25.5186736317942,25.6889179683625,25.0160804807339,25.2212974354649,25.5657692359789,25.0474019855124,29.2871795342733,25.9062102337337,25.6045489479087,25.1110965787265,25.7445951945531,24.7774488699334,24.9625397850313]
["Com_8553_neg","Orotidine 5'-monophosphate",21.8724494543335,21.8240247200335,22.0574517050621,22.1201906764953,22.1176741982219,21.9005752217596,22.3084792917894,22.3591162173779,22.2639108764257,21.9743275544127,22.021436407465,22.2688373755263,22.3487334070064,22.1354646177173,22.1356929007151,22.5515012915549,22.1172955884978,22.5871083313035,22.1038582703585,22.0654587923331,22.4170864665783,22.2130780601359,21.9880832448139,22.6055488527356,22.3205057300555,22.4217633058393,22.0575059372149,21.8834397456898,20.9450741218387,22.1431942214714,21.8462844052241,21.9151891131982,22.3681475108598,22.3264903618243,22.0909766587511,22.1318757948633,21.9722642625548,22.2669620601746,22.2261324261702,22.0459567814134,22.1967789993893,22.3710826020348,22.4118690814432,22.4752012761116,22.0276099252251,22.2307889983162,22.2036141181929,22.2160642151066,22.0732112482848,22.563487672516,22.5201873253493,21.9698993987885,23.1100849023808,22.0956124242996,22.1679634644231,21.9412373314126,21.8982848664492,21.7201635960838,23.3742952041821,22.1409453733849,22.3365747481361,22.444169827211,22.1219496304708,22.1566609867269,21.9960033286595,21.9741775287552,21.7284925378111,22.0056676986397,21.9547697487395,21.8134042300668,21.5891429045771,22.3591666788127]
["Com_8569_neg","LPA 18:0",22.9858247909896,21.8777176650705,22.3059657868455,22.4073032698617,22.0076851817567,21.8946566448952,21.441484921298,21.8680618115481,21.8574958167744,21.2168411623544,20.5863968098204,21.7000945414324,21.9041596720343,22.7020497773853,21.8695170759614,22.3948046148942,22.1838151592867,22.0746021118732,22.1271280247719,21.5767282578815,21.9125395681386,22.1527074830261,20.9858993429347,21.1645871002004,22.0400493923228,22.6037848275694,21.6577926108885,22.1274185966616,22.7067687243302,22.8893240119051,22.0699697376438,21.9181754906236,22.5722070027709,22.4596355226179,22.4299698579282,22.2977087937221,23.2257756508548,23.0368833069583,21.7125379108369,21.7574244089522,22.0754132788394,22.6266394330332,22.1871663996815,22.9735082801804,21.5656798948138,21.676364784613,23.356401816218,21.895941398035,22.7684599660956,22.5900016174785,22.3346294928262,22.8611336583391,22.1900564894774,22.5732459139826,22.1971090764426,21.9528090307965,22.6060872362165,22.1380813238331,21.3745517426544,22.7642276997912,22.0042595752927,22.4289018466623,21.5640338151228,22.9420975357867,22.8567174993469,21.272868120881,22.2264427292159,23.0313476261334,21.9450341461642,22.3130851810087,22.1032050678503,22.721101005521]
["Com_860_neg","4-Methoxycinnamic Acid",20.29739204153,19.300393335542,20.3520211325198,19.227730262305,19.4326426904381,19.240890023174,20.9235173701761,19.8809778443126,20.7478020793249,20.2559369549422,19.2983378054238,19.6182460361084,19.23568577827,19.4671891769519,19.3490439965904,19.7453661736341,22.5458792037115,19.955375545325,19.5702739173784,19.2159813372438,19.6110353860427,18.680393541643,19.6982577565132,19.54103425046,19.1912495981936,19.6658728335842,19.3311291468684,19.4383442800498,21.1909586260187,19.7316590438228,19.4360278370227,19.5080378358682,19.8963844239765,19.5644733267334,20.876683355893,19.7657478800081,19.1510622441798,27.5044853516703,19.6062746132873,19.2890499770508,19.7942784301993,20.095961088567,19.622285985941,20.8142572763762,19.4761885087645,19.7741840730524,19.7820547554734,19.5228368243046,19.6292371921182,18.8381794356415,20.6365088371356,19.3676252989846,22.9523001064236,19.7169504674998,20.3541318329254,18.9473456348074,19.2959949208754,20.0829251251869,19.2330893035258,19.6649068002596,19.1818030811849,19.9958082838466,19.5759239532378,19.5355432918346,21.2390728908484,19.1994337561218,20.0602643535339,19.8680667235928,20.1880730109812,19.2728545361782,19.6294973151566,19.9886471151751]
["Com_8622_neg","gamma-Glutamylmethionine",22.1288380124171,22.1728704058142,21.9428137836614,22.0727616489192,22.1646661151052,21.8790213313479,22.4597348295841,22.0561092906235,21.9177537168767,21.2455600796561,22.1154571206045,22.762753977146,21.979866039263,22.7757921100999,21.8031845110527,23.2013380830548,21.4298113373095,22.1516250289354,22.4322309206803,22.502173132048,22.7015748017098,21.2602244740249,21.7141661744692,21.6375821888194,22.6871304592665,20.907175180022,21.1128593262182,22.7688146562435,22.2097847616708,21.6278584932534,21.772106655824,21.6169997061566,21.6677033477534,22.360850323533,22.4166449328367,21.7874017747533,21.5726724792031,22.2445052187226,22.2274476814976,22.1287426992059,22.1839730444596,22.1488007803623,21.8998880141944,22.4475513547009,22.4868750752242,21.3354320109784,21.5793272445034,22.5597691694977,22.7165582368,22.2621239586222,22.4293504065941,21.914491636409,21.9881839368558,22.3396467429521,22.2459801355843,21.430977281572,21.4001089249177,21.8426517013905,21.2446632501019,22.1531183658213,22.3075072670546,22.6345604487977,21.8290252562981,22.3075887829973,22.2768585004406,23.113488927666,22.8653196934213,22.5844577979253,21.2170160268424,22.3157318697453,22.5568552736115,22.0235210843029]
["Com_8745_neg","Torasemide",16.7942818056457,17.8969628101321,18.8219792226232,19.4831730271443,18.342797599261,16.5320900430105,16.8968462145596,19.9151714303104,17.9986687416204,18.2821530647978,18.3613787704265,18.5426156539621,17.8320897030392,18.3558988009956,18.831901985766,17.4274181661304,19.9252280368063,19.8159054661541,19.2274081786579,19.8300214728834,18.9014311719988,19.0315005443565,16.497971765501,18.4347934535516,19.3921248193345,18.9562248060428,19.0654259951067,17.5286088768652,19.0383576008271,20.3909962711703,20.5619857081361,19.7110759019118,17.6617552980565,17.8904451477066,16.8024490653821,19.2018066513324,19.611334666333,16.8478183503028,19.7919973154153,19.6179623468853,19.4201440971955,18.9732303450937,18.5515429002857,18.8528885139735,17.6001599142188,20.5788131913267,18.47645058648,17.996587531524,18.8226064930361,19.2523893922263,17.0846694150223,18.6449592834858,20.3156004921175,20.6917685321445,19.5151655931874,19.5471065200131,17.9079813375372,19.1878446014032,18.5414696197571,20.267180432934,18.4137902945564,20.0733646944557,18.2592402814961,20.1586364148136,18.8108097384072,18.4950890982587,18.6196261093787,20.6031236822801,20.4337049996375,16.8424603486455,19.7710102269279,17.8192746494249]
["Com_8762_neg","2-(3,4-dimethoxyphenyl)ethanamine",21.1221361481818,21.8921106520799,21.932024302407,21.3696062771564,19.1268564068301,19.3661802237722,21.5193990042133,20.5253229594569,20.6289959786288,21.6321873503195,19.789287564755,21.4415595921823,18.6202902166845,21.3698540796431,19.1118639598356,21.7827421343082,21.8384245906203,21.7436841678954,20.5805500348872,21.5846663634428,20.3011731397117,19.1572940588843,21.0254934531185,20.2506843964332,20.9466629941454,21.2303356799322,19.9198987040745,21.0797822056316,22.461125783583,20.8785694781972,21.4227912433249,18.6648701336695,20.4322646584018,21.5710384195789,22.1594198752966,21.8639983244689,23.1821180372676,21.525174642855,21.6430720682439,20.5018546131517,20.818059750478,22.9272958139309,21.1671928057559,23.1163996714446,21.5514068556624,21.5192514990524,20.196211931739,20.4934205707101,21.8225558532367,19.1704891294915,19.9012635971182,21.8045794388537,21.7689287376672,22.2303990699429,21.6257547036698,21.8384413646591,19.6536349762812,20.4950114483963,19.3172054234706,22.6196123536286,21.3294145277858,21.6884572901986,18.430784769412,22.0350544847957,21.3434896374962,20.3034469650689,19.4017691142362,22.1947694444459,19.1039886275992,21.263919074706,20.5309577427599,20.1397007798145]
["Com_88_neg","Stearic acid",30.1912978602222,30.3611387111217,30.4268060075487,30.5748996947896,30.9311097003142,30.470671243184,30.4481906137891,30.6840310223117,30.1856036101984,30.4181828708182,31.2423848469424,30.3192568126983,30.7743554898011,29.1268192825388,30.2169208698432,29.9733394283188,30.3373533554634,30.3491307969986,30.4187190029333,30.3903411551501,31.0439240571993,30.8195687530873,30.791094811324,30.6080324353476,30.5964909201021,29.9541234683475,30.9592325721994,30.6005281863154,30.7295647364879,29.6091182155391,30.2875782818843,29.6148185190179,30.4903105803455,30.2192681284514,30.7044057075599,30.5247100151702,30.428877649319,30.1512528566734,30.5653500844049,30.4137898317703,30.5202791025879,30.6114975797523,30.3055069564025,29.8708179908166,30.5241791940471,31.0291637450528,30.4124129961581,30.4555738497828,30.1919825949751,29.8378825890701,30.3837803037138,31.152542139864,31.0771217350892,29.7042760726026,30.3984297219195,31.05071080484,30.6200425155776,30.0032929945484,30.9858832217469,30.2865671932214,30.1175401582825,29.48285390899,30.7210152660684,29.5453716676148,30.142145276516,30.4364202470832,30.2063851513671,29.782371742172,30.6889137352648,30.2814688076618,30.2622242668735,30.5345054733017]
["Com_882_pos","Palmitoylcarnitine",28.2932992921385,28.0765147937715,26.6226349605808,28.4159936989116,27.8329030298737,27.9174909006162,28.6392670906947,28.127423552006,28.1599235858453,28.1197421053472,29.3344721640059,27.6403359346747,28.2427619854479,27.4562652071894,27.6766939477136,28.3375072463055,28.6139285175647,27.9303417226644,28.5222369052364,28.4234380798233,28.0903733870852,28.6051292448631,28.2553245414715,28.0164847365036,28.2135773149897,27.9871577873391,28.3945500425933,28.893791303206,28.2552032224624,28.0564354160022,28.1767251312937,27.2904479946508,28.2210633992529,27.9762447074503,27.5049385312886,28.2531886168369,28.2463648305147,27.1063403185353,28.3176473687739,28.622123317071,28.1628190986189,28.2334514791217,28.2908474189529,28.0645389882695,28.435036364857,28.3379966999911,28.1231532314774,27.8681796085853,28.2713258934414,27.6343264697454,28.7644939816023,28.4477584867008,28.6456876560231,28.5119499165378,28.1113807811044,28.2034730555248,28.491096858223,27.4450731361994,28.5545490631257,28.0658718177881,27.8083352020782,26.8005982216084,28.9819475429573,28.4940089837466,28.1197972664771,28.1253932021932,28.6518787665897,27.7753660182686,28.3557056893677,28.1755996227874,27.719721588209,28.6536959719077]
["Com_8856_neg","Hydrocortisone acetate",20.8993190367806,19.1964097640453,21.3635083411003,21.1750138616737,21.4845131380433,17.3932307490678,20.4130319831991,17.5573738729056,20.8294629386494,22.9173116416222,17.8661322188857,17.525496713764,17.9746054047743,17.4896704985995,21.4609179200767,21.0225773039715,18.6300016320543,19.6844332960043,21.6654147590623,20.2902476393088,17.7762610100823,17.6527784589429,22.955085773805,18.5616834825912,20.9169331103011,22.5721585896704,19.6912223165975,21.1088652026005,20.0247861424838,18.0092962187011,19.0680099392189,22.6647471952528,20.6273488976444,19.4393070195471,19.3907401869009,21.2355696538978,20.8127986249554,20.8135657993667,20.3398907696537,20.8309396125702,20.3873408855858,22.4949629955312,21.6942744006898,18.6488356420153,21.483922315103,21.2294202368786,19.5414034107235,19.4680108408026,19.3777321967151,19.5511130352163,19.6738393002334,17.8586262589848,18.8701218127167,21.8484160839389,20.6000839948423,21.9314034697594,18.6258468587348,19.9968001799309,21.8927731767531,20.0376076297835,22.9754564966992,20.2320323033431,21.0574715612685,20.7368462899592,20.1460051720524,19.0860769548582,19.6314461535161,19.5784083147158,21.0720053875841,22.0899583081923,19.8862053952086,20.4687798059379]
["Com_8905_neg","LPC 22:1",20.2277152514804,19.528480855044,19.4212928210209,20.4640862739968,19.5018675878642,20.3192913815681,19.4230095343098,19.5459599222351,21.0650448152933,20.0946953088376,19.4994583088341,19.9469101756408,20.4556542154339,20.4591258528667,19.1423428063175,20.228909761268,19.6878852887796,21.4664200701205,21.0815209806988,19.9898452730012,20.0530699075234,20.175509001313,19.1928708888309,19.6892272003042,19.5350948482536,20.6392344034941,20.2822553582437,19.6700499583511,20.2496249019339,20.6022457101299,20.1256894222291,21.7301290657763,19.9458933511211,20.7019848427984,19.8357523160083,20.1197416985162,20.237856423808,19.9620975582643,19.6534830693589,20.0190195227184,20.2217200892788,20.6510763499057,19.745709579589,23.3504016363999,20.5905821325252,20.28946522119,20.0345593320279,19.8551082685126,21.0817647273866,20.5578754047033,20.1462701098019,20.0054602488622,21.1979332741729,20.5244291846961,20.5072521874106,19.9733480950707,19.7772169380236,19.0960407307129,19.9672565853682,20.3411053660305,20.9773356019124,19.9573931376472,19.9397950569484,20.0975122147317,19.9899442914399,19.2895917329381,20.3712118113947,21.3013664670771,19.8427450311106,20.6122243433455,20.2057995732468,20.2135395542392]
["Com_8949_pos","L-Cystine",23.9111401391996,23.0325564774664,24.0029776861193,24.2004863000493,23.6465820283674,23.2341965377443,24.2479823737799,24.8988852392127,23.6174945306387,22.976519259444,24.3264011343304,24.0580622287346,23.8949588878544,24.0340973477895,24.2108627881724,24.4549304598883,24.5719573339877,23.9197297013647,24.41806996181,24.6197084059668,24.2380714931328,24.5265066936546,24.0827260955456,24.278958619748,24.438809471107,24.6788159106508,23.8764813821636,24.3481926243638,24.2009863889056,24.572504087871,24.128736897177,23.4182278705067,24.0588781538459,24.0179343688296,23.1751596002363,24.0503614383101,24.4005534379056,23.6350137365979,24.6060260062291,24.364754051908,24.7133838690855,24.0074235238221,24.801194497129,24.5815255928464,24.6805046933951,24.6207937428706,24.1814503400436,24.3753801127037,24.3565320283041,24.7475585392596,24.6865583041822,24.4081202755478,24.7133794463856,24.859887799661,24.7340827522746,23.4451548934509,24.1731290137372,23.7821785437933,24.4247650835275,24.2766780783596,24.3285344506659,24.7030802021479,24.1512570789135,23.866234359949,23.8970966704655,23.9002455568372,24.7141534232258,24.282016922362,24.4470225823346,24.4361651856633,23.7944510393793,24.1434291389463]
["Com_895_neg","4-Methylcatechol",21.2200787031081,27.2381105082839,22.9156188323046,23.4328530913278,21.4323971595694,20.4769480099285,21.718948673342,22.9813657494675,21.7031955725944,23.175406784642,22.2184566647956,22.1096933416868,21.0538168825742,22.1331841395138,22.4052810595887,21.9008384436381,23.8182626502448,22.9847233728352,24.549439241415,24.6648232607434,22.0194249953755,22.018927541279,20.7315523246576,21.8971656909213,23.3315431681735,23.3227314002883,22.9178257429563,21.7813188321565,22.6416432396672,23.5307940252042,23.3968670113554,23.4338473351914,22.1298206366554,23.9323528161462,21.5584385666252,25.194257418083,23.3144909310706,22.1456471946377,23.6816511606961,23.2118368146459,23.6120217794141,22.572139886398,22.3836462803856,23.7459725389889,22.8907183947648,25.8305054251372,22.4089778850469,21.7092338199518,22.052508631115,22.5008897156027,21.5397087917885,22.1159162136514,23.1530911710121,24.6841830823252,22.8532229754914,22.3729405167263,21.6696449563198,22.7143216965395,23.1889108399364,23.8089609894213,22.3365507370604,23.1798027511919,20.8938427103544,25.1494009640097,23.5707954411381,21.5169250278085,21.840127504652,26.4038984129245,24.5483167069405,21.593787285189,23.68271987484,22.8236804894265]
["Com_896_neg","Eicosapentaenoic acid",25.8654371310615,25.9564649175783,24.649899342558,26.6724719343542,26.7247010699865,26.2413837088522,26.7419510964439,25.2476394611797,25.9200875022711,26.6193159271133,27.0830363116457,25.8087982506894,26.1183514901708,25.8000222792922,26.0729309351845,25.238614944669,25.5329306801939,25.9817099687739,24.9426324071288,26.8004174250387,25.7427078019556,25.9233305188286,25.5881238474831,25.5952512612267,27.439003589613,24.4135014088021,25.7162256404581,26.1847140404054,26.8950712660076,23.9825499479833,25.1270193894926,25.0442511715544,26.2112135239465,27.3566226592674,25.6075742938481,26.635931290946,26.7443299995984,24.6173170479907,26.6206093147238,25.433045936478,26.4311461413523,26.3730570089925,26.9107971057019,25.0590082656747,26.7574263780625,26.8310343063251,25.5593335571472,25.3694998038021,27.2947644920599,25.8810805359941,24.8734564908714,25.5982971681097,26.299150841005,26.3641133713012,26.5313526513312,25.8980873397022,25.6969902105925,24.8537848928539,26.5691998847882,27.2491632786047,24.8093403995112,25.089467022775,25.5423947661009,24.5746856773949,25.0167115593825,26.4230929391547,25.7339117086189,27.1126103947795,26.2126909848247,26.3846343570499,25.8072309187114,25.9219034809508]
["Com_9028_pos","Testosterone",20.9819455595931,23.4890478711673,22.9725332903287,23.4096351389261,22.5974126491137,24.099522212406,23.7653885041264,23.4704238104236,23.2590719997121,22.8367980950574,21.0642616191137,22.8041964730175,23.8934843618835,24.2989423707784,23.4393758290858,24.0617548015505,22.500143354033,23.6324215049236,24.0668277903642,24.2973672179621,23.1440793147352,21.2357493591334,24.6130669180452,22.4895472391222,23.8381631041143,24.2583626237311,23.9008142373811,24.1088751439058,20.7237876957192,23.8054831513355,24.3603698442827,23.4729528627663,20.6144812052632,23.6980303270058,23.896137447981,23.3554227392469,23.9105118888127,24.1804148172858,23.6015317278572,23.5724479944632,23.4975129749511,24.1013038390842,20.8378271229991,24.8020910775764,23.1027351085044,24.0076820729174,24.4914335854028,23.676743348886,23.9339463639777,23.6693776464053,24.4958153917832,23.8762586165618,23.7879487756345,23.806129186288,23.8427328288841,24.1070039073839,20.8075308761136,23.7744426214546,22.2608158470818,23.4775607809913,24.0149395665885,23.6738887176612,20.9878956989824,24.125141951379,24.6787734140725,22.6580444983544,23.2259567767321,24.2984952290417,20.9946231814408,24.2985034949072,23.8017047449523,23.7997177673969]
["Com_905_neg","gamma-Glutamylleucine",24.560492755601,24.920333151017,25.1451482050194,24.8564265977301,25.2303898023634,25.0940503573101,25.1066739387351,25.472411080966,25.629380249399,25.0305509964695,25.5989765636069,25.1148992321443,24.8585618787372,24.8307176325049,24.4100294870562,25.1128803350562,25.2926044386097,25.032801902418,25.6293155471194,25.7471736702147,25.2383568454393,24.5461026471456,27.0942634172447,25.1397435624319,25.3672086258895,25.4049573428136,25.7024603297437,24.9569613059665,25.0751411928864,25.0762445452671,25.8308688536172,23.5493759567758,24.7711598115126,24.5649453084854,25.4516869926313,25.0359432797188,24.7488842882154,24.7227786550545,25.1931547568936,25.2356670213076,25.1131970841681,25.2607938275331,24.8148351081887,25.0989054683124,25.3949041289499,25.1421198887463,24.6778051444966,25.632265376396,24.6295063054575,24.5059361610637,25.3707654525222,25.5837321561128,25.5368298616088,25.0030282121031,25.2863331087455,24.9746375559665,24.0057077700147,25.029635064258,25.3120203578434,24.6554500939687,25.3707778380415,25.920454012795,25.6337813763642,24.8737342803306,25.4693408593503,25.0918536125246,25.7288982151026,24.9826558538004,24.8749942131148,24.8642181828506,25.2904117088039,25.206555234514]
["Com_9095_pos","1-Methylguanine",23.7359485000924,23.5388568842041,23.1882986915956,23.5103524216192,23.2337107679266,23.1495377171459,23.5436205610352,23.4073084674403,23.1971392808346,23.0430482676024,23.5757136742847,22.8802550171115,23.2410088223864,23.3676419235616,23.7383904758093,24.2284312465912,24.3024942537591,23.6976936379973,23.9820634529157,23.5343888247768,22.9092024904169,23.1394900997091,24.009406488907,23.190571204362,23.8423451234049,23.8765663221587,23.3868248273455,23.8290717941731,24.0848964142898,23.7770282345329,24.3227607012095,23.6393723374828,23.5054199667904,23.0773137401015,23.4078707898156,23.0545927877035,23.6641437038878,23.2320835139466,23.4385238559192,24.2984642914066,23.5930324904258,23.5201586106311,23.2919812884219,23.3837833843651,23.6174643298336,23.4312160541838,23.5297711597447,23.9271344394361,24.2210524302846,23.6589225922945,24.4993125077342,23.4359665267653,23.8955685707624,23.9258650141903,23.7952087969415,23.1393508677241,23.3997106461074,23.2626680448733,23.660430628724,23.7066839178686,23.8886849056303,23.6918957772804,24.5616055508264,24.1638267541992,24.2361646633848,24.1688061492372,24.3530255211085,23.8946221169157,24.3630158398008,24.5457942049557,23.9993619253901,24.3380767241161]
["Com_91_pos","Leucine",32.020382506066,32.2376137272073,31.7088527767639,32.5101331416974,32.133955691589,32.1663531661845,32.2230041996386,32.1046509531816,32.1167113986042,31.9947801712827,31.9423243198418,31.9905472453775,32.0459885718173,32.3415835219991,32.1491042501794,31.9563128250444,32.2894803379944,32.3130122850378,31.8146880305528,32.2599849696872,32.793793791858,32.0073224819281,32.1580458655694,31.9070874987232,32.2195461106078,31.9458051350554,31.7713191009838,32.5249688354586,32.4286602756768,31.9749609316415,32.3360768041378,31.3912878565448,32.0719865203154,31.998085226741,32.191361954912,32.3725468890327,31.9896569467065,32.2517767090854,32.5651863328684,31.8904639185733,32.4267597223448,32.1941027805928,31.9081109103859,32.0387542594172,32.4148455185137,31.9293577984853,32.1568247880003,32.369199968735,32.2943807553492,32.3520547829218,31.8864585045513,32.3685190016163,32.5788773727198,32.0312173665825,32.3761816879731,32.2215093412386,31.5913588951657,31.9425899988539,32.1572710396215,32.3561692279644,31.9204283894959,33.0463206623702,32.2180121577202,32.2588345688613,32.1518908167527,32.5478073917253,31.984575953376,32.5085910012438,32.0937703710844,32.1738739832988,32.7243708422545,31.9012610854918]
["Com_910_neg","10-Undecenoic acid",23.9184196678503,23.7651481372554,23.3254659329636,23.4140946050504,27.1883674610248,24.601583242617,24.319928243519,24.1495925814735,24.1787667565803,23.6951652483902,26.6744722107201,23.8003386071922,24.6800353117167,23.3920716284785,24.0449292242817,24.1489097646072,25.9920064596551,24.2704312985552,24.9469793008118,24.5549643291992,24.1149106863657,24.885783988313,25.0529662176598,24.3336720245949,24.2059034632033,23.9469295664974,24.8911206840169,23.9614440604495,24.3883940719554,24.6179046507157,24.7274714287204,26.0429715313171,23.6168326685396,24.1451455557067,23.3560900297105,24.0292895467342,23.1605018107984,24.148775816739,24.559638862401,24.1967397275608,22.8971827564463,24.3609978072478,23.8604871231476,24.2001231772385,24.0500893517917,23.6952698966732,23.8264452554588,24.6058639065613,23.8500400824652,23.5345321459871,24.2576558571414,24.5339751430354,24.7720113797244,23.4623765636043,23.9866369954078,24.6564283167364,24.1911356050312,24.1420538694728,25.864869588303,23.6946060367652,24.4375042028581,23.5668983743782,24.6383505151241,24.2172303840907,23.2812146496912,24.4066086385109,24.8428827781379,22.8843812629396,24.26606329756,24.5126649148387,23.427726404743,24.3790434126676]
["Com_9150_neg","N-Acetyl-D-tryptophan",18.076290482709,19.3553095955453,20.1844960787058,20.0830719757125,19.1382335155807,18.5485561368811,20.0420322351979,21.0804339615452,19.6922111618296,19.388087382665,19.767291539373,19.450070457554,19.4303957015492,20.0659665928118,20.3775062741669,21.9393071582516,21.762200291234,20.7056023626795,20.3941635682378,21.0859215794512,19.8274971537723,21.8955334187528,19.1930090643974,19.5507038953758,21.396726444185,21.9978053450172,20.7294281718954,19.2428383990007,20.0837563128876,21.2604072711077,21.8157585846221,22.9522204627676,20.3720447727051,19.3755511625397,18.9498894067771,21.4539484448979,20.1645849109149,18.3479375938302,22.1077832337745,20.6687979598198,20.3810893603881,20.527036735846,19.9432085920968,19.7221488390888,20.4565786234921,22.966993531943,20.0261862372849,20.4045111635696,19.289493976052,20.6237666535348,19.215976600173,18.9480892660678,22.0514748216211,22.0405129205546,20.4315660471567,20.2961324754072,18.8881235728097,20.6178072357519,20.4015775340146,21.4267211878654,21.3602823682763,21.2584579686028,20.1166336629947,21.1701784372747,20.9020128229455,19.3921126278921,20.1338310839854,21.5368937058526,21.6289179966764,20.202137586077,20.6458214454307,20.4688071600891]
["Com_917_pos","Ureidoisobutyric Acid",23.8818218453662,25.5813663350115,26.4645509516836,27.1267810858494,25.6288771898269,24.3298387826259,24.3821367448929,27.2917651676022,25.7448139528647,25.872319448151,26.6737463636285,25.6489752927319,25.4067051515948,26.1891891804751,26.951325077445,27.1050483224506,28.2472496303234,27.1217658734342,26.8238812977616,27.871508549212,25.6945841137421,26.7660197747673,25.4128477198614,25.6115335425925,27.4071685885981,27.3744745413477,27.3111151898827,25.4462074099736,26.44776521997,27.2756105281342,28.1349045417189,28.9551375270322,26.1365756456003,25.3715941609961,24.9014672028134,26.3468124363274,26.6991430002183,24.0718355583208,28.3618510540201,27.182075249035,27.002588600282,27.0741492226909,26.3527970450712,25.999190294769,26.9079432761407,29.2604925157355,26.0409705145084,26.1957402713923,24.6012577750151,26.7022029401206,24.9183276531452,25.4980497628735,28.3370020822545,28.6526339127608,27.0529910005677,27.1980090502907,25.225454298242,26.5900669613047,26.1640209619236,27.6701788513056,27.9828880890518,27.6406569116196,25.8828511657721,26.7313205875279,26.441715426146,25.1006454103497,25.9522938484962,27.4055338248747,27.6216070411312,25.1284250059501,26.8157851794366,26.3596962117731]
["Com_9186_pos","2-Methoxybenzaldehyde",24.2481184044531,24.4344033628985,24.3086358189657,24.5120003647164,24.2869115461063,24.2899575073623,24.5875384780912,24.7122617144704,24.1158548455987,24.00355532454,24.2183360834038,24.0700351877115,24.1363493509804,24.4748402571013,24.4128728776925,24.5594562632675,24.8747582189884,24.4040258099175,24.3215764534567,24.5402889238739,24.4817067134215,24.4247712070194,24.2991431370794,24.3123231442705,24.299522519779,24.4934628299877,24.6604386089449,24.5236326311197,24.1295423033846,24.5301372872571,24.3827598348124,24.3950613608787,24.4903574866878,24.524245141462,24.4065327103819,24.556649699563,24.3812195500139,24.4456572127303,24.4183611951776,24.4116576563315,24.4022024151436,24.4963654806299,24.2477163445704,24.4065861519636,24.2696313914328,24.2403684302394,24.9366018727931,24.4244028492977,24.4382362224828,24.3676258894342,24.9436047816187,24.2548904204342,24.5266429576297,24.5272469401438,24.3610824480265,24.4309666738569,24.5728561935603,24.0497501137627,24.3375095769894,24.6754308835759,24.723026567016,24.6196024404794,24.2143285162808,24.5261614983816,24.0971819528225,24.2554392077895,24.4505369232255,24.3450100532097,24.7165746499501,24.3267855932006,24.2993507528644,24.4386307249204]
["Com_9339_pos","3,4-Dimethylbenzoic acid",22.4353929843958,22.7350995252006,22.9455988157764,23.0579760832265,22.749703633505,22.3553250969425,23.3609809753144,22.5182480740812,22.660851742807,22.528771333764,22.714014742808,22.9692013785197,22.2384323968224,22.9382128358291,23.1554664310565,23.4298050749429,23.3461733376654,23.1661944401963,22.4655839571887,23.0248929814707,22.5192259202711,22.5014837823869,22.5473518878484,22.5691562990841,22.7811143723089,22.9182489506348,22.9115757681064,22.664091542724,22.650078422475,22.9913963044638,23.0246739662865,22.4206955126267,23.0436769016196,22.9187291740433,22.9980711636804,22.9421676483656,22.5067542238893,24.6992709529393,23.2839438198206,22.7817871245797,22.5696271748095,22.5960514556548,22.9084682573121,23.014877316224,22.819180316124,22.8016726792324,23.3586898990219,22.7781838277319,22.4027964615512,22.7854030103684,23.068918618226,22.5722218051773,22.7699593394455,22.7535912957993,23.0252227780487,23.0677675573077,22.94369444735,22.735269984893,22.6234974467183,22.7843884031629,22.8910167378574,23.0548247566885,23.1248611568656,22.7817309519595,22.5653605427178,22.5526815562629,23.3837719615083,23.3362201554395,22.6305296927137,22.8783076675852,23.1955276619325,22.6875849606936]
["Com_938_neg","7-Ketolithocholic acid",23.7151173174931,25.7445710552514,25.5752966556533,25.1936006712276,25.5542624449627,27.0717853203092,23.525615863673,24.5963244480198,26.910519674485,26.2032535118527,25.2325559888397,25.7621576312699,26.2342595984319,26.9657865234617,25.5756126244252,25.3188254444585,24.604450892622,24.9744711610457,24.5072950955426,25.9186500424037,24.8007374483328,24.1727250821223,26.2765498704829,24.6552404445264,26.1420618849046,26.2500866764419,25.5714136160586,24.7768702446882,26.7107728925058,25.8565592239622,24.6820895131613,25.3405116101633,23.8173004814474,25.5957849413236,25.9839932307426,25.3045669483177,25.8442943274682,26.870483984181,23.5566831936194,24.661148125368,26.0933717111231,26.1287006341646,25.005869863341,25.7663677620204,26.2160847850285,24.2257250176955,26.705869282313,24.763112130466,26.1696416373581,25.200180785889,25.3154557901516,25.0366331250202,24.7372417244091,24.5961599331379,25.7408067984888,24.4224928764309,23.8365482429815,25.4895782685799,24.7665158711256,26.1211073949088,26.2756482936558,25.5237584102772,24.8629592685534,24.8641247258475,26.1393095174005,25.606916071518,25.8792508997816,27.3014563550739,25.1374494424009,25.502251846082,25.6933637122925,25.6938280815608]
["Com_94_pos","DL-Carnitine",32.3394069834682,32.1237031305823,31.8798635362129,32.221676069563,32.0417358319967,31.8139740882027,32.0237190998947,32.1416554929146,31.6697698707764,31.707214383727,32.4170100236332,31.9209548494029,32.3697103670818,32.0023131285372,30.68531437461,32.1732559555794,32.1826377143777,32.5025478267183,31.8737848326156,31.9754072165786,32.2636085207185,31.859338363641,31.9174521222861,30.9059080882754,32.0191935929343,31.5877523094188,32.2323575829883,32.2155133357315,31.8366498779031,32.2943397100843,32.3696151216096,32.1123983120762,32.4536319966747,32.1402807686929,31.9855612014398,32.024526012299,31.4600620664934,31.8316439408766,31.6361316854856,31.9129285509527,32.0366077837545,30.9838985021373,32.1145288956827,32.0912459155243,32.2546307768136,31.1696349892421,32.0358338743879,32.3504930925696,32.3639131598443,30.9644166979256,32.4157159686473,32.0614725846596,32.4507573256708,32.1658742171739,31.789298353518,32.224832282946,31.793758833673,31.7778748147829,31.8667574556192,32.3778596982175,31.7515269947977,32.1327383200839,32.1344042352762,32.3153497062096,32.2994540999315,32.7494123395645,32.2447949081075,32.3155586364016,31.9042079149197,32.0731259540616,31.5329334748908,31.581642583714]
["Com_944_pos","DL-Arginine",28.3810324056244,28.3842334257962,28.4788810466249,28.2467809624123,27.7505113243759,28.4837992503094,28.7521661277013,29.0240234802183,28.1433058386386,27.8735143900288,28.6064922633429,28.6680721531085,27.8457908946982,28.4983425541968,28.3339128899903,29.0242825904571,28.6393028220265,28.4257661948517,28.5388839174396,28.0247497685496,28.5910618505397,29.0048103875884,28.5629831582191,28.3022583376164,28.323117554956,27.829936186429,28.8902871747074,28.6685888817341,28.6444147682996,28.6711447585201,27.2197434124681,27.9509292242398,28.6090124142408,28.4652003244075,29.0093617755244,27.8941551889315,27.9106921262576,28.6960279646648,28.8015256847807,28.9575138057378,28.2290216441823,27.0907788944342,28.6840548162856,28.4274269184025,28.3169540888574,28.3187621761946,26.5933805162432,28.5553334910861,27.9754152722453,28.0270322156596,27.1858128923413,28.8076331582411,28.2769308987192,28.7868103117603,28.1046974632929,26.7409301759447,28.9051537824279,27.8990535469116,27.7565979858629,28.5250514797108,28.5573692035884,29.3438202472096,28.3353578959313,27.9520087026751,28.5164855549287,28.1198613624259,28.7925350648283,28.507510349059,28.6257242561108,28.0580120234097,28.987145661466,28.5158122921349]
["Com_9454_neg","3-Indoleacrylic acid",19.8981462383557,18.4905793875632,19.1497419314367,18.7551428156033,18.0786561723323,17.8593603122766,23.0782617143087,18.9365750480201,19.1005954804935,18.6057309683597,19.3421132602092,18.288297657771,18.5428837539031,19.1134046429037,19.0061375513741,19.6061018663438,21.0745734843576,18.6668147022384,18.9415149835869,18.7665870552657,18.5899161024191,18.1535399244266,18.7713311521408,22.2487738823517,20.3506914710808,19.1646783702597,18.2221426225661,19.3511461189381,18.7968569655072,20.2387626127446,19.362277690411,18.8229039906311,19.6312070560481,20.053616180562,18.9922372818307,21.0308044600005,20.2071443164522,19.5795847235185,22.6231482284452,20.2773614150501,18.3994429323311,19.7227808487009,20.5690072398584,19.4866890966311,19.4499182783029,20.7703533740334,19.7699773381393,20.3222569003514,19.4563319155405,19.7450432194261,19.3001204908865,19.6462024484494,19.0224904848476,19.4050838073378,19.4397766900027,18.5857480532571,19.1980250181685,18.1659723528018,22.8057228708041,19.3044837393406,19.486097469061,19.0920919491575,20.1733898848764,19.8584759818816,19.5819445226798,19.1264731814294,19.3206325371504,19.5374147707064,19.2550428803905,19.3239079250778,19.6945755660904,20.0295694233488]
["Com_950_neg","2,4-Dihydroxybenzoic acid",25.2834209972934,24.0713756690343,24.491050326457,24.6654751899091,21.433642340825,23.5264844111756,25.3860857728628,24.6902815652392,24.4908445623362,23.6873816716002,24.2301082953207,23.9871484270764,21.7484629876355,24.0041012508831,22.6484682432423,25.4284042941612,26.0249901842923,25.2145292033091,25.406745753909,23.3933945151752,24.73022923735,23.4950258973215,26.1200117288553,23.3291377463729,24.8699022347384,27.2651842023608,23.4163916311121,23.1049556475923,26.0789733324147,24.3627391999814,25.6031833707818,22.0187093827555,24.4942556854422,24.46290192943,24.5934980661848,25.3995472401198,25.2172600557927,24.8344269855855,25.2989534803052,23.7950472777044,24.9667476108771,22.7701218461793,27.0494186185893,25.9393402645439,24.8138556139717,27.0931657682529,24.573039982676,24.9310639372602,24.6943035880239,23.6915076644389,24.4468955682983,24.7921007781072,26.5779073999595,25.6351333019996,25.2472075679776,24.8151171024317,24.4306115283345,25.2011323518641,23.4417000431821,23.9913911994087,24.6849133666329,25.1834453694134,23.7673068725085,26.7808828938261,25.8386792690208,23.4113826403534,23.1505571645419,24.9434573770928,24.0881558530763,25.4548152209766,24.9730696257737,24.1464934925014]
["Com_9510_pos","19-Nortestosterone",22.8726123176083,22.8260848687517,22.4683115880378,23.0971028564354,23.0512737261164,22.9900362008663,23.0753550447031,23.5603659215638,22.7425128184791,22.827581801217,24.220027023247,22.2028304155236,23.0720316512714,22.3798808756788,22.6283208113193,22.917624110909,23.6341015302869,23.3847531735025,23.5184700158164,23.7368291490617,22.9676814891412,24.683580207018,23.7002566016192,23.2171470635053,23.695502020282,23.848456834276,23.6424947471138,23.1129391504621,23.7670377390185,23.3067902401319,23.0924912144722,22.7390149322663,22.9711324104079,22.4630392943726,22.7943668321041,23.6627231533433,22.9893689548854,22.2194169075877,23.2510547599733,23.9885581071885,23.1655231305639,23.3989440379881,22.9374155317607,22.3925460733153,23.289393812804,23.1929454728403,22.6619670679835,23.2395320517122,22.1004394807561,22.0099855918852,22.9816017196654,23.516025284323,23.4405372959505,22.3739463708621,23.3684835203696,23.5133872089196,23.4579165968631,22.5279990576788,22.9654282995961,22.6782269984696,23.3643078980598,22.8055291106928,22.9129852382185,23.3605574039848,23.2836042552773,23.5387881508702,23.2587759678918,22.5660310102963,22.8783303602526,22.773933574418,23.3686532796171,22.6696161280863]
["Com_964_neg","Nervonic acid",25.1801545337814,24.261143888837,23.3774700352715,24.310028360053,23.8082501706707,24.4078045703903,22.8471775132801,24.3688450090278,24.5808449057677,23.1235779462127,24.6686054741438,24.2336002818315,24.5580631172968,24.0579004605735,22.7792924081796,23.9974914578458,23.4800881959203,24.304388789691,24.1729501363113,27.0786161825686,23.6976899903158,25.1777871592823,24.5805236655397,22.7245302333604,22.5047625556225,25.6918793196972,24.3409102174049,23.431040155227,24.1438745829622,24.6840662507143,23.6727064402585,23.3649616870539,25.3775287777885,24.3605331579756,23.5983349703659,24.376266133447,23.880151818447,24.2247719382967,22.9132537720665,24.2362221826613,24.6375779739265,23.5438434931164,24.0654077227791,25.2935645860914,25.2874965970282,24.1470772696582,23.8952525614931,23.1245900474306,23.7224706169217,23.0188879939582,23.9714927520946,24.4479428030743,24.4717125133134,24.077590049964,26.8629126371315,23.7065951064384,24.6777155979809,23.9708735401362,23.0320849616382,22.5690721787562,25.7632288208173,24.3235843892259,24.2440037594566,23.9494074059743,24.6840182355669,23.8409030054119,24.7757490339828,23.6681318396574,23.9786921053011,25.228541213513,23.8773890075223,24.1246327835117]
["Com_9645_pos","Cholecalciferol",21.9344353787446,21.7456369508134,21.4066167331411,21.7177600491601,22.293599847183,22.0251758114614,22.1830032422764,22.0146990038014,22.2162406574795,21.8937269885941,22.2817118736778,21.6630243628231,22.1829911842198,21.5752142570753,22.3893196838246,21.9262937478806,21.825478310398,21.6977409567105,21.6842421497698,21.694672851022,21.7364369406997,21.6803247045655,22.157734163984,21.0776245452106,21.3641672016295,22.497410106056,21.7256986167026,22.0407784152273,21.7777521149873,22.5536361918437,22.1839524277352,21.6527456429728,21.7750493057201,21.8999836130892,21.7014788907569,21.8353166798144,21.8766120710582,22.1706163524746,22.2427745581245,22.0711224588995,22.1237082644228,22.3539022617623,21.6914115219131,22.1188594030916,21.4999437363518,21.7440614756726,21.7662674750494,21.6332409165338,21.7854428458224,22.1741569710683,22.2971147531661,21.6267856913307,21.6795915669641,21.9278284245569,21.3881739166446,21.7985720121563,21.8042154216128,21.3585017078837,21.0824884555264,22.1215660180071,22.0900785760505,22.2290244620972,24.5806948592026,22.1573647556963,21.9604401911374,22.4763587355968,21.4702966292823,21.4824851729557,22.0104715278917,21.5112234342375,21.342108509531,21.5464379612709]
["Com_972_pos","Xanthine",24.5775274412102,24.8212121690015,24.0652434533116,24.566236234543,25.2592429639153,25.170111981093,24.8979789968554,24.95107916545,24.953521599401,24.7805568662827,25.135216215302,24.9625289201182,25.3279416068161,25.5214799444423,25.6336419010186,24.5934822880191,29.4478927044318,25.1026509240914,25.1166932280535,25.3372437325992,24.5964647736152,25.0012382169563,25.4442834394979,24.8397146139162,25.1808389745477,24.6230859711909,25.024772789759,26.0263680008235,25.0253684895319,24.5391246538397,26.3504619391197,24.2136712617801,24.6902982235806,24.9779075487507,24.8839732029837,24.8160430808876,26.1532627582704,25.2937691581554,26.0955365634838,25.8825143159452,24.8329789519193,25.1208489690879,25.2801154905573,25.496497286842,25.5897931868261,25.2505236902026,26.995591353348,26.0468717070396,25.6382020189276,25.120312929521,24.9065391395057,25.2645706388554,25.0997670973159,25.0705580972888,25.6554198829993,24.9121839720429,25.0534644465623,25.2139228720989,24.990705212146,25.7251563494969,24.8564477364871,24.1399713009108,26.4873548341584,24.9124194331387,24.7516108440808,25.8671230036139,25.0756879372183,25.6665925785521,24.774565485458,25.4210454964978,24.6230607352385,25.0779367519403]
["Com_974_neg","Traumatic acid",24.5416378240872,24.5507203087276,25.487122854231,24.2566343531375,24.147470066837,24.9392398927564,25.1609257619927,23.9302822752668,24.2875034765542,24.1852103877637,26.1335369038902,23.9630435659912,23.9543802548538,24.4596163017989,23.9328666928932,25.3133906604866,26.3954908434982,25.3349362592619,25.4242757207081,25.6690794255822,24.3468601688408,24.1393857016899,26.9688328679342,24.8002222356346,24.9148444909255,25.5374328773206,25.9557831703104,24.3539580946007,25.0147458816626,26.2147195701706,25.1393596293063,25.4491696005145,24.4935586296082,25.1239045572654,24.3861556562373,24.2207512051045,24.3808437026743,24.454433380332,26.4366947559769,24.3821714222003,24.2205467341644,24.8730588546762,25.1416911305672,24.7200369411855,24.9757098219765,25.5200580054934,25.0837710447294,24.930109470823,24.2716620280055,23.511265945326,24.7062786304339,25.1071341612928,25.2073103989646,24.9239863390875,25.334366833163,26.1274700014922,23.869161376504,24.6678528525724,26.1795832005045,23.8963731045731,25.7860570994959,24.4208975811809,24.5923712551182,24.301863612942,24.5208904569461,23.8716285178863,25.1605172669462,25.580921977833,24.8567816191809,26.5849184323602,25.0289725856298,25.0063554617517]
["Com_9885_pos","4-Hydroxyretinoic Acid",21.3020243112335,21.5267003236677,21.4631182313518,21.9274046208353,21.2231979801239,21.7624679949772,21.3202431579393,21.9764177013449,21.7365731721511,21.6527959220769,21.4418335735153,21.6588274275672,21.7784444920341,21.3579179136681,21.319429715024,21.7190933800853,22.3518135360597,21.7224375601235,21.5795893139533,21.943147345362,21.222050335397,21.9007706566942,21.1611667114774,21.2616242720722,21.2097595923943,21.7596053874707,21.7278542310262,22.0521432770547,21.7106992470955,22.5862039691663,21.938097139914,21.7431971520454,21.7914730950465,20.7696520932712,21.8400419819286,21.6812489972297,21.5930752132425,21.5819502654061,21.8735397980308,22.0979227802451,21.9560398806377,21.6156304316527,21.6766350491338,22.5122811684628,21.291064456384,21.7828419700932,21.3281677404064,21.5845849847275,21.3358132293465,21.4208998001399,21.6966763093928,21.4670480942985,21.7707899787057,22.8685914868014,21.7584965395748,21.5682060476887,21.8344805865244,20.9859018451961,21.016130629766,21.524000282871,21.7644813691838,22.7041648466936,21.2030462777198,21.4133711405492,21.3082822576383,21.2812391127845,21.5885259899761,21.6696454108513,22.1860578284411,21.9788858675011,21.1128136360386,22.0750343247227]
["Com_989_neg","Taurocholic acid",22.2840587253035,22.2355224229235,23.4695188304203,21.3734209454993,21.519118917142,22.4025323876217,23.4974914321556,22.0818436394083,22.183357428521,22.7834619279856,22.8099330389158,23.3499010212403,22.5360094785932,21.8128677654621,22.3674931287041,21.7807011719329,22.5183417236329,22.540228736532,21.7099220561096,22.7224290862941,25.8635510164622,21.623013026642,26.9524233507406,22.2088593603814,21.7390409883373,22.8346356070294,21.0911081334891,22.3545392870365,21.3327909718149,22.2444823534563,21.500127916596,21.4789622497378,21.1565625257961,21.5032453234802,22.4766930938001,21.7158234055758,22.3360353894998,22.3517119337008,22.1859755078921,22.7094161441491,21.3178965326546,23.1855046708095,21.7943064854521,23.183297951149,20.6795196868249,22.3565179580638,21.9001978020611,21.9103378231665,22.0115355287068,21.3386536500053,23.4492839478746,23.3422516547121,21.8403977043141,21.9485964122946,21.7389235070453,25.6185295777705,21.5910427169717,23.1656022451003,21.8698589134544,21.6167138808125,22.5137429184251,22.790872668062,25.0651704223079,21.900949037327,22.7341623609608,22.2671307125238,21.6280457165097,22.035085518016,21.3612136945499,21.5834567638431,21.7922437773272,21.5275600718599]
["Com_9919_neg","LPC 22:5",21.4415541574018,21.501552412055,20.5636485818227,22.7705710882053,21.8486526676071,21.5757666294662,20.933640581874,20.6931293906991,21.2393174112826,20.9348128329143,22.3039085600911,20.2192874750665,20.78420687415,22.3039368990676,20.2952572065972,21.5677745358755,20.1773444382507,20.6689160598156,22.384631803086,20.5525427700588,21.3270336096453,20.6547057420246,19.0496522964021,21.2160795500749,23.0485988829041,21.3509110710586,21.4158137762403,21.7828648291371,21.9114336392329,20.4343890745489,21.3186342456661,21.6314890812997,21.8749503811781,22.5982569916898,21.3646858741375,22.966073498768,21.0725372204397,20.8275196201053,20.8888570896416,20.625268731304,21.0564494285843,21.6893217586126,21.6730192835436,21.6337394062654,21.3347528491146,21.527631425472,21.3822124851984,20.9424966543804,22.4141971901254,22.1414494661335,21.0305882723999,21.2476641431979,21.6360340618089,21.0737326186656,19.9404055436547,20.7380615748698,20.8084831398421,19.5978234648702,20.1442811832444,22.8445486841099,18.9980470548665,21.1022696800207,20.4033168519719,21.5669632113717,21.1760625963527,20.6917387507712,19.7583321227163,22.7381370022682,21.4570359373429,20.6806069812774,20.2031635017457,21.4623135983962]
["Com_9921_pos","PC (18:2/18:2)",23.31407427821,23.4778952801219,24.1247108576563,23.7675378170072,22.3288934997242,23.5000836029357,23.5564228594823,22.7832717311593,24.07786038071,24.1823264682837,21.9021709516583,23.3800381919089,23.785050159332,23.6201745631246,23.5251974719901,23.9359553845513,22.2530511292818,21.7456313106157,23.4700843101701,22.9825984042157,23.8334070956479,22.9418064799884,23.7377554187571,24.3778159365388,22.9776924345414,24.0228788993788,23.3346660817893,22.4316153905441,23.7728522503322,22.9795959854579,23.6655173155884,24.5348314108403,23.3920345310844,23.8801503037848,23.4100094813639,22.532841162815,23.3519286922201,24.198625289134,22.8415150888091,22.9609603077525,23.9460964308031,23.1068201194499,23.0108003384275,23.5835851096766,22.6024727321748,23.3884627859606,23.7851691303563,23.8551088535348,24.6018990683575,22.7889037289157,23.6540729667871,23.2785344083471,23.3746701493557,22.8522320229296,23.9356546384202,23.8167380408428,23.5283504786299,24.4085468395825,23.8531705872644,23.1904951128185,23.6254606623354,23.4196799091095,23.7014857479603,23.383199891034,23.6910044793342,23.6918815567982,24.0626540923808,22.9268845543916,22.9948910226425,23.9036836685879,23.5552093686183,23.7693771591114]
["Com_9953_pos","L-Lysine",24.0053863618548,24.2201153222814,23.6575454023813,23.9263101523093,23.7110257520276,23.9976698206621,24.0012032854632,23.7651984153216,23.9124561414137,23.6535798742869,24.1748946998684,23.9327599543607,24.0670743008823,23.9133166216054,24.1086098118848,23.8805982950785,23.712971673217,23.9262717690131,23.6643465672461,23.9376367168732,24.3593004709862,23.7220644422535,23.4546243529751,23.8664817329789,24.4982216380953,24.0150619923958,23.6362370396854,24.393582385192,24.3472505379117,23.8545669389132,23.5506497676893,23.3917825775026,24.1646122548042,23.634021939191,23.7967800841367,23.5694238581554,23.9402704624891,24.1326587464452,23.6159158219465,24.0977544094575,24.1401772986204,23.5903530007587,23.9263527851415,23.9760934556294,24.0182052837932,23.7291722098496,23.9010801536228,24.1405912074753,23.8412544055342,23.3016512711063,23.74726671119,23.7395122020783,24.1713664488823,23.9563248335424,24.1705002978682,23.7662365016061,23.7654430210528,23.5134906733012,23.5319308519562,24.1991592516817,23.5479458609133,24.7660850086563,23.8121067245261,24.4047839475346,23.8688909686828,24.3779740071957,23.8132205380915,24.4452679297019,23.6673575707046,23.6855287126281,23.8852710984608,23.5614854769739]
["Com_9982_pos","PC (15:0/16:0)",23.2846582901459,22.7262118794396,22.7521763756648,24.5259560350109,23.0506244871281,22.6296685694118,22.966685964252,22.6478508468149,22.6281256880526,23.6985290735453,22.5942573528532,22.9772080428761,23.3186168485724,23.0403665284648,22.9337950202606,24.1114207750406,22.3222504377389,22.1911160959615,23.5055439214806,23.0055876534567,23.3727003305295,24.5859460036317,23.0483025007387,24.2851744810416,22.7564182080278,22.88679472569,22.8449825605454,22.823134390114,22.8704176515914,22.7101830123275,22.6876090295294,23.4974129902236,22.8178304602094,22.8503955376003,23.0959621639639,22.507272155471,23.3273790848862,23.1780356710161,22.8678903553444,22.6090933253068,22.3989251872953,22.5049488163646,22.4619326835782,24.1845480039969,22.4033910714761,22.4691650366256,22.8840709256128,22.7322232443841,23.2608742466431,22.6296811447329,24.137484047365,23.7153304664996,24.4323752079012,23.0313047477306,23.2127310924711,23.8653170800849,22.7944540016447,23.1251571631801,22.9719765580636,22.4043757557989,22.7937612382776,22.773196868486,23.034818777109,22.9024907671644,24.0911967606283,22.2582155123931,22.698740563142,23.1389175354699,22.8564575018727,22.634482401012,22.629730348297,22.6721836121509]

{"sheet":"Table S5","index":4,"n_rows":608,"n_cols":19,"rows_kept":608,"flags":["formulas_cached_only"]}
["Supplementary Table 5 | Annotation of polar metabolomic data."]
["Compound_ID","Name","Formula","Molecular_Weight","RT_[min]","Kegg_ID","KEGG_pathway","HMDB_ID","Lipidmaps_ID","SuperClass(HMDB)","Class(HMDB)","SubClass(HMDB)","CATEGORY(Lipidmaps)","MAIN_CLASS(Lipidmaps)","SUB_CLASS(Lipidmaps)","mzCloud_Results","mzVault_Results","MassList_Results","mz"]
["Com_10006_neg","LPA 18:1","C21_H41_O7_P",436.25839,9.658,"NA","NA","NA","LMGP10050014","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphates_[GP10]","Monoacylglycerophosphates_[GP1005]","No_results","Full_match","Full_match",435.25061]
["Com_10032_pos","7-Methylxanthine","C6_H6_N4_O2",166.0494,3.828,"cpd:C16353","map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0001991","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","No_results","Full_match","Full_match",167.0567]
["Com_10057_neg","Undecanedioic acid","C11_H20_O4",216.13576,6.927,"NA","NA","HMDB0000888","LMFA01170007","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","No_results","Full_match",215.12846]
["Com_1006_neg","L-Glutamic acid","C5_H9_N_O4",147.05235,1.352,"cpd:C00025","map00220__Arginine_biosynthesis;map00250__Alanine,_aspartate_and_glutamate_metabolism;map00330__Arginine_and_proline_metabolism;map00340__Histidine_metabolism;map00430__Taurine_and_hypotaurine_metabolism;map00471__D-Glutamine_and_D-glutamate_metabolism;map00480__Glutathione_metabolism;map00524__Neomycin,_kanamycin_and_gentamicin_biosynthesis;map00630__Glyoxylate_and_dicarboxylate_metabolism;map00650__Butanoate_metabolism;map00860__Porphyrin_and_chlorophyll_metabolism;map00910__Nitrogen_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways","HMDB0000148","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Invalid_mass","No_results",146.04509]
["Com_1013_pos","Lysopc 18:2","C26_H50_N_O7_P",519.3347,9.367,"NA","NA","NA","LMGP01050137","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","No_results","Full_match",520.3414]
["Com_1020_pos","D-Erythro-sphingosine 1-phosphate","C18_H38_N_O5_P",379.24926,8.542,"NA","NA","HMDB0000277","NA","Lipids_and_lipid-like_molecules","Sphingolipids","Phosphosphingolipids","NA","NA","NA","No_results","Full_match","No_results",380.25662]
["Com_1023_neg","Tetradecanedioic acid","C14_H26_O4",258.18286,7.045,"NA","NA","HMDB0000872","LMFA01170018","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","Full_match","Full_match",257.17557]
["Com_10236_neg","Estrone sulfate","C18_H22_O5_S",350.11886,7.207,"NA","NA","HMDB0001425","LMST02010043","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Sulfated_steroids","Sterols_[ST]","Steroids_[ST02]","C18_steroids_(estrogens)_and_derivatives_[ST0201]","No_results","Full_match","No_results",349.11139]
["Com_1032_neg","1-Palmitoyl-Sn-Glycero-3-Phosphocholine","C24_H50_N_O7_P",495.33229,9.727,"NA","NA","HMDB0010382","NA","Lipids_and_lipid-like_molecules","Glycerophospholipids","Glycerophosphocholines","NA","NA","NA","No_results","No_results","Full_match",494.32523]
["Com_10375_neg","APS","C10_H14_N5_O10_P_S",427.01835,3.827,"cpd:C00224","map00230__Purine_metabolism;map00920__Sulfur_metabolism;map01100__Metabolic_pathways","HMDB0001003","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleotides","Purine_ribonucleotides","NA","NA","NA","No_results","No_results","Full_match",426.01065]
["Com_10411_pos","PC (17:0/18:0)","C43_H86_N_O8_P",775.60196,11.594,"NA","NA","NA","LMGP01010709","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Invalid_mass","No_results",776.60889]
["Com_1042_pos","Cotinine","C10_H12_N2_O",176.09544,2.401,"NA","NA","HMDB0001046","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyrrolidinylpyridines","NA","NA","NA","Full_match","Full_match","Full_match",177.10271]
["Com_10421_neg","Octadeca-11E,13E,15Z-trienoic acid","C18_H30_O2",278.22438,7.888,"NA","NA","NA","LMFA01030777","NA","NA","NA","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","No_results","No_results","Full_match",277.2171]
["Com_10435_neg","3-Methyluridine","C10_H14_N2_O6",258.08499,3.838,"NA","NA","HMDB0004813","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleosides","-","NA","NA","NA","No_results","Full_match","Full_match",257.07755]
["Com_10559_pos","LPC 12:0","C20_H42_N_O7_P",439.2705,7.632,"NA","NA","NA","LMGP01050009","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Full_match","No_results",440.2776]
["Com_1059_pos","Pipecolic acid","C6_H11_N_O2",129.07941,1.147,"cpd:C00408","map00310__Lysine_degradation;map01100__Metabolic_pathways","HMDB0000070","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",130.08673]
["Com_10597_pos","Dithranol","C14_H10_O3",226.06327,7.02,"cpd:C06831","NA","HMDB0248463","NA","Benzenoids","Anthracenes","-","NA","NA","NA","No_results","No_results","Full_match",227.07053]
["Com_10647_neg","Ochratoxin A","C20_H18_Cl_N_O6",403.0822,6.617,"cpd:C09955","map04976__Bile_secretion","HMDB0029399","NA","Phenylpropanoids_and_polyketides","Ochratoxins_and_related_substances","-","NA","NA","NA","No_results","Full_match","No_results",402.0749]
["Com_1066_pos","5,6-dihydroxyindole","C8_H7_N_O2",149.0482,5.328,"NA","NA","HMDB0004058","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Hydroxyindoles","NA","NA","NA","No_results","No_results","Full_match",150.0554]
["Com_10698_pos","Guggulsterone","C21_H28_O2",312.20957,5.961,"NA","NA","HMDB0002726","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","NA","NA","NA","No_results","No_results","Full_match",313.2168]
["Com_107_neg","Docosahexaenoic acid","C22_H32_O2",328.23998,9.729,"cpd:C06429","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0002183","LMFA01031176","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","Full_match","Full_match","No_results",327.23279]
["Com_1073_pos","Biliverdin","C33_H34_N4_O6",582.2491,6.211,"cpd:C00500","map00860__Porphyrin_and_chlorophyll_metabolism;map01100__Metabolic_pathways","HMDB0001008","NA","Organoheterocyclic_compounds","Tetrapyrroles_and_derivatives","Bilirubins","NA","NA","NA","No_results","Full_match","No_results",583.2567]
["Com_10752_neg","1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide","C7_H8_N2_O2",152.05814,3.368,"NA","NA","HMDB0004194","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyridinecarboxylic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",151.05058]
["Com_10757_pos","Arachidonic acid methyl ester","C21_H34_O2",318.25612,9.259,"NA","NA","HMDB0062594","NA","-","-","-","NA","NA","NA","No_results","Full_match","No_results",319.26315]
["Com_10873_neg","N-Acetyl-L-leucine","C8_H15_N_O3",173.10452,5.645,"cpd:C02710","NA","HMDB0011756","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",172.09718]
["Com_10935_pos","PC (9:0/9:0)","C26_H52_N_O8_P",537.3442,7.426,"NA","NA","NA","LMGP01011270","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",538.3509]
["Com_10974_neg","N6-Succinyl Adenosine","C14_H17_N5_O8",383.10766,5.054,"NA","NA","HMDB0255303","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Dicarboxylic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",382.1004]
["Com_110_neg","4-Methylphenol","C7_H8_O",108.0565,5.789,"cpd:C01468","map01100__Metabolic_pathways;map04974__Protein_digestion_and_absorption","HMDB0001858","NA","Benzenoids","Phenols","Cresols","NA","NA","NA","Invalid_mass","No_results","No_results",107.0493]
["Com_110_pos","cis-4-Hydroxy-D-proline","C5_H9_N_O3",131.0586,1.307,"cpd:C03440","map00330__Arginine_and_proline_metabolism","HMDB0060460","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",132.06586]
["Com_1103_neg","3-Phenyllactic acid","C9_H10_O3",166.06232,5.71,"NA","NA","HMDB0000779","NA","Phenylpropanoids_and_polyketides","Phenylpropanoic_acids","-","NA","NA","NA","No_results","Full_match","Full_match",165.05508]
["Com_1104_pos","Serotonin","C10_H12_N2_O",176.0954,3.216,"cpd:C00780","map00380__Tryptophan_metabolism;map01100__Metabolic_pathways;map04024__cAMP_signaling_pathway;map04080__Neuroactive_ligand-receptor_interaction;map04540__Gap_junction;map04721__Synaptic_vesicle_cycle;map04726__Serotonergic_synapse;map04742__Taste_transduction;map04750__Inflammatory_mediator_regulation_of_TRP_channels;map04976__Bile_secretion","HMDB0000259","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Tryptamines_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",177.1027]
["Com_1112_pos","8-Aminooctanoic acid","C8_H17_N_O2",159.12625,1.453,"NA","NA","HMDB0247418","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","No_results","Full_match",160.1335]
["Com_11160_neg","Shikimic acid","C7_H10_O5",174.04575,5.13,"cpd:C00493","map00400__Phenylalanine,_tyrosine_and_tryptophan_biosynthesis;map01100__Metabolic_pathways;map01230__Biosynthesis_of_amino_acids","HMDB0003070","NA","Organic_oxygen_compounds","Organooxygen_compounds","Alcohols_and_polyols","NA","NA","NA","No_results","Invalid_mass","No_results",173.0385]
["Com_11174_pos","Cannabigerolic acid","C22_H32_O4",360.22813,8.298,"NA","NA","HMDB0304284","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_results",361.23544]
["Com_11183_pos","Indoxylsulfuric acid","C8_H7_N_O4_S",213.0095,3.504,"NA","NA","HMDB0000682","NA","Organic_acids_and_derivatives","Organic_sulfuric_acids_and_derivatives","Arylsulfates","NA","NA","NA","No_results","No_results","Full_match",235.9987]
["Com_1124_pos","LPE 18:1","C23_H46_N_O7_P",479.30184,9.465,"NA","NA","NA","LMGP02050064","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","Full_match",480.30945]
["Com_11241_pos","17alpha-Hydroxyprogesterone","C21_H30_O3",330.22025,6.694,"cpd:C01176","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04913__Ovarian_steroidogenesis;map04927__Cortisol_synthesis_and_secretion;map04934__Cushing's_syndrome","HMDB0000374","LMST02030161","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Pregnane_steroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","Full_match","Partial_match","Full_match",331.22781]
["Com_11279_pos","3-Methylindole","C9_H9_N",131.07385,5.832,"cpd:C08313","NA","HMDB0000466","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indoles","NA","NA","NA","No_results","No_results","Full_match",132.08113]
["Com_11343_pos","5-Phenyl-1-pentanol","C11_H16_O",164.12041,7.581,"NA","NA","HMDB0031624","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_alcohols","NA","NA","NA","No_results","Full_match","No_results",165.12772]
["Com_1135_pos","5-Hydroxyindole-3-acetic acid","C10_H9_N_O3",191.0588,4.664,"NA","NA","HMDB0000763","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Not_the_top_hit","Full_match",192.066]
["Com_1136_neg","Prostaglandin A1","C20_H32_O4",318.21919,7.147,"cpd:C04685","NA","HMDB0002656","LMFA03010005","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","Invalid_mass","No_results","No_results",317.21191]
["Com_11455_pos","Cinnamoylglycine","C11_H11_N_O3",205.073,5.618,"NA","NA","HMDB0011621","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",449.1089]
["Com_1150_neg","L-Ascorbic acid 2-sulfate","C6_H8_O9_S",255.98872,1.626,"NA","NA","HMDB0060649","NA","Organoheterocyclic_compounds","Dihydrofurans","Furanones","NA","NA","NA","No_results","Full_match","No_results",254.98137]
["Com_11572_pos","DL-Panthenol","C9_H19_N_O4",205.13201,5.077,"NA","NA","HMDB0304820","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_amides","NA","NA","NA","No_results","No_results","Full_match",206.13914]
["Com_116_neg","3-Hydroxybutyric acid","C4_H8_O3",104.04641,2.797,"NA","NA","HMDB0000011","NA","Organic_acids_and_derivatives","Hydroxy_acids_and_derivatives","Beta_hydroxy_acids_and_derivatives","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",103.03909]
["Com_1164_neg","2-Oxobutyric acid","C4_H6_O3",102.03075,2.337,"cpd:C00109","map00260__Glycine,_serine_and_threonine_metabolism;map00270__Cysteine_and_methionine_metabolism;map00290__Valine,_leucine_and_isoleucine_biosynthesis;map00640__Propanoate_metabolism;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0000005","NA","Organic_acids_and_derivatives","Keto_acids_and_derivatives","Short-chain_keto_acids_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_results",101.02341]
["Com_11760_neg","3-Methyladipic acid","C7_H12_O4",160.0729,2.406,"NA","NA","HMDB0000555","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","No_results","Full_match",159.0656]
["Com_11845_pos","Bicyclo Prostaglandin E2","C20_H30_O4",356.19703,7.702,"NA","NA","HMDB0249187","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","NA","NA","NA","Invalid_mass","No_results","No_results",357.20407]
["Com_1185_pos","4-Methylvaleric Acid","C6_H12_O2",116.08425,6.266,"NA","NA","HMDB0000689","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","No_results","Full_match",117.09158]
["Com_1186_neg","Suberic acid","C8_H14_O4",174.08856,5.846,"cpd:C08278","NA","HMDB0000893","LMFA01170001","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","Full_match","Full_match",173.08133]
["Com_1189_pos","Paracetamol","C8_H9_N_O2",151.06373,3.827,"cpd:C06804","map04976__Bile_secretion","HMDB0001859","NA","Benzenoids","Phenols","1-hydroxy-2-unsubstituted_benzenoids","NA","NA","NA","Full_match","Partial_match","Full_match",152.07098]
["Com_119_pos","Betaine","C5_H11_N_O2",117.0795,1.351,"cpd:C00719","map00260__Glycine,_serine_and_threonine_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters","HMDB0000043","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",118.0867]
["Com_1195_pos","PE (18:1/18:1)","C41_H78_N_O8_P",743.54733,11.581,"NA","NA","NA","LMGP02010109","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Diacylglycerophosphoethanolamines_[GP0201]","No_results","Full_match","No_results",744.55487]
["Com_11958_pos","D-Glucose 6-phosphate","C6_H13_O9_P",260.03026,1.349,"cpd:C00092","map00500__Starch_and_sucrose_metabolism;map00524__Neomycin,_kanamycin_and_gentamicin_biosynthesis;map00562__Inositol_phosphate_metabolism;map01100__Metabolic_pathways;map04911__Insulin_secretion;map04917__Prolactin_signaling_pathway;map04918__Thyroid_hormone_synthesis;map04931__Insulin_resistance;map04973__Carbohydrate_digestion_and_absorption;map05230__Central_carbon_metabolism_in_cancer","HMDB0001401","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","Full_match","Full_match",261.03748]
["Com_11984_neg","D-Galactosamine","C6_H14_Cl_N_O5",215.05521,8.902,"cpd:C02262","map00052__Galactose_metabolism","NA","NA","NA","NA","NA","NA","NA","NA","No_results","No_results","Full_match",214.04768]
["Com_1201_neg","Cyclamic acid","C6_H13_N_O3_S",179.06106,5.554,"NA","NA","HMDB0031340","NA","Organic_acids_and_derivatives","Sulfamic_acid_derivatives","Cyclamates","NA","NA","NA","No_results","Full_match","Full_match",178.05379]
["Com_1202_pos","L-Kynurenine","C10_H12_N2_O3",208.0854,4.662,"cpd:C00328","map00380__Tryptophan_metabolism;map01100__Metabolic_pathways;map05143__African_trypanosomiasis","HMDB0000684","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbonyl_compounds","NA","NA","NA","Full_match","Full_match","Full_match",209.0927]
["Com_12037_pos","N-(5-Aminopentyl)acetamide","C7_H16_N2_O",144.1266,4.932,"NA","NA","HMDB0002284","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Carboxylic_acid_derivatives","NA","NA","NA","No_results","No_results","Full_match",145.1338]
["Com_12039_neg","trans-Cinnamic acid","C9_H8_O2",148.05343,3.527,"cpd:C00423","map00130__Ubiquinone_and_other_terpenoid-quinone_biosynthesis;map00360__Phenylalanine_metabolism;map01100__Metabolic_pathways","HMDB0000930","NA","Phenylpropanoids_and_polyketides","Cinnamic_acids_and_derivatives","Cinnamic_acids","NA","NA","NA","No_results","Invalid_mass","No_results",147.04626]
["Com_1205_neg","LPC 20:2","C28_H54_N_O7_P",593.369,9.919,"NA","NA","NA","LMGP01050132","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",592.3619]
["Com_12057_neg","N-Acetyl-L-glutamic acid","C7_H11_N_O5",189.0631,2.304,"cpd:C00624","map00220__Arginine_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0001138","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",188.0559]
["Com_12114_pos","3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one","C15_H10_O5",270.05315,5.619,"NA","NA","HMDB0029521","NA","Phenylpropanoids_and_polyketides","Flavonoids","Flavones","NA","NA","NA","Full_match","Partial_match","No_results",271.06049]
["Com_12214_neg","Azelaic acid","C9_H16_O4",188.1038,5.275,"cpd:C08261","NA","HMDB0000784","LMFA01170054","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","Invalid_mass","No_results",187.0965]
["Com_1224_neg","7-Ketocholesterol","C27_H44_O2",400.3338,10.121,"NA","NA","HMDB0000501","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Cholestane_steroids","NA","NA","NA","No_results","No_results","Full_match",399.32648]
["Com_1228_pos","Propionylcarnitine","C10_H19_N_O4",217.132,2.881,"NA","NA","HMDB0000824","LMFA07070105","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","Fatty_Acyls_[FA]","Fatty_esters_[FA07]","Fatty_acyl_carnitines_[FA0707]","Full_match","Full_match","Full_match",218.1392]
["Com_12308_pos","Heptadecanoic Acid","C17_H34_O2",292.24051,8.099,"NA","NA","HMDB0002259","LMFA01010017","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Invalid_mass","No_match","No_results",293.24765]
["Com_12317_pos","(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid","C11_H12_O4",208.07414,5.821,"NA","NA","HMDB0034315","NA","Phenylpropanoids_and_polyketides","Cinnamic_acids_and_derivatives","Hydroxycinnamic_acids_and_derivatives","NA","NA","NA","Full_match","Partial_match","Full_match",209.08173]
["Com_12355_neg","6-Aminonicotinamide","C6_H7_N3_O",137.0595,5.927,"NA","NA","HMDB0247034","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyridinecarboxylic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",136.0523]
["Com_1236_pos","Coumarin","C9_H6_O2",146.03719,2.336,"cpd:C05851","NA","HMDB0001218","NA","Phenylpropanoids_and_polyketides","Coumarins_and_derivatives","-","NA","NA","NA","Full_match","Not_the_top_hit","Full_match",147.04453]
["Com_1239_neg","Phenobarbital","C12_H12_N2_O3",232.0844,5.79,"cpd:C07434","NA","HMDB0015305","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","No_results","Full_match","No_results",231.0771]
["Com_12420_pos","3-Hydroxy-3-methylbutanoic acid","C5_H10_O3",118.06353,2.778,"NA","NA","HMDB0000754","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","Full_match","Full_match",119.07081]
["Com_12458_pos","Kojic acid","C6_H6_O4",164.00675,2.299,"cpd:C14516","NA","HMDB0032923","NA","Organoheterocyclic_compounds","Pyrans","Pyranones_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_results",165.0145]
["Com_1247_pos","Theobromine","C7_H8_N4_O2",180.0651,5.025,"cpd:C07480","map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0002825","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","Full_match","No_results",181.0724]
["Com_125_pos","2-Hydroxycinnamic acid","C9_H8_O3",164.04786,2.312,"NA","NA","HMDB0002641","NA","Phenylpropanoids_and_polyketides","Cinnamic_acids_and_derivatives","Hydroxycinnamic_acids_and_derivatives","NA","NA","NA","Full_match","Not_the_top_hit","Full_match",165.05505]
["Com_12528_pos","LPE 20:2","C25_H48_N_O7_P",505.31871,9.709,"NA","NA","NA","LMGP02050047","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",506.32553]
["Com_12583_pos","Iprobenfos","C13_H21_O3_P_S",288.08919,1.098,"cpd:C15230","NA","HMDB0031768","NA","Benzenoids","Benzene_and_substituted_derivatives","-","NA","NA","NA","No_results","Invalid_mass","No_results",289.09613]
["Com_12707_pos","3-Hydroxyanthranilic Acid","C7_H7_N_O3",153.04305,5.814,"NA","NA","HMDB0001476","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",154.05035]
["Com_12765_neg","D-Ribose-1-phosphate","C5_H11_O8_P",230.01862,1.379,"NA","NA","HMDB0001489","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","Full_match","Full_match",229.01137]
["Com_12767_pos","L-Adrenaline","C9_H13_N_O3",183.09017,5.587,"cpd:C00788","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways;map04024__cAMP_signaling_pathway;map04080__Neuroactive_ligand-receptor_interaction;map04261__Adrenergic_signaling_in_cardiomyocytes;map04923__Regulation_of_lipolysis_in_adipocytes;map04924__Renin_secretion","HMDB0000068","NA","Benzenoids","Phenols","Benzenediols","NA","NA","NA","No_results","No_results","Full_match",184.09744]
["Com_1283_pos","allantoate","C4_H8_N4_O4",176.0541,1.185,"cpd:C00499","map00230__Purine_metabolism;map01100__Metabolic_pathways","HMDB0001209","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",177.06113]
["Com_129_neg","Cholic acid","C24_H40_O5",408.2873,7.273,"cpd:C00695","map00120__Primary_bile_acid_biosynthesis;map01100__Metabolic_pathways;map04976__Bile_secretion","HMDB0000619","LMST04010001","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","Full_match","Full_match","Full_match",407.28]
["Com_12930_pos","N-lactoyl-phenylalanine","C12_H15_N_O4",237.10078,5.73,"NA","NA","HMDB0062175","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",238.10814]
["Com_1294_pos","1,2-dihydroxyheptadec-16-yn-4-yl acetate","C19_H34_O4",343.27279,6.357,"NA","NA","NA","LMFA05000645","NA","NA","NA","Fatty_Acyls_[FA]","Fatty_alcohols_[FA05]","_","Invalid_mass","Invalid_mass","No_results",344.27994]
["Com_12971_pos","D-Tagatose","C6_H12_O6",180.06518,5.937,"cpd:C00795","map00052__Galactose_metabolism","HMDB0003418","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","Invalid_mass","No_results",181.07242]
["Com_1306_pos","Beta-Muricholic acid","C24_H40_O5",408.28815,7.254,"NA","NA","HMDB0000865","LMST04010067","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","No_results","No_results","Full_match",409.29343]
["Com_131_neg","LPC 15:0","C23_H48_N_O7_P",481.31643,8.971,"NA","NA","NA","LMGP01050016","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Full_match","Full_match",480.30927]
["Com_13122_pos","Epitestosterone","C19_H28_O2",288.20928,7.946,"NA","NA","HMDB0000628","LMST02020051","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","Sterols_[ST]","Steroids_[ST02]","C19_steroids_(androgens)_and_derivatives_[ST0202]","No_results","Full_match","Full_match",289.21655]
["Com_1314_pos","Metanephrine","C10_H15_N_O3",197.1055,6.109,"NA","NA","HMDB0004063","NA","Benzenoids","Phenols","Methoxyphenols","NA","NA","NA","No_results","No_results","Full_match",198.1131]
["Com_13161_pos","4-Pyridoxic acid","C8_H9_N_O4",183.05379,3.512,"cpd:C00847","map00750__Vitamin_B6_metabolism;map01100__Metabolic_pathways","HMDB0000017","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyridinecarboxylic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",184.06111]
["Com_132_pos","L-Tyrosine","C9_H11_N_O3",181.07444,2.324,"cpd:C00082","map00130__Ubiquinone_and_other_terpenoid-quinone_biosynthesis;map00350__Tyrosine_metabolism;map00360__Phenylalanine_metabolism;map00400__Phenylalanine,_tyrosine_and_tryptophan_biosynthesis;map00730__Thiamine_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways","HMDB0000158","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",182.08177]
["Com_13237_pos","Tetrahydroaldosterone","C21_H32_O5",364.2235,8.039,"NA","NA","HMDB0258895","NA","Organoheterocyclic_compounds","Oxepanes","-","NA","NA","NA","No_results","No_results","Full_match",365.2307]
["Com_13262_pos","Stearoyl Ethanolamide","C20_H41_N_O2",309.30345,10.061,"NA","NA","HMDB0013078","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","Invalid_mass","No_results","No_results",310.31067]
["Com_13265_neg","Citicoline","C14_H26_N4_O11_P2",488.1095,5.862,"cpd:C00307","map00564__Glycerophospholipid_metabolism;map01100__Metabolic_pathways;map05231__Choline_metabolism_in_cancer","HMDB0001413","NA","Organoheterocyclic_compounds","Pteridines_and_derivatives","Pterins_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",487.102]
["Com_13286_pos","Kinetin","C10_H9_N5_O",215.07992,5.11,"cpd:C08272","NA","HMDB0012245","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","No_results","No_results","Full_match",216.08716]
["Com_13290_pos","10-Nitrolinoleate","C18_H31_N_O4",342.2564,7.599,"NA","NA","HMDB0005049","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Lineolic_acids_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_results",343.2637]
["Com_133_pos","PC (18:0/20:5)","C46_H82_N_O8_P",807.57646,9.595,"NA","NA","NA","LMGP01010807","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",808.58374]
["Com_1337_pos","13-HPODE","C18_H32_O4",312.2304,8.075,"NA","NA","HMDB0003871","LMFA02000034","Lipids_and_lipid-like_molecules","Fatty_Acyls","Lineolic_acids_and_derivatives","Fatty_Acyls_[FA]","Octadecanoids_[FA02]","Other_Octadecanoids_[FA0200]","No_results","No_results","Full_match",313.2375]
["Com_1339_neg","LPE 20:3","C25_H46_N_O7_P",503.301,9.222,"NA","NA","NA","LMGP02050066","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",502.2939]
["Com_13503_pos","LPC 14:1","C22_H44_N_O7_P",465.2865,7.883,"NA","NA","NA","LMGP01050014","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Full_match","No_results",466.2936]
["Com_13507_pos","Ethyl protocatechuate","C9_H10_O4",182.05888,5.26,"NA","NA","HMDB0252031","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_results",183.06638]
["Com_13574_pos","indole-5,6-quinone","C8_H5_N_O2",147.0325,3.837,"cpd:C05579","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways","HMDB0006779","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","-","NA","NA","NA","No_results","No_results","Full_match",148.0397]
["Com_13581_neg","Homovanillic acid","C9_H10_O4",182.05722,4.981,"cpd:C05582","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways;map04728__Dopaminergic_synapse","HMDB0000118","NA","Benzenoids","Phenols","Methoxyphenols","NA","NA","NA","No_results","No_results","Full_match",181.04994]
["Com_1360_neg","1,7-Dimethyluric acid","C7_H8_N4_O3",196.05915,5.186,"cpd:C16356","map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0011103","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","No_results","Full_match","Full_match",195.05176]
["Com_13650_pos","Benzoic acid","C7_H6_O2",122.0349,1.218,"cpd:C00180","map00360__Phenylalanine_metabolism;map01100__Metabolic_pathways","HMDB0001870","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_results",123.0421]
["Com_1366_neg","Chenodeoxycholic Acid","C24_H40_O4",438.2979,7.297,"cpd:C02528","map00120__Primary_bile_acid_biosynthesis;map01100__Metabolic_pathways;map04976__Bile_secretion","HMDB0000518","LMST04010032","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","Invalid_mass","No_results","No_results",437.2907]
["Com_13793_neg","Myricitrin","C21_H20_O12",464.09557,5.505,"cpd:C10108","NA","HMDB0034360","LMPK12112436","Phenylpropanoids_and_polyketides","Flavonoids","Flavonoid_glycosides","Polyketides_[PK]","Flavonoids_[PK12]","Flavones_and_Flavonols_[PK1211]","Full_match","No_results","No_results",463.08838]
["Com_13826_pos","13-OxoODE","C18_H30_O3",316.20375,7.705,"cpd:C14765","map00591__Linoleic_acid_metabolism","HMDB0004668","LMFA02000252","Lipids_and_lipid-like_molecules","Fatty_Acyls","Lineolic_acids_and_derivatives","Fatty_Acyls_[FA]","Octadecanoids_[FA02]","Other_Octadecanoids_[FA0200]","Invalid_mass","No_match","No_match",317.21103]
["Com_1386_pos","Rifapentine","C47_H64_N4_O12",876.45387,6.305,"cpd:C08059","NA","HMDB0015332","NA","Organoheterocyclic_compounds","Naphthofurans","-","NA","NA","NA","No_results","Full_match","No_results",877.46112]
["Com_13903_pos","3-Methyl-2-oxobutanoic acid","C5_H8_O3",116.0477,0.057,"cpd:C00141","map00280__Valine,_leucine_and_isoleucine_degradation;map00290__Valine,_leucine_and_isoleucine_biosynthesis;map00770__Pantothenate_and_CoA_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0030027","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","NA","NA","NA","No_results","No_results","Full_match",117.055]
["Com_1392_neg","LPE 18:3","C23_H42_N_O7_P",475.2696,8.438,"NA","NA","NA","LMGP02050043","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",474.2622]
["Com_14_neg","LPC 16:0","C24_H50_N_O7_P",541.33759,9.43,"NA","NA","NA","LMGP01050113","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",540.33026]
["Com_140_neg","Palmitoleic Acid","C16_H30_O2",254.22424,9.755,"cpd:C08362","map00061__Fatty_acid_biosynthesis","HMDB0003229","LMFA01030056","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","Full_match","Partial_match","Full_match",253.21698]
["Com_1408_neg","D-Gluconic acid","C6_H12_O7",196.05773,1.371,"cpd:C00257","map00030__Pentose_phosphate_pathway;map01100__Metabolic_pathways;map01200__Carbon_metabolism","HMDB0303730","NA","Organic_acids_and_derivatives","Hydroxy_acids_and_derivatives","Medium-chain_hydroxy_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",195.05042]
["Com_1414_pos","D-Proline","C5_H9_N_O2",115.06378,1.147,"cpd:C00763","map00330__Arginine_and_proline_metabolism;map01100__Metabolic_pathways","HMDB0003411","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",116.07105]
["Com_1417_neg","2-Hydroxyhippuric acid","C9_H9_N_O4",149.0472,5.108,"NA","NA","HMDB0000840","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Invalid_mass","No_match",194.0453]
["Com_14193_pos","3-Methoxytyramine","C9_H13_N_O2",167.09503,4.919,"cpd:C05587","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways;map04728__Dopaminergic_synapse","HMDB0000022","NA","Benzenoids","Phenols","Methoxyphenols","NA","NA","NA","No_results","No_results","Full_match",168.10229]
["Com_14240_neg","Resveratrol","C14_H12_O3",228.0784,5.971,"cpd:C03582","map04211__Longevity_regulating_pathway","HMDB0003747","LMPK13090005","Phenylpropanoids_and_polyketides","Stilbenes","-","Polyketides_[PK]","Aromatic_polyketides_[PK13]","Diphenyl_ethers,_biphenyls,_dibenzyls_and_stilbenes_[PK1309]","No_results","Full_match","No_results",227.0711]
["Com_14262_pos","3-Methylcrotonylglycine","C7_H11_N_O3",157.07413,7.301,"cpd:C20828","NA","HMDB0000459","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","No_results",158.08141]
["Com_143_pos","N-Acetylglycine","C4_H7_N_O3",117.04281,1.547,"NA","NA","HMDB0000532","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",235.09285]
["Com_14316_neg","Miquelianin","C21_H18_O13",478.07424,5.574,"NA","NA","HMDB0029212","LMPK12112173","Phenylpropanoids_and_polyketides","Flavonoids","Flavonoid_glycosides","Polyketides_[PK]","Flavonoids_[PK12]","Flavones_and_Flavonols_[PK1211]","Full_match","No_results","No_results",477.06693]
["Com_14335_pos","Prostaglandin A3","C20_H28_O4",314.18848,7.109,"NA","NA","NA","LMFA03010140","NA","NA","NA","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","Invalid_mass","No_results","No_match",315.19574]
["Com_1439_neg","4-Hydroxyhippuric acid","C9_H9_N_O4",195.05271,5.012,"NA","NA","HMDB0013678","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Full_match","Full_match",194.04549]
["Com_144_pos","Valine","C5_H11_N_O2",117.0795,1.692,"cpd:C16436","NA","HMDB0000883","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",118.0868]
["Com_14405_pos","Dehydrocholic acid","C24_H34_O5",402.23889,8.817,"cpd:C13154","NA","NA","LMST04010106","NA","NA","NA","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","No_results","No_results","Full_match",403.24591]
["Com_1442_pos","PC (15:0/16:1)","C39_H76_N_O8_P",717.53212,10.905,"NA","NA","NA","LMGP01010535","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",718.54132]
["Com_14493_pos","Vitamin A","C20_H30_O",286.22997,8.851,"cpd:C00473","map00830__Retinol_metabolism;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption","HMDB0000305","LMPR01090001","Lipids_and_lipid-like_molecules","Prenol_lipids","Retinoids","Prenol_Lipids_[PR]","Isoprenoids_[PR01]","Retinoids_[PR0109]","No_results","No_results","Full_match",287.2374]
["Com_14494_pos","Porphobilinogen","C10_H14_N2_O4",226.0959,4.939,"cpd:C00931","map00860__Porphyrin_and_chlorophyll_metabolism;map01100__Metabolic_pathways","HMDB0000245","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","No_results","No_results","Full_match",227.10338]
["Com_14511_neg","5'-Adenylic acid","C10_H14_N5_O7_P",347.0618,5.186,"cpd:C00020","map00230__Purine_metabolism;map01100__Metabolic_pathways;map01523__Antifolate_resistance;map04022__cGMP-PKG_signaling_pathway;map04024__cAMP_signaling_pathway;map04068__FoxO_signaling_pathway;map04150__mTOR_signaling_pathway;map04151__PI3K-Akt_signaling_pathway;map04152__AMPK_signaling_pathway;map04211__Longevity_regulating_pathway;map04740__Olfactory_transduction;map04742__Taste_transduction;map04923__Regulation_of_lipolysis_in_adipocytes;map04924__Renin_secretion","HMDB0011617","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",346.0543]
["Com_1452_neg","12-Hydroxydodecanoic acid","C12_H24_O3",216.1721,7.081,"cpd:C08317","NA","HMDB0002059","NA","Organic_acids_and_derivatives","Hydroxy_acids_and_derivatives","Medium-chain_hydroxy_acids_and_derivatives","NA","NA","NA","No_results","Full_match","No_results",215.165]
["Com_14527_pos","Nicotinuric acid","C8_H8_N2_O3",180.05488,5.261,"cpd:C05380","map00760__Nicotinate_and_nicotinamide_metabolism","HMDB0003269","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Invalid_mass","No_results",181.06215]
["Com_146_pos","Proline","C5_H9_N_O2",115.06382,1.429,"cpd:C16435","NA","HMDB0003411","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",116.0711]
["Com_1460_neg","LPC 17:1","C25_H50_N_O7_P",553.3377,9.207,"NA","NA","NA","LMGP01050126","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",552.3307]
["Com_14614_pos","5beta-Androstane-3,17-dione","C19_H28_O2",288.20944,6.144,"cpd:C03772","map00140__Steroid_hormone_biosynthesis","HMDB0003769","LMST02020058","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","Sterols_[ST]","Steroids_[ST02]","C19_steroids_(androgens)_and_derivatives_[ST0202]","No_results","No_results","Full_match",289.21722]
["Com_14626_pos","Methyltestosterone","C20_H30_O2",302.2251,9.61,"cpd:C07198","NA","HMDB0015655","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","NA","NA","NA","No_results","No_results","Full_match",303.2325]
["Com_14691_pos","8,15-Dihete","C20_H32_O4",336.2289,6.768,"NA","NA","HMDB0010219","LMFA03060109","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Hydroxy/hydroperoxyeicosatetraenoic_acids_[FA0306]","No_results","No_results","Full_match",337.2362]
["Com_1482_neg","LPE 22:5","C27_H46_N_O7_P",527.3009,9.072,"NA","NA","NA","LMGP02050070","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",526.2941]
["Com_1484_neg","Succinic acid","C4_H6_O4",118.02574,2.526,"cpd:C00042","map00020__Citrate_cycle_(TCA_cycle);map00190__Oxidative_phosphorylation;map00250__Alanine,_aspartate_and_glutamate_metabolism;map00350__Tyrosine_metabolism;map00360__Phenylalanine_metabolism;map00620__Pyruvate_metabolism;map00630__Glyoxylate_and_dicarboxylate_metabolism;map00640__Propanoate_metabolism;map00650__Butanoate_metabolism;map00760__Nicotinate_and_nicotinamide_metabolism;map00920__Sulfur_metabolism","HMDB0000254","LMFA01170043","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Dicarboxylic_acids_and_derivatives","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","Invalid_mass","No_results",117.01845]
["Com_14842_neg","Mevalonic acid","C6_H12_O4",148.07288,4.784,"cpd:C00418","map00900__Terpenoid_backbone_biosynthesis;map01100__Metabolic_pathways;map04216__Ferroptosis","HMDB0000227","LMFA01050352","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Hydroxy_fatty_acids_[FA0105]","No_results","No_results","Full_match",147.06563]
["Com_1488_neg","Hydrocortisone","C21_H30_O5",362.20927,6.096,"cpd:C00735","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04080__Neuroactive_ligand-receptor_interaction;map04927__Cortisol_synthesis_and_secretion;map04934__Cushing's_syndrome;map04960__Aldosterone-regulated_sodium_reabsorption;map04976__Bile_secretion;map05200__Pathways_in_cancer;map05215__Prostate_cancer","HMDB0000063","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","NA","NA","NA","No_results","No_results","Full_match",361.20264]
["Com_14929_neg","17-AAG","C31_H43_N3_O8",567.28411,12.002,"NA","NA","HMDB0244762","NA","Phenylpropanoids_and_polyketides","Macrolactams","-","NA","NA","NA","Invalid_mass","No_results","No_results",566.2771]
["Com_1493_pos","3,5-Dihydroxyphenylglycine","C8_H9_N_O4",183.05367,5.325,"NA","NA","HMDB0243702","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",184.06094]
["Com_14990_neg","20-Carboxy-Leukotriene B4","C20_H30_O6",366.2041,6.018,"NA","NA","HMDB0006059","LMFA03020016","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Leukotrienes_[FA0302]","No_results","No_results","Full_match",365.19699]
["Com_14992_pos","Phe-Phe","C18_H20_N2_O3",312.14804,5.426,"NA","NA","HMDB0013302","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",313.15509]
["Com_15_neg","Uric acid","C5_H4_N4_O3",168.02763,1.819,"cpd:C00366","map00230__Purine_metabolism;map01100__Metabolic_pathways;map04976__Bile_secretion","HMDB0000289","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",167.02025]
["Com_15025_neg","LPC 20:3","C28_H52_N_O7_P",591.3505,9.591,"NA","NA","NA","LMGP01050139","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",590.3432]
["Com_1505_pos","Cortisol","C21_H30_O5",362.20993,6.082,"cpd:C00735","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04080__Neuroactive_ligand-receptor_interaction;map04927__Cortisol_synthesis_and_secretion;map04934__Cushing's_syndrome;map04960__Aldosterone-regulated_sodium_reabsorption;map04976__Bile_secretion;map05200__Pathways_in_cancer;map05215__Prostate_cancer","HMDB0000063","LMST02030001","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","Full_match","Full_match","Full_match",363.21722]
["Com_15217_pos","alpha-Farnesene","C15_H24",204.18816,7.71,"cpd:C09665","NA","HMDB0036065","NA","Lipids_and_lipid-like_molecules","Prenol_lipids","Sesquiterpenoids","NA","NA","NA","No_results","No_results","Full_match",205.19556]
["Com_1524_pos","PE (18:2/18:2)","C41_H74_N_O8_P",739.51618,11.018,"NA","NA","NA","LMGP02010112","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Diacylglycerophosphoethanolamines_[GP0201]","No_results","Full_match","No_results",740.52344]
["Com_15318_pos","Benzophenone","C13_H10_O",182.07071,5.314,"cpd:C06354","NA","HMDB0032049","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzophenones","NA","NA","NA","No_results","Invalid_mass","No_match",183.07785]
["Com_15440_neg","Rosuvastatin","C22_H28_F_N3_O6_S",481.16835,6.133,"NA","NA","HMDB0015230","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","No_results","Full_match","No_results",480.16107]
["Com_15477_pos","Phenylacetylglycine","C10_H11_N_O3",193.0745,5.67,"cpd:C05598","map00360__Phenylalanine_metabolism","HMDB0000821","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",194.0817]
["Com_15541_pos","Androsterone","C19_H30_O2",290.22461,6.719,"cpd:C00523","map00140__Steroid_hormone_biosynthesis","HMDB0000031","LMST02020001","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","Sterols_[ST]","Steroids_[ST02]","C19_steroids_(androgens)_and_derivatives_[ST0202]","No_results","No_results","Full_match",291.23199]
["Com_1565_neg","Clobenpropit","C14_H17_Cl_N4_S",308.08734,6.477,"cpd:C17934","NA","HMDB0250329","NA","Benzenoids","Benzene_and_substituted_derivatives","Halobenzenes","NA","NA","NA","No_results","Full_match","No_results",307.08002]
["Com_15717_neg","N-Acetyl-1-aspartylglutamic acid","C11_H16_N2_O8",304.09034,2.454,"NA","NA","HMDB0255414","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",303.08298]
["Com_15785_neg","P-Aminohippuric Acid","C9_H10_N2_O3",194.0687,5.018,"NA","NA","HMDB0001867","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",193.0616]
["Com_158_pos","Isoquinoline","C9_H7_N",129.05828,5.89,"cpd:C06323","NA","HMDB0034244","NA","Organoheterocyclic_compounds","Isoquinolines_and_derivatives","-","NA","NA","NA","Full_match","Full_match","No_results",130.06554]
["Com_1585_pos","7-Ketodeoxycholic acid","C24_H38_O5",406.27251,8.363,"NA","NA","HMDB0000391","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",407.27982]
["Com_159_neg","Isocitric acid","C6_H8_O7",192.02642,1.609,"cpd:C00311","map00020__Citrate_cycle_(TCA_cycle);map00630__Glyoxylate_and_dicarboxylate_metabolism;map01100__Metabolic_pathways;map01200__Carbon_metabolism;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids;map04922__Glucagon_signaling_pathway;map05230__Central_carbon_metabolism_in_cancer","HMDB0000193","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Tricarboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",191.01909]
["Com_15914_pos","1-Naphthol","C10_H8_O",144.05793,5.184,"cpd:C11714","map00980__Metabolism_of_xenobiotics_by_cytochrome_P450","HMDB0012138","NA","Benzenoids","Naphthalenes","Naphthols_and_derivatives","NA","NA","NA","No_results","Full_match","Full_match",145.06535]
["Com_15943_pos","Pantetheine","C11_H22_N2_O4_S",278.13096,5.29,"cpd:C00831","map00770__Pantothenate_and_CoA_biosynthesis","HMDB0003426","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",279.13812]
["Com_15955_neg","Gly-Phe","C11_H14_N2_O3",222.10017,5.634,"NA","NA","HMDB0028848","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",221.09273]
["Com_1611_pos","Acetylcholine","C7_H15_N_O2",145.11066,1.397,"cpd:C01996","map00564__Glycerophospholipid_metabolism;map04024__cAMP_signaling_pathway;map04080__Neuroactive_ligand-receptor_interaction;map04721__Synaptic_vesicle_cycle;map04725__Cholinergic_synapse;map04742__Taste_transduction;map04810__Regulation_of_actin_cytoskeleton;map04911__Insulin_secretion;map04970__Salivary_secretion;map04971__Gastric_acid_secretion;map04972__Pancreatic_secretion;map04976__Bile_secretion;map05033__Nicotine_addiction","HMDB0000895","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Quaternary_ammonium_salts","NA","NA","NA","Full_match","Full_match","No_results",146.11795]
["Com_1620_pos","PC (17:0/18:1)","C43_H84_N_O8_P",773.59388,11.59,"NA","NA","NA","LMGP01010711","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",774.60144]
["Com_1624_neg","LPC 20:1","C28_H56_N_O7_P",595.38475,10.509,"NA","NA","NA","LMGP01050131","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",594.37756]
["Com_1646_pos","Artemisinin","C15_H22_O5",282.1471,7.06,"cpd:C09538","NA","NA","NA","NA","NA","NA","NA","NA","NA","Full_match","No_results","No_results",283.1543]
["Com_165_neg","LPE 20:4","C25_H44_N_O7_P",501.28527,8.848,"NA","NA","NA","LMGP02050067","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",500.27798]
["Com_16538_pos","N4-Acetylcytidine","C11_H15_N3_O6",285.09661,4.893,"NA","NA","HMDB0005923","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleosides","-","NA","NA","NA","No_results","Full_match","Full_match",286.10382]
["Com_16622_neg","Propionyl-L-carnitine","C10_H19_N_O4",217.13089,5.929,"NA","NA","HMDB0000824","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","NA","NA","NA","No_results","No_results","Full_match",216.1236]
["Com_16726_pos","1,3-Dimethyluric Acid","C7_H8_N4_O3",196.059,5.942,"NA","NA","HMDB0001857","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","No_results","No_results","Full_match",197.0663]
["Com_16762_neg","Guanosine monophosphate","C10_H14_N5_O8_P",363.05815,1.808,"cpd:C00144","map00230__Purine_metabolism;map01100__Metabolic_pathways;map01523__Antifolate_resistance;map04022__cGMP-PKG_signaling_pathway;map04740__Olfactory_transduction;map04742__Taste_transduction;map04744__Phototransduction","HMDB0001397","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleotides","Purine_ribonucleotides","NA","NA","NA","No_results","No_results","Full_match",362.05087]
["Com_1679_pos","Nicotinamide","C6_H6_N2_O",122.0485,1.925,"cpd:C00153","map00760__Nicotinate_and_nicotinamide_metabolism;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption","HMDB0001406","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyridinecarboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",123.0558]
["Com_168_neg","Glycoursodeoxycholic acid","C26_H43_N_O5",449.31395,7.451,"NA","NA","HMDB0000708","LMST05030016","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Steroid_conjugates_[ST05]","Glycine_conjugates_[ST0503]","Full_match","Full_match","Full_match",448.30652]
["Com_1683_pos","Allantoin","C4_H6_N4_O3",158.0434,1.099,"cpd:C01551","NA","HMDB0000462","NA","Organoheterocyclic_compounds","Azoles","Imidazoles","NA","NA","NA","No_results","No_results","Full_match",159.05067]
["Com_16870_neg","Gamma-Glu-Leu","C11_H20_N2_O5",260.13698,6.047,"NA","NA","HMDB0011171","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",259.1297]
["Com_16871_neg","Riboflavin-5-phosphate","C17_H21_N4_O9_P",456.1031,5.809,"cpd:C00061","map00190__Oxidative_phosphorylation;map00740__Riboflavin_metabolism;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption","HMDB0001520","NA","Nucleosides,_nucleotides,_and_analogues","Flavin_nucleotides","-","NA","NA","NA","No_results","No_results","Full_match",455.0958]
["Com_1691_pos","D-Sphingosine","C18_H37_N_O2",299.2829,6.798,"NA","NA","HMDB0000252","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","Full_match","Full_match","Full_match",300.2902]
["Com_17_neg","LPC 18:2","C26_H50_N_O7_P",565.33758,9.061,"NA","NA","NA","LMGP01050137","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",564.33026]
["Com_1702_pos","Uracil","C4_H4_N2_O2",112.0279,2.183,"cpd:C00106","map00240__Pyrimidine_metabolism;map00410__beta-Alanine_metabolism;map00770__Pantothenate_and_CoA_biosynthesis;map01100__Metabolic_pathways","HMDB0000300","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",113.0352]
["Com_17050_pos","2-Methoxyestrone","C19_H24_O3",300.1689,5.454,"cpd:C05299","map00140__Steroid_hormone_biosynthesis","HMDB0000010","LMST02010033","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Estrane_steroids","Sterols_[ST]","Steroids_[ST02]","C18_steroids_(estrogens)_and_derivatives_[ST0201]","No_results","Invalid_mass","No_results",301.17618]
["Com_1706_neg","Phloretin","C15_H14_O5",274.08402,6.38,"cpd:C00774","NA","HMDB0003306","LMPK12120525","Phenylpropanoids_and_polyketides","Linear_1,3-diarylpropanoids","Chalcones_and_dihydrochalcones","Polyketides_[PK]","Flavonoids_[PK12]","Chalcones_and_dihydrochalcones_[PK1212]","No_results","Full_match","No_results",273.07675]
["Com_17077_neg","2-Hydroxy-2-methylbutanoic acid","C5_H10_O3",118.06279,5.32,"NA","NA","HMDB0001987","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","No_results","Full_match",235.11839]
["Com_17106_neg","N-Acetyl-L-tyrosine","C11_H13_N_O4",223.08415,5.238,"NA","NA","HMDB0000866","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",222.0769]
["Com_1717_neg","4-Hydroxy-L-Glutamic Acid","C5_H7_N_O5",161.03164,1.485,"NA","NA","HMDB0002273","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",160.02437]
["Com_17199_pos","Prostaglandin F2alpha","C20_H34_O5",354.24119,7.421,"cpd:C00639","map00590__Arachidonic_acid_metabolism;map01100__Metabolic_pathways;map04072__Phospholipase_D_signaling_pathway;map04080__Neuroactive_ligand-receptor_interaction;map04726__Serotonergic_synapse;map04913__Ovarian_steroidogenesis;map04921__Oxytocin_signaling_pathway;map04976__Bile_secretion","HMDB0010199","LMFA03010002","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","No_results","No_results","Full_match",355.24887]
["Com_172_pos","Methyl indole-3-acetate","C11_H11_N_O2",189.0794,5.89,"NA","NA","HMDB0029738","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",190.0866]
["Com_1723_pos","Hexanoylcarnitine","C13_H25_N_O4",259.1791,5.414,"NA","NA","HMDB0000756","LMFA07070070","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","Fatty_Acyls_[FA]","Fatty_esters_[FA07]","Fatty_acyl_carnitines_[FA0707]","Full_match","Full_match","No_results",260.1865]
["Com_17398_pos","N2,N2-Dimethylguanosine","C12_H17_N5_O5",311.12368,4.985,"NA","NA","HMDB0004824","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleosides","-","NA","NA","NA","No_results","Full_match","Full_match",312.13077]
["Com_17455_neg","CTP","C9_H16_N3_O14_P3",482.98314,5.379,"cpd:C00063","map00240__Pyrimidine_metabolism;map00515__Mannose_type_O-glycan_biosynthesis;map01100__Metabolic_pathways","HMDB0000082","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",481.97586]
["Com_1748_neg","Dehydroisoandrosterone sulfate","C19_H28_O5_S",368.1653,10.39,"NA","NA","HMDB0001032","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Sulfated_steroids","NA","NA","NA","No_results","Full_match","No_results",367.1582]
["Com_175_pos","Omeprazole sulphone","C17_H19_N3_O4_S",361.11048,5.883,"NA","NA","HMDB0014012","NA","Organoheterocyclic_compounds","Benzimidazoles","Sulfinylbenzimidazoles","NA","NA","NA","Full_match","Full_match","No_results",362.1178]
["Com_176_pos","Acetyl-L-carnitine","C9_H17_N_O4",203.1162,1.465,"NA","NA","HMDB0240773","LMFA07070050","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","Fatty_Acyls_[FA]","Fatty_esters_[FA07]","Fatty_acyl_carnitines_[FA0707]","Full_match","Full_match","Full_match",204.12344]
["Com_17723_pos","Thiamine","C12_H17_N4_O_S",265.1127,5.506,"cpd:C00378","map00730__Thiamine_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters;map04122__Sulfur_relay_system;map04977__Vitamin_digestion_and_absorption","HMDB0000235","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","No_results","No_results","Full_match",266.12]
["Com_1782_pos","4-Hydroxy-6-methyl-2-pyrone","C6_H6_O3",126.03218,5.894,"cpd:C02752","NA","NA","NA","NA","NA","NA","NA","NA","NA","Full_match","Full_match","Full_match",127.03951]
["Com_179_neg","Phenylacetaldehyde","C8_H8_O",120.0567,6.071,"cpd:C00601","map00360__Phenylalanine_metabolism;map01100__Metabolic_pathways","HMDB0006236","NA","Benzenoids","Benzene_and_substituted_derivatives","Phenylacetaldehydes","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",165.055]
["Com_17901_pos","Estradiol","C18_H24_O2",272.17841,6.038,"cpd:C00951","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map01522__Endocrine_resistance;map04913__Ovarian_steroidogenesis;map04915__Estrogen_signaling_pathway;map04917__Prolactin_signaling_pathway;map04961__Endocrine_and_other_factor-regulated_calcium_reabsorption;map05200__Pathways_in_cancer;map05215__Prostate_cancer;map05224__Breast_cancer","HMDB0000151","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Estrane_steroids","NA","NA","NA","No_results","No_results","Full_match",273.18567]
["Com_17973_neg","Glycerol-3-phosphate","C3_H9_O6_P",172.01297,1.395,"cpd:C03189","NA","HMDB0252849","NA","Lipids_and_lipid-like_molecules","Glycerophospholipids","Glycerophosphates","NA","NA","NA","No_results","No_results","Full_match",171.00589]
["Com_180_neg","4-Oxoproline","C5_H7_N_O3",129.04176,2.182,"cpd:C01877","map00330__Arginine_and_proline_metabolism","HMDB0304793","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",128.03442]
["Com_1819_pos","Norfentanyl","C14_H20_N2_O",232.1583,5.317,"NA","NA","HMDB0061006","NA","Benzenoids","Benzene_and_substituted_derivatives","Anilides","NA","NA","NA","Full_match","Full_match","No_results",233.1656]
["Com_1826_pos","Cefmetazole","C15_H17_N7_O5_S3",471.04693,5.365,"cpd:C08103","NA","HMDB0014419","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","No_results","No_results",472.05423]
["Com_18262_neg","Glycyl-L-leucine","C8_H16_N2_O3",188.11568,5.09,"cpd:C02155","NA","HMDB0028929","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",187.10834]
["Com_18303_pos","(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate","C9_H12_O7_S",264.03073,3.502,"NA","NA","HMDB0000559","NA","Organic_acids_and_derivatives","Organic_sulfuric_acids_and_derivatives","Arylsulfates","NA","NA","NA","No_results","No_results","Full_match",265.03781]
["Com_18486_pos","N7-Methylguanosine","C11_H17_N5_O5",299.12249,6.156,"cpd:C20674","NA","NA","NA","NA","NA","NA","NA","NA","NA","No_results","No_results","Full_match",599.25226]
["Com_1857_pos","Caffeine","C8_H10_N4_O2",194.07993,5.937,"cpd:C07481","map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0001847","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","Full_match","No_match",195.08719]
["Com_18582_pos","Morin","C15_H10_O7",302.0454,5.12,"cpd:C10105","NA","HMDB0030796","LMPK12112517","Phenylpropanoids_and_polyketides","Flavonoids","Flavones","Polyketides_[PK]","Flavonoids_[PK12]","Flavones_and_Flavonols_[PK1211]","No_results","Invalid_mass","No_results",303.0527]
["Com_18611_neg","2-Hydroxy-1,4-naphthoquinone","C10_H6_O3",174.03282,0.37,"NA","NA","HMDB0253997","NA","Benzenoids","Naphthalenes","Naphthoquinones","NA","NA","NA","No_results","Invalid_mass","No_results",173.02554]
["Com_1863_neg","Itaconic acid","C5_H6_O4",130.02576,2.31,"cpd:C00490","NA","HMDB0002092","LMFA01170063","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","Invalid_mass","No_results",129.01855]
["Com_1865_pos","Bilirubin","C33_H36_N4_O6",584.26521,5.493,"cpd:C00486","map00860__Porphyrin_and_chlorophyll_metabolism;map01100__Metabolic_pathways;map04976__Bile_secretion","HMDB0000054","NA","Organoheterocyclic_compounds","Tetrapyrroles_and_derivatives","Bilirubins","NA","NA","NA","No_results","Full_match","Full_match",585.27277]
["Com_18792_neg","3-Chloro-L-tyrosine","C9_H10_Cl_N_O3",215.03433,5.407,"NA","NA","HMDB0001885","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",214.02699]
["Com_189_neg","Val-Ser","C8_H16_N2_O4",204.1104,1.52,"NA","NA","HMDB0029136","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",203.1031]
["Com_19_neg","Testosterone sulfate","C19_H28_O5_S",368.16545,8.131,"NA","NA","HMDB0002833","LMST05020032","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Sulfated_steroids","Sterols_[ST]","Steroid_conjugates_[ST05]","Sulfates_[ST0502]","Full_match","Full_match","No_results",367.15814]
["Com_19087_pos","LPC 18:4","C26_H46_N_O7_P",515.30232,8.106,"NA","NA","NA","LMGP01050129","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Full_match","No_results",516.30896]
["Com_19198_pos","Syringic acid","C9_H10_O5",198.05362,6.001,"cpd:C10833","NA","HMDB0002085","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",199.0609]
["Com_192_neg","Ethyl paraben","C9_H10_O3",166.06225,6.06,"NA","NA","HMDB0032573","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",165.05492]
["Com_19224_pos","Emodin","C15_H10_O5",270.05117,1.17,"cpd:C10343","NA","HMDB0035214","LMPK13040008","Benzenoids","Anthracenes","Anthraquinones","Polyketides_[PK]","Aromatic_polyketides_[PK13]","Anthracenes_and_phenanthrenes_[PK1304]","No_results","Invalid_mass","No_results",253.0479]
["Com_1924_neg","3-O-Feruloylquinic acid","C17_H20_O9",368.11042,5.37,"cpd:C02572","NA","HMDB0030669","NA","Organic_oxygen_compounds","Organooxygen_compounds","Alcohols_and_polyols","NA","NA","NA","No_results","No_results","Full_match",367.10306]
["Com_19253_neg","Xanthosine","C10_H12_N4_O6",284.07554,4.65,"cpd:C01762","map00230__Purine_metabolism;map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0000299","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleosides","-","NA","NA","NA","No_results","Full_match","Full_match",283.06827]
["Com_1926_pos","Febuxostat","C16_H16_N2_O3_S",316.0886,7.009,"NA","NA","HMDB0252185","NA","Organoheterocyclic_compounds","Azoles","Thiazoles","NA","NA","NA","Full_match","No_results","No_results",317.0959]
["Com_1931_pos","PC (20:3/20:3)","C48_H84_N_O8_P",833.59452,6.538,"NA","NA","NA","LMGP01011888","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",834.60187]
["Com_19412_neg","S-Sulfo-L-cysteine","C3_H7_N_O5_S2",200.9759,1.415,"cpd:C05824","map00270__Cysteine_and_methionine_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0000731","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",199.96869]
["Com_1964_pos","Estazolam","C16_H11_Cl_N4",294.06781,6.195,"cpd:C06981","NA","HMDB0015346","NA","Organoheterocyclic_compounds","Benzodiazepines","1,4-benzodiazepines","NA","NA","NA","Full_match","Full_match","No_results",295.07501]
["Com_19656_pos","Glycine anhydride","C4_H6_N2_O2",114.0435,2.182,"cpd:C02777","NA","NA","NA","NA","NA","NA","NA","NA","NA","No_results","Invalid_mass","No_results",115.0508]
["Com_19690_pos","PC (18:0/18:1)","C44_H86_N_O8_P",787.6089,6.459,"NA","NA","NA","LMGP01010761","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",788.6161]
["Com_197_neg","Hippuric acid","C9_H9_N_O3",179.05763,5.407,"cpd:C01586","map00360__Phenylalanine_metabolism","HMDB0000714","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",178.05043]
["Com_19775_pos","Anacardic acid","C22_H36_O3",366.27678,9.132,"cpd:C10759","NA","HMDB0033896","LMPK15040001","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","Polyketides_[PK]","_","_","No_results","Invalid_mass","No_results",367.28409]
["Com_1991_neg","L-Tryptophan","C11_H12_N2_O2",204.08933,5.951,"cpd:C00078","map00260__Glycine,_serine_and_threonine_metabolism;map00380__Tryptophan_metabolism;map00400__Phenylalanine,_tyrosine_and_tryptophan_biosynthesis;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids;map04726__Serotonergic_synapse;map04974__Protein_digestion_and_absorption;map04978__Mineral_absorption;map05143__African_trypanosomiasis","HMDB0000929","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",203.08208]
["Com_1997_neg","LPE 20:5","C25_H42_N_O7_P",499.2698,8.383,"NA","NA","NA","LMGP02050053","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",498.2625]
["Com_2_pos","PC (17:1/17:1)","C42_H80_N_O8_P",757.56295,9.241,"NA","NA","NA","LMGP01010728","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",758.57019]
["Com_200_neg","LPC 22:6","C30_H50_N_O7_P",613.33763,8.913,"NA","NA","NA","LMGP01050056","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",612.33044]
["Com_20036_pos","Adenosine 5'-monophosphate","C10_H14_N5_O7_P",347.06406,0.556,"cpd:C00020","map00230__Purine_metabolism;map01100__Metabolic_pathways;map01523__Antifolate_resistance;map04022__cGMP-PKG_signaling_pathway;map04024__cAMP_signaling_pathway;map04068__FoxO_signaling_pathway;map04150__mTOR_signaling_pathway;map04151__PI3K-Akt_signaling_pathway;map04152__AMPK_signaling_pathway;map04211__Longevity_regulating_pathway;map04740__Olfactory_transduction;map04742__Taste_transduction;map04923__Regulation_of_lipolysis_in_adipocytes;map04924__Renin_secretion","HMDB0000045","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleotides","Purine_ribonucleotides","NA","NA","NA","No_results","Full_match","Full_match",348.07117]
["Com_20138_pos","Lenalidomide","C13_H13_N3_O3",276.12556,6.553,"NA","NA","HMDB0014623","NA","Organoheterocyclic_compounds","Isoindoles_and_derivatives","Isoindolines","NA","NA","NA","Invalid_mass","No_results","No_results",277.13287]
["Com_20197_pos","PC (16:0/16:1)","C40_H78_N_O8_P",731.54703,7.57,"NA","NA","NA","LMGP01010566","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",732.5545]
["Com_20273_pos","Estriol","C18_H24_O3",288.17043,7.979,"cpd:C05141","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways","HMDB0000153","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Estrane_steroids","NA","NA","NA","Invalid_mass","No_results","No_results",289.1777]
["Com_20309_pos","Leukotriene B4 Ethanolamide","C22_H37_N_O4",401.25721,8.268,"NA","NA","HMDB0002304","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","Invalid_mass","No_results","No_results",402.2645]
["Com_20483_neg","Orotidine","C10_H12_N2_O8",288.0587,5.757,"NA","NA","HMDB0000788","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleosides","-","NA","NA","NA","No_results","No_results","Full_match",287.0514]
["Com_2058_neg","LPC 22:4","C30_H54_N_O7_P",617.36906,9.703,"NA","NA","NA","LMGP01050124","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",616.36169]
["Com_20683_neg","2,5-Furandicarboxylic acid","C6_H4_O5",156.00635,1.635,"NA","NA","HMDB0004812","NA","Organoheterocyclic_compounds","Furans","Furoic_acid_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",357.01105]
["Com_20872_pos","N-Stearoyl taurine","C20_H41_N_O4_S",782.55045,8.635,"NA","NA","HMDB0240595","LMFA08020078","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_amides","Fatty_Acyls_[FA]","Fatty_amides_[FA08]","N-acyl_amines_[FA0802]","No_results","Invalid_mass","No_results",392.28189]
["Com_2088_neg","20-hydroxy Leukotriene B4","C20_H32_O5",334.21421,7.714,"NA","NA","NA","LMFA03020018","NA","NA","NA","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Leukotrienes_[FA0302]","Invalid_mass","Invalid_mass","No_match",333.207]
["Com_2090_pos","PC (18:0/18:0)","C44_H88_N_O8_P",789.61693,11.525,"NA","NA","NA","LMGP01010006","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Invalid_mass","No_results",790.62427]
["Com_20957_pos","2-Naphthol","C10_H8_O",144.05803,6.544,"cpd:C11713","map00980__Metabolism_of_xenobiotics_by_cytochrome_P450","HMDB0012322","NA","Benzenoids","Naphthalenes","Naphthols_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",145.06534]
["Com_20962_pos","Taxifolin","C15_H12_O7",248.0931,1.649,"cpd:C01617","map01100__Metabolic_pathways","HMDB0303943","LMPK12140721","Phenylpropanoids_and_polyketides","Flavonoids","Flavans","Polyketides_[PK]","Flavonoids_[PK12]","Flavanones_[PK1214]","No_results","Invalid_mass","No_results",249.10065]
["Com_21106_neg","Tropisetron","C17_H20_N2_O2",284.15239,5.386,"cpd:C13666","NA","NA","NA","NA","NA","NA","NA","NA","NA","No_results","Full_match","No_results",283.14511]
["Com_2119_neg","Lauric Acid","C12_H24_O2",200.17702,8.491,"cpd:C02679","map00061__Fatty_acid_biosynthesis;map01100__Metabolic_pathways","HMDB0303348","LMFA01010012","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","No_results","No_results","Full_match",199.16968]
["Com_21205_pos","PC (18:1/20:5)","C46_H80_N_O8_P",1611.12876,5.783,"NA","NA","NA","LMGP01010907","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Invalid_mass","No_results",806.57166]
["Com_2127_neg","D-Glucuronic acid","C6_H10_O7",194.04206,1.353,"cpd:C16245","NA","HMDB0000127","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",193.03468]
["Com_213_neg","LPC 16:1","C24_H48_N_O7_P",539.322,8.76,"NA","NA","NA","LMGP01050022","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",538.3148]
["Com_2135_pos","D-(+)-Maltose","C12_H22_O11",364.09896,1.386,"NA","NA","HMDB0000163","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",365.10632]
["Com_21425_pos","Temazepam","C16_H13_Cl_N2_O2",300.06873,5.702,"cpd:C07125","NA","HMDB0014376","NA","Organoheterocyclic_compounds","Benzodiazepines","1,4-benzodiazepines","NA","NA","NA","No_results","Invalid_mass","No_results",301.07602]
["Com_2160_pos","5-Hydroxyindole","C8_H7_N_O",133.0532,5.329,"NA","NA","HMDB0059805","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Hydroxyindoles","NA","NA","NA","Full_match","Not_the_top_hit","Full_match",134.0605]
["Com_21626_pos","Sulfamethazine","C12_H14_N4_O2_S",278.0862,5.762,"cpd:C19530","NA","HMDB0015522","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzenesulfonamides","NA","NA","NA","No_results","Invalid_mass","No_results",279.09427]
["Com_21668_pos","2-Methylbutyroylcarnitine","C12_H23_N_O4",245.16376,8.297,"NA","NA","HMDB0000378","LMFA07070034","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","Fatty_Acyls_[FA]","Fatty_esters_[FA07]","Fatty_acyl_carnitines_[FA0707]","No_results","No_results","Full_match",246.17033]
["Com_2169_neg","LPE 16:0","C21_H44_N_O7_P",453.28524,9.039,"NA","NA","NA","LMGP02050036","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","Full_match",452.27792]
["Com_217_pos","PC (18:1/18:1)","C44_H84_N_O8_P",785.5941,9.523,"NA","NA","NA","LMGP01012163","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",786.60138]
["Com_21700_pos","Celestolide","C17_H24_O",244.18277,7.8,"NA","NA","HMDB0031867","NA","Benzenoids","Indanes","-","NA","NA","NA","Full_match","No_results","No_results",245.19005]
["Com_21732_pos","Epitestosterone glucuronide","C25_H36_O8",464.24209,6.093,"NA","NA","HMDB0258856","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Steroidal_glycosides","NA","NA","NA","No_results","Full_match","No_results",465.24982]
["Com_21745_pos","Meclocycline","C22_H21_Cl_N2_O8",476.0982,3.07,"NA","NA","HMDB0254395","NA","Phenylpropanoids_and_polyketides","Tetracyclines","-","NA","NA","NA","No_results","No_results","Full_match",477.1059]
["Com_21792_neg","dCDP","C9_H15_N3_O10_P2",387.02489,5.932,"cpd:C00705","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways","HMDB0001245","NA","Organic_oxygen_compounds","Organic_oxoanionic_compounds","Organic_pyrophosphates","NA","NA","NA","No_results","No_results","Full_match",386.01761]
["Com_21811_neg","trans-2-Butene-1,4-dicarboxylic Acid","C6_H8_O4",144.04236,1.358,"NA","NA","HMDB0000393","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","No_results","Full_match",189.04056]
["Com_21875_pos","Deoxyadenosine","C10_H13_N5_O3",251.1027,1.898,"cpd:C00559","map00230__Purine_metabolism;map01100__Metabolic_pathways","HMDB0000101","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleosides","Purine_2'-deoxyribonucleosides","NA","NA","NA","No_results","No_results","Full_match",252.1098]
["Com_2190_neg","3-Hydroxyvaleric acid","C5_H10_O3",118.06207,4.857,"NA","NA","HMDB0000531","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","Invalid_mass","No_results",117.05477]
["Com_21983_pos","Ergocalciferol","C28_H44_O",396.3359,7.321,"cpd:C05441","map00100__Steroid_biosynthesis;map01100__Metabolic_pathways","HMDB0000900","LMST03010001","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Vitamin_D_and_derivatives","Sterols_[ST]","Secosteroids_[ST03]","Vitamin_D2_and_derivatives_[ST0301]","Invalid_mass","No_results","No_results",397.3431]
["Com_2200_neg","Naringenin","C15_H12_O5",272.0684,5.883,"cpd:C00509","map01100__Metabolic_pathways","HMDB0002670","LMPK12140001","Phenylpropanoids_and_polyketides","Flavonoids","Flavans","Polyketides_[PK]","Flavonoids_[PK12]","Flavanones_[PK1214]","No_results","Full_match","No_results",271.0611]
["Com_2200_pos","5-Hydroxyomeprazole","C17_H19_N3_O4_S",361.11045,5.588,"NA","NA","HMDB0014010","NA","Organoheterocyclic_compounds","Benzimidazoles","Sulfinylbenzimidazoles","NA","NA","NA","Full_match","Full_match","No_results",362.11774]
["Com_2204_neg","Asp-Phe","C13_H16_N2_O5",280.1058,4.951,"NA","NA","HMDB0000706","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",279.0985]
["Com_221_neg","9-HpOTrE","C18_H30_O4",310.2142,7.719,"NA","NA","NA","LMFA02000108","NA","NA","NA","Fatty_Acyls_[FA]","Octadecanoids_[FA02]","Other_Octadecanoids_[FA0200]","No_results","No_results","Full_match",309.20688]
["Com_22100_neg","Glycerol 1-hexadecanoate","C19_H38_O4",330.27684,8.63,"NA","NA","HMDB0011564","NA","Lipids_and_lipid-like_molecules","Glycerolipids","Monoradylglycerols","NA","NA","NA","No_results","No_results","Full_match",329.26956]
["Com_22250_neg","dAMP","C10_H14_N5_O6_P",331.0667,4.998,"cpd:C00360","map00230__Purine_metabolism;map01100__Metabolic_pathways","HMDB0000905","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleotides","Purine_deoxyribonucleotides","NA","NA","NA","No_results","No_results","Full_match",330.0594]
["Com_22256_neg","Oxoadipic Acid","C6_H8_O5",160.03641,1.851,"NA","NA","HMDB0000225","LMFA01170121","Organic_acids_and_derivatives","Keto_acids_and_derivatives","Medium-chain_keto_acids_and_derivatives","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","No_results","Full_match",159.02898]
["Com_22290_neg","Hydroquinone","C6_H6_O2",110.03674,5.631,"cpd:C00530","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways","HMDB0002434","NA","Benzenoids","Phenols","Benzenediols","NA","NA","NA","No_results","No_results","Full_match",265.07162]
["Com_226_neg","LPE 22:6","C27_H44_N_O7_P",525.28517,8.792,"NA","NA","NA","LMGP02050060","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",524.27808]
["Com_22617_neg","Thr-Leu","C10_H20_N2_O4",232.14224,5.086,"NA","NA","HMDB0259044","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",231.13496]
["Com_2266_neg","Loxoprofen","C15_H18_O3",246.12552,6.199,"NA","NA","HMDB0041920","NA","Phenylpropanoids_and_polyketides","Phenylpropanoic_acids","-","NA","NA","NA","No_results","Full_match","No_results",245.11821]
["Com_227_neg","Equol","C15_H14_O3",242.094,6.518,"cpd:C14131","NA","HMDB0002209","LMPK12080003","Phenylpropanoids_and_polyketides","Isoflavonoids","Isoflavans","Polyketides_[PK]","Flavonoids_[PK12]","Isoflavans_[PK1208]","Full_match","No_results","Full_match",241.0866]
["Com_22804_pos","L-Cystathionine","C7_H14_N2_O4_S",222.0677,5.604,"cpd:C02291","map00260__Glycine,_serine_and_threonine_metabolism;map00270__Cysteine_and_methionine_metabolism;map01100__Metabolic_pathways;map01230__Biosynthesis_of_amino_acids","HMDB0000099","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",223.075]
["Com_229_neg","Docosapentaenoic acid","C22_H34_O2",330.25564,10.023,"cpd:C16513","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0246621","LMFA04000049","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Docosanoids_[FA04]","_","Full_match","Not_the_top_hit","Full_match",329.24847]
["Com_2296_neg","Uridine 5'-monophosphate","C9_H13_N2_O9_P",324.03466,2.008,"cpd:C00105","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways","HMDB0000288","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleotides","Pyrimidine_ribonucleotides","NA","NA","NA","No_results","Full_match","Full_match",323.02759]
["Com_2305_neg","Cytidine","C9_H13_N3_O5",243.08662,9.429,"cpd:C00475","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways","HMDB0000089","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleosides","-","NA","NA","NA","No_results","No_results","Full_match",242.0795]
["Com_2309_pos","PC (16:0/17:0)","C41_H82_N_O8_P",747.57351,10.459,"NA","NA","NA","LMGP01010569","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Invalid_mass","No_results",748.58051]
["Com_23157_pos","Taurodeoxycholic acid sodium salt","C26_H44_N_Na_O6_S",521.27953,8.27,"NA","NA","HMDB0000896","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",522.2868]
["Com_2320_neg","Arachidic Acid","C20_H40_O2",312.30252,8.159,"cpd:C06425","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0002212","LMFA01010020","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Full_match","Partial_match","Full_match",311.29517]
["Com_2326_pos","Eicosapentaenoic acid ethyl ester","C22_H34_O2",330.25619,8.887,"NA","NA","HMDB0249402","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","NA","NA","NA","Full_match","Not_the_top_hit","Full_match",331.26328]
["Com_23261_neg","D-Threose","C4_H8_O4",120.04184,6.573,"cpd:C06463","NA","HMDB0250746","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",119.03429]
["Com_233_neg","LPE 18:0","C23_H48_N_O7_P",481.31639,10.062,"NA","NA","NA","LMGP02050038","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","Full_match",480.30933]
["Com_23340_neg","dUDP","C9_H14_N2_O11_P2",388.00752,5.029,"cpd:C01346","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways","HMDB0001000","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleotides","Pyrimidine_deoxyribonucleotides","NA","NA","NA","No_results","No_results","Full_match",387.00024]
["Com_2356_neg","Linoleic Acid","C18_H32_O2",280.23995,7.065,"cpd:C01595","map00591__Linoleic_acid_metabolism;map01040__Biosynthesis_of_unsaturated_fatty_acids;map01100__Metabolic_pathways","HMDB0000673","LMFA01030120","Lipids_and_lipid-like_molecules","Fatty_Acyls","Lineolic_acids_and_derivatives","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","Full_match","No_results","Full_match",279.23251]
["Com_23591_pos","Bialaphos","C11_H22_N3_O6_P",668.2349,6.057,"cpd:C06457","map00440__Phosphonate_and_phosphinate_metabolism","HMDB0249177","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Invalid_mass","No_results",669.2416]
["Com_23599_pos","Phenytoin","C15_H12_N2_O2",274.0663,6.185,"cpd:C07443","NA","HMDB0014397","NA","Organoheterocyclic_compounds","Azolidines","Imidazolidines","NA","NA","NA","Invalid_mass","No_results","No_results",275.0733]
["Com_2366_pos","Prostaglandin K2","C20_H30_O5",332.19673,7.708,"NA","NA","NA","LMFA03010023","NA","NA","NA","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","Invalid_mass","Invalid_mass","No_results",333.20413]
["Com_23730_pos","N-Formylkynurenine","C11_H12_N2_O4",236.08009,5.179,"cpd:C02700","map00380__Tryptophan_metabolism;map01100__Metabolic_pathways","HMDB0060485","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbonyl_compounds","NA","NA","NA","No_results","No_results","Full_match",237.08707]
["Com_2395_pos","6-Pentyl-2H-pyran-2-one","C10_H14_O2",166.0998,5.13,"NA","NA","HMDB0031085","NA","Organoheterocyclic_compounds","Pyrans","Pyranones_and_derivatives","NA","NA","NA","Full_match","No_results","Full_match",167.1071]
["Com_243_pos","Acetanilide","C8_H9_N_O",135.06888,2.325,"cpd:C07565","NA","HMDB0001250","NA","Benzenoids","Benzene_and_substituted_derivatives","-","NA","NA","NA","Full_match","Full_match","No_results",136.07619]
["Com_2432_pos","All-Trans-13,14-Dihydroretinol","C20_H32_O",288.2456,7.343,"NA","NA","HMDB0011618","LMPR01090047","Lipids_and_lipid-like_molecules","Prenol_lipids","Retinoids","Prenol_Lipids_[PR]","Isoprenoids_[PR01]","Retinoids_[PR0109]","No_results","No_results","Full_match",289.2529]
["Com_2440_pos","8-Hydroxyquinoline","C9_H7_N_O",145.05312,5.539,"cpd:C19434","NA","NA","NA","NA","NA","NA","NA","NA","NA","Full_match","Full_match","No_results",146.06038]
["Com_2457_pos","Glu-Gln","C10_H17_N3_O6",275.11265,1.429,"NA","NA","HMDB0028817","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","No_results",276.11975]
["Com_246_pos","N-Phenylacetylglutamine","C13_H16_N2_O4",264.1117,5.4,"NA","NA","HMDB0006344","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",265.1189]
["Com_2461_neg","2-(1H-indol-3-yl)acetic acid","C10_H9_N_O2",175.0626,5.754,"NA","NA","HMDB0000197","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Partial_match","Full_match",174.0553]
["Com_24667_pos","Xanthurenic acid","C10_H7_N_O4",205.03832,5.337,"cpd:C02470","map00380__Tryptophan_metabolism","HMDB0000881","NA","Organoheterocyclic_compounds","Quinolines_and_derivatives","Quinoline_carboxylic_acids","NA","NA","NA","No_results","Full_match","Full_match",206.0455]
["Com_24749_neg","2,4,6-Trihydroxyacetophenone","C8_H8_O4",168.0451,5.684,"NA","NA","HMDB0029644","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbonyl_compounds","NA","NA","NA","No_results","Invalid_mass","No_results",167.03783]
["Com_24788_neg","Terephthalic Acid","C8_H6_O4",166.026,0.313,"cpd:C06337","map01100__Metabolic_pathways","HMDB0002428","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",165.0187]
["Com_24889_pos","Levodopa","C9_H11_N_O4",197.0695,5.104,"cpd:C00355","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways;map04728__Dopaminergic_synapse;map04917__Prolactin_signaling_pathway;map05012__Parkinson's_disease;map05030__Cocaine_addiction;map05031__Amphetamine_addiction;map05034__Alcoholism","HMDB0000181","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",198.0767]
["Com_2492_neg","LPE 22:4","C27_H48_N_O7_P",529.31642,9.535,"NA","NA","NA","LMGP02050057","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",528.3089]
["Com_25_neg","Palmitic acid","C16_H32_O2",256.23992,10.272,"cpd:C00249","map00061__Fatty_acid_biosynthesis;map00062__Fatty_acid_elongation;map00071__Fatty_acid_degradation;map01040__Biosynthesis_of_unsaturated_fatty_acids;map01100__Metabolic_pathways;map01212__Fatty_acid_metabolism","HMDB0000220","LMFA01010001","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Full_match","Partial_match","No_results",255.23273]
["Com_2528_pos","alpha-Ketoglutaric acid","C5_H6_O5",146.02201,2.053,"cpd:C00026","map00020__Citrate_cycle_(TCA_cycle);map00040__Pentose_and_glucuronate_interconversions;map00053__Ascorbate_and_aldarate_metabolism;map00220__Arginine_biosynthesis;map00250__Alanine,_aspartate_and_glutamate_metabolism;map00340__Histidine_metabolism;map00430__Taurine_and_hypotaurine_metabolism;map00471__D-Glutamine_and_D-glutamate_metabolism;map00630__Glyoxylate_and_dicarboxylate_metabolism;map00650__Butanoate_metabolism","HMDB0000208","NA","Organic_acids_and_derivatives","Keto_acids_and_derivatives","Gamma-keto_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",147.02916]
["Com_25357_pos","Cytidine 5'-diphosphocholine","C14_H26_N4_O11_P2",488.1083,1.384,"cpd:C00307","map00564__Glycerophospholipid_metabolism;map01100__Metabolic_pathways;map05231__Choline_metabolism_in_cancer","HMDB0001413","NA","Organoheterocyclic_compounds","Pteridines_and_derivatives","Pterins_and_derivatives","NA","NA","NA","No_results","Full_match","Full_match",489.11459]
["Com_25425_pos","cholesteryl sulfate","C27_H46_O4_S",466.31344,6.498,"NA","NA","HMDB0000653","LMST05020016","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Cholestane_steroids","Sterols_[ST]","Steroid_conjugates_[ST05]","Sulfates_[ST0502]","No_results","No_results","Full_match",467.32068]
["Com_258_neg","8Z,11Z,14Z-Eicosatrienoic acid","C20_H34_O2",306.25561,10.207,"NA","NA","HMDB0002925","LMFA01030158","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","Full_match","Full_match","Full_match",305.24841]
["Com_2593_pos","Inosine","C10_H12_N4_O5",268.08134,3.157,"cpd:C00294","map00230__Purine_metabolism;map01100__Metabolic_pathways","HMDB0000195","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleosides","-","NA","NA","NA","Full_match","Full_match","Full_match",269.08856]
["Com_260_pos","LPE 18:2","C23_H44_N_O7_P",477.28621,8.909,"NA","NA","NA","LMGP02050041","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","Full_match",478.2937]
["Com_26057_pos","Phosphoethanolamine","C2_H8_N_O4_P",141.0197,1.284,"cpd:C00346","map00564__Glycerophospholipid_metabolism;map00600__Sphingolipid_metabolism;map01100__Metabolic_pathways;map04071__Sphingolipid_signaling_pathway","HMDB0000224","NA","Organic_acids_and_derivatives","Organic_phosphoric_acids_and_derivatives","Phosphate_esters","NA","NA","NA","No_results","No_results","Full_match",142.02684]
["Com_261_pos","Indole-3-acetic acid","C10_H9_N_O2",175.0638,5.735,"cpd:C00954","map00380__Tryptophan_metabolism;map01100__Metabolic_pathways","HMDB0302181","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",176.0711]
["Com_2623_pos","N-Desmethylvenlafaxine","C16_H25_N_O2",263.1891,6.758,"NA","NA","HMDB0013892","NA","Benzenoids","Phenol_ethers","Anisoles","NA","NA","NA","Full_match","Not_the_top_hit","No_results",264.1964]
["Com_264_neg","Adrenic acid","C22_H36_O2",332.27121,10.488,"cpd:C16527","map01040__Biosynthesis_of_unsaturated_fatty_acids;map04216__Ferroptosis","HMDB0002226","LMFA04000050","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Docosanoids_[FA04]","_","Full_match","Full_match","No_results",331.26404]
["Com_26816_pos","D-Glucosamine 6-phosphate","C6_H14_N_O8_P",259.046,1.413,"cpd:C00352","map00250__Alanine,_aspartate_and_glutamate_metabolism;map00520__Amino_sugar_and_nucleotide_sugar_metabolism;map01100__Metabolic_pathways;map04931__Insulin_resistance","HMDB0001254","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",260.053]
["Com_2694_neg","Saccharin","C7_H5_N_O3_S",182.99849,5.188,"cpd:C12283","map04742__Taste_transduction","HMDB0029723","NA","Organoheterocyclic_compounds","Benzothiazoles","-","NA","NA","NA","No_results","Full_match","No_results",181.99117]
["Com_2711_pos","Coenzyme Q2","C19_H26_O4",318.18744,9.911,"NA","NA","HMDB0006709","NA","Lipids_and_lipid-like_molecules","Prenol_lipids","Quinone_and_hydroquinone_lipids","NA","NA","NA","Invalid_mass","No_results","No_results",319.19479]
["Com_27181_pos","5-Hydroxylysine","C6_H15_Cl_N2_O3",198.07778,1.251,"NA","NA","HMDB0000450","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",199.0851]
["Com_2720_neg","DL-Citrulline","C6_H13_N3_O3",175.09501,1.359,"NA","NA","HMDB0250742","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",174.08768]
["Com_27276_pos","Cys-Gly","C5_H10_N2_O3_S",178.04172,1.412,"cpd:C01419","map00480__Glutathione_metabolism;map01100__Metabolic_pathways","HMDB0257594","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",179.04892]
["Com_27342_pos","Deflazacort","C25_H31_N_O6",441.214,5.788,"NA","NA","HMDB0250935","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Pregnane_steroids","NA","NA","NA","Full_match","No_results","No_results",442.2217]
["Com_2745_pos","Testosterone undecanoate","C30_H48_O3",456.36107,6.506,"NA","NA","HMDB0258862","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Steroid_esters","NA","NA","NA","Full_match","Not_the_top_hit","No_results",457.36835]
["Com_27473_pos","PC (20:0/22:5)","C50_H90_N_O8_P",423.30089,11.593,"NA","NA","NA","LMGP01011027","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Invalid_mass","No_results",864.63696]
["Com_2757_neg","13(S)-HOTrE","C18_H30_O3",294.21929,7.881,"cpd:C16316","map00592__alpha-Linolenic_acid_metabolism","NA","NA","NA","NA","NA","NA","NA","NA","Full_match","No_results","Full_match",293.21204]
["Com_2780_pos","Indole-3-lactic acid","C11_H11_N_O3",205.0745,5.623,"NA","NA","HMDB0000671","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",206.0818]
["Com_2789_pos","L-Threonine","C4_H9_N_O3",119.05883,1.448,"cpd:C00188","map00260__Glycine,_serine_and_threonine_metabolism;map00290__Valine,_leucine_and_isoleucine_biosynthesis;map00860__Porphyrin_and_chlorophyll_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01230__Biosynthesis_of_amino_acids;map02010__ABC_transporters;map04974__Protein_digestion_and_absorption;map04978__Mineral_absorption","HMDB0000167","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",120.06606]
["Com_281_pos","PC (18:0/20:4)","C46_H84_N_O8_P",809.59392,11.638,"NA","NA","NA","LMGP01010804","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",810.6012]
["Com_2844_neg","3-(3-Methoxyphenyl)propionic acid","C10_H12_O3",180.0781,6.254,"NA","NA","HMDB0059969","NA","Benzenoids","Phenol_ethers","Anisoles","NA","NA","NA","No_results","No_results","Full_match",179.0709]
["Com_286_pos","Theophylline","C7_H8_N4_O2",180.06513,5.199,"cpd:C07130","map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0001889","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","Not_the_top_hit","No_results",181.07243]
["Com_28617_pos","16??-Hydroxyestrone","C18_H22_O3",286.15633,6.1,"cpd:C05300","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways","NA","NA","NA","NA","NA","NA","NA","NA","No_results","Full_match","No_results",287.16437]
["Com_28742_pos","1-Caffeoylquinic Acid","C16_H18_O9",354.0957,5.435,"NA","NA","HMDB0304633","NA","Organic_oxygen_compounds","Organooxygen_compounds","Alcohols_and_polyols","NA","NA","NA","No_results","No_results","Full_match",355.1029]
["Com_28904_pos","Trimethyllysine","C9_H21_N2_O2",189.16002,7.27,"NA","NA","HMDB0001325","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",190.1673]
["Com_2942_neg","Docosanoic Acid","C22_H44_O2",340.3338,10.909,"cpd:C08281","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0304269","LMFA01010022","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Full_match","No_results","No_results",339.32645]
["Com_29481_pos","L-Canavanine","C5_H12_N4_O3",176.09015,1.114,"cpd:C00308","NA","HMDB0002706","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",177.09732]
["Com_297_pos","Choline","C5_H13_N_O",103.1002,1.297,"cpd:C00114","map00260__Glycine,_serine_and_threonine_metabolism;map00564__Glycerophospholipid_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters;map04725__Cholinergic_synapse;map04976__Bile_secretion;map05231__Choline_metabolism_in_cancer","HMDB0000097","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Quaternary_ammonium_salts","NA","NA","NA","Full_match","Full_match","No_results",104.1075]
["Com_29761_pos","Isoproterenol","C11_H17_N_O3",211.12128,7.283,"cpd:C07056","map04261__Adrenergic_signaling_in_cardiomyocytes","HMDB0015197","NA","Benzenoids","Phenols","Benzenediols","NA","NA","NA","No_results","No_results","Full_match",212.12856]
["Com_2977_neg","Valproic acid","C8_H16_O2",144.11487,7.396,"cpd:C07185","map00982__Drug_metabolism_-_cytochrome_P450;map04976__Bile_secretion","HMDB0001877","LMFA01020291","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Methyl_branched_fatty_acids_[FA0102]","No_results","No_results","Full_match",143.10699]
["Com_2985_pos","PC (20:2/20:2)","C48_H88_N_O8_P",837.62306,10.457,"NA","NA","NA","LMGP01011856","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",838.62958]
["Com_2994_neg","Capric acid","C10_H20_O2",172.14564,7.607,"NA","NA","HMDB0000511","LMFA01010010","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","No_results","No_results","Full_match",171.13832]
["Com_29959_pos","Prostaglandin G2","C20_H32_O6",368.2208,6.295,"cpd:C05956","map00590__Arachidonic_acid_metabolism;map01100__Metabolic_pathways;map04611__Platelet_activation;map04726__Serotonergic_synapse","HMDB0003235","LMFA03010009","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","No_results","No_results","Full_match",369.2277]
["Com_3_neg","Elaidic acid","C18_H34_O2",282.25561,10.683,"cpd:C01712","NA","HMDB0000573","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","Full_match","No_results","No_results",281.24841]
["Com_300_pos","PC (16:0/17:1)","C41_H80_N_O8_P",745.56283,10.478,"NA","NA","NA","LMGP01010571","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",746.57037]
["Com_3014_pos","Trigonelline","C7_H7_N_O2",137.04807,1.415,"cpd:C01004","map00760__Nicotinate_and_nicotinamide_metabolism","HMDB0000875","NA","Alkaloids_and_derivatives","-","-","NA","NA","NA","Full_match","Full_match","Full_match",138.05537]
["Com_30210_pos","O-Phospho-L-serine","C3_H8_N_O6_P",185.00952,1.337,"cpd:C01005","map00260__Glycine,_serine_and_threonine_metabolism;map00270__Cysteine_and_methionine_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01200__Carbon_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0001721","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",186.01669]
["Com_3054_pos","SM (d19:1/16:0)","C40_H81_N2_O6_P",716.5844,8.027,"NA","NA","NA","LMSP03010045","NA","NA","NA","Sphingolipids_[SP]","Phosphosphingolipids_[SP03]","Ceramide_phosphocholines_(sphingomyelins)_[SP0301]","No_results","Full_match","No_results",717.59167]
["Com_30578_pos","3,5-Diiodo-L-thyronine","C15_H13_I2_N_O4",524.8918,1.257,"NA","NA","HMDB0000582","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",525.8987]
["Com_30741_pos","DL-o-Tyrosine","C9_H11_N_O3",181.07391,5.162,"NA","NA","HMDB0006050","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",164.0708]
["Com_30869_pos","Biotin","C10_H16_N2_O3_S",244.0885,4.864,"cpd:C00120","map00780__Biotin_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters;map04977__Vitamin_digestion_and_absorption","HMDB0000030","NA","Organoheterocyclic_compounds","Biotin_and_derivatives","-","NA","NA","NA","No_results","No_results","Full_match",245.096]
["Com_3118_neg","Pregnenolone","C21_H32_O2",316.24167,9.627,"cpd:C01953","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04913__Ovarian_steroidogenesis;map04925__Aldosterone_synthesis_and_secretion;map04927__Cortisol_synthesis_and_secretion;map04934__Cushing's_syndrome","HMDB0000253","LMST02030088","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Pregnane_steroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","No_results","No_results","Full_match",315.23471]
["Com_3170_pos","Methionine sulfoxide","C5_H11_N_O3_S",165.04637,1.878,"NA","NA","HMDB0002005","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","No_results",166.05368]
["Com_3175_pos","N-Acetylvaline","C7_H13_N_O3",159.09,1.38,"NA","NA","HMDB0011757","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",160.0973]
["Com_3177_pos","4-Methoxycinnamaldehyde","C10_H10_O2",162.06843,6.282,"cpd:C10475","NA","HMDB0032611","NA","Phenylpropanoids_and_polyketides","Cinnamaldehydes","-","NA","NA","NA","Full_match","Full_match","No_results",163.07564]
["Com_3209_neg","LPA 16:0","C19_H39_O7_P",410.243,9.431,"NA","NA","NA","LMGP10050042","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphates_[GP10]","Monoacylglycerophosphates_[GP1005]","No_results","Full_match","Full_match",409.23584]
["Com_321_neg","3-Hydroxydecanoic acid","C10_H20_O3",142.13517,6.952,"NA","NA","HMDB0010725","NA","Organic_acids_and_derivatives","Hydroxy_acids_and_derivatives","Medium-chain_hydroxy_acids_and_derivatives","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",141.12766]
["Com_3217_pos","Ecgonine","C9_H15_N_O3",185.10559,1.461,"cpd:C10858","NA","HMDB0006548","NA","Alkaloids_and_derivatives","Tropane_alkaloids","-","NA","NA","NA","Full_match","No_results","No_results",186.11292]
["Com_3223_pos","L-Asparagine","C4_H8_N2_O3",132.05402,1.35,"cpd:C00152","map00250__Alanine,_aspartate_and_glutamate_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01230__Biosynthesis_of_amino_acids;map04974__Protein_digestion_and_absorption;map04978__Mineral_absorption;map05230__Central_carbon_metabolism_in_cancer","HMDB0000168","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",155.04324]
["Com_3228_neg","N-Acetylalanine","C5_H9_N_O3",131.05743,2.68,"NA","NA","HMDB0255053","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Invalid_mass","No_results",130.05019]
["Com_3234_pos","1-Oleoyl-Sn-Glycero-3-Phosphocholine","C26_H52_N_O7_P",521.3459,9.645,"NA","NA","HMDB0002815","NA","Lipids_and_lipid-like_molecules","Glycerophospholipids","Glycerophosphocholines","NA","NA","NA","No_results","No_results","Full_match",1065.681]
["Com_32420_pos","Deoxycorticosterone","C21_H30_O3",330.21996,7.279,"cpd:C03205","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04925__Aldosterone_synthesis_and_secretion","HMDB0000016","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","NA","NA","NA","No_results","No_results","Full_match",331.22723]
["Com_3253_pos","Sedanolide","C12_H18_O2",176.12056,6.025,"NA","NA","HMDB0302242","NA","Organoheterocyclic_compounds","Isobenzofurans","-","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",177.12787]
["Com_3292_pos","Oleanolic acid","C30_H48_O3",438.35042,6.506,"cpd:C17148","NA","HMDB0002364","LMPR0106150004","Lipids_and_lipid-like_molecules","Prenol_lipids","Triterpenoids","Prenol_Lipids_[PR]","Isoprenoids_[PR01]","C30_isoprenoids_(triterpenes)_[PR0106]","Invalid_mass","No_results","No_results",439.3577]
["Com_33_neg","Citric acid","C6_H8_O7",192.02641,2.043,"cpd:C00158","map00020__Citrate_cycle_(TCA_cycle);map00250__Alanine,_aspartate_and_glutamate_metabolism;map00630__Glyoxylate_and_dicarboxylate_metabolism;map01100__Metabolic_pathways;map01200__Carbon_metabolism;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0000094","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Tricarboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",191.01903]
["Com_3300_pos","Palmitoyl ethanolamide","C18_H37_N_O2",299.28283,7.975,"NA","NA","HMDB0002100","LMFA08040057","Organic_acids_and_derivatives","Carboximidic_acids_and_derivatives","Carboximidic_acids","Fatty_Acyls_[FA]","Fatty_amides_[FA08]","N-acyl_ethanolamides_(endocannabinoids)_[FA0804]","Full_match","No_results","Full_match",300.29004]
["Com_33296_pos","IDP","C10_H13_N4_O15_P3",521.95972,1.416,"cpd:C00104","map00230__Purine_metabolism","HMDB0003335","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleotides","Purine_ribonucleotides","NA","NA","NA","No_results","No_results","Full_match",522.96722]
["Com_33579_pos","Bitertanol","C20_H23_N3_O2",337.17839,10.929,"cpd:C11258","NA","NA","NA","NA","NA","NA","NA","NA","NA","Full_match","No_results","No_results",338.18567]
["Com_3361_pos","Corticosterone","C21_H30_O4",346.215,6.32,"cpd:C02140","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04923__Regulation_of_lipolysis_in_adipocytes;map04925__Aldosterone_synthesis_and_secretion;map05020__Prion_diseases","HMDB0001547","LMST02030186","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","Full_match","Full_match","Full_match",347.22247]
["Com_33814_pos","Allolithocholic acid","C24_H40_O3",376.2991,8.312,"NA","NA","HMDB0000381","LMST04010005","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","No_results","No_results","Full_match",377.3061]
["Com_3383_pos","Ursodeoxycholic acid","C24_H40_O4",392.29295,9.543,"cpd:C07880","NA","HMDB0000946","LMST04010033","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","No_results","No_results","Full_match",393.2999]
["Com_3392_neg","Docosatrienoic Acid","C22_H38_O2",334.28697,10.979,"NA","NA","HMDB0002823","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","Full_match","Partial_match","No_results",333.27957]
["Com_33974_pos","Sulfoacetic acid","C2_H4_O5_S",139.9783,10.818,"cpd:C14179","map00430__Taurine_and_hypotaurine_metabolism","HMDB0258590","NA","Organic_acids_and_derivatives","Organic_sulfonic_acids_and_derivatives","Organosulfonic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",140.9856]
["Com_34_pos","PC (18:1/18:2)","C44_H82_N_O8_P",783.57874,10.461,"NA","NA","NA","LMGP01010895","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",784.58575]
["Com_342_pos","Creatine","C4_H9_N3_O2",131.06985,1.408,"cpd:C00300","map00260__Glycine,_serine_and_threonine_metabolism;map00330__Arginine_and_proline_metabolism;map01100__Metabolic_pathways","HMDB0000064","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",132.07713]
["Com_34289_pos","2,6-Dihydroxybenzoic acid","C7_H6_O4",154.02608,3.411,"NA","NA","HMDB0013676","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",347.01532]
["Com_346_neg","Acetaminophen glucuronide","C14_H17_N_O8",327.09536,3.835,"NA","NA","HMDB0010316","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","Full_match","Full_match","No_results",326.08807]
["Com_3470_pos","2-Arachidonoyl glycerol","C23_H38_O4",360.26679,8.845,"NA","NA","NA","LMGL01010028","NA","NA","NA","Glycerolipids_[GL]","Monoradylglycerols_[GL01]","Monoacylglycerols_[GL0101]","Invalid_mass","Invalid_mass","No_results",361.27377]
["Com_348_neg","10-Hydroxydecanoic acid","C10_H20_O3",188.14067,6.956,"cpd:C02774","NA","HMDB0244272","NA","Organic_acids_and_derivatives","Hydroxy_acids_and_derivatives","Medium-chain_hydroxy_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",187.13339]
["Com_3528_neg","9-KODE","C18_H30_O3",294.2192,8.957,"cpd:C14766","map00591__Linoleic_acid_metabolism","HMDB0004669","LMFA02000274","Lipids_and_lipid-like_molecules","Fatty_Acyls","Lineolic_acids_and_derivatives","Fatty_Acyls_[FA]","Octadecanoids_[FA02]","Other_Octadecanoids_[FA0200]","No_results","No_results","Full_match",275.2014]
["Com_3531_neg","Melatonin","C13_H16_N2_O2",232.12084,5.955,"cpd:C01598","map00380__Tryptophan_metabolism;map01100__Metabolic_pathways;map04080__Neuroactive_ligand-receptor_interaction;map04713__Circadian_entrainment","HMDB0001389","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indoles","NA","NA","NA","No_results","No_results","Full_match",231.11356]
["Com_3545_neg","PS (18:0/18:1)","C42_H80_N_O10_P",789.5516,10.841,"NA","NA","NA","LMGP03010025","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoserines_[GP03]","Diacylglycerophosphoserines_[GP0301]","No_results","Full_match","No_results",788.5443]
["Com_356_pos","3-(3,4,5-trimethoxyphenyl)propanoic acid","C12_H16_O5",240.10015,6.455,"NA","NA","HMDB0030254","NA","Phenylpropanoids_and_polyketides","Phenylpropanoic_acids","-","NA","NA","NA","Full_match","No_results","Full_match",241.1071]
["Com_358_neg","LPC 14:0","C22_H46_N_O7_P",513.3063,8.517,"NA","NA","NA","LMGP01050073","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",512.2992]
["Com_3601_neg","Nonadecanoic acid","C19_H38_O2",298.28692,11.367,"cpd:C16535","NA","HMDB0000772","LMFA01010019","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","No_results","No_results","Full_match",297.27954]
["Com_3649_pos","D-Raffinose","C18_H32_O16",526.1523,1.412,"NA","NA","HMDB0003213","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",527.1598]
["Com_3657_pos","N-Oleoyl Glycine","C20_H37_N_O3",339.27776,7.925,"NA","NA","HMDB0241916","LMFA08020082","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","Fatty_Acyls_[FA]","Fatty_amides_[FA08]","N-acyl_amines_[FA0802]","No_results","No_results","Full_match",340.28467]
["Com_3670_pos","Menadione","C11_H8_O2",172.0528,6.956,"cpd:C05377","map04977__Vitamin_digestion_and_absorption","HMDB0001892","NA","Benzenoids","Naphthalenes","Naphthoquinones","NA","NA","NA","Full_match","No_results","No_results",173.06004]
["Com_3696_pos","Paraxanthine","C7_H8_N4_O2",180.06416,5.953,"cpd:C13747","map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0001860","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","No_match","No_match",181.0714]
["Com_3727_neg","Vitamin B2","C17_H20_N4_O6",376.13673,5.108,"cpd:C00255","map00740__Riboflavin_metabolism;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption","HMDB0000244","NA","Organoheterocyclic_compounds","Pteridines_and_derivatives","Alloxazines_and_isoalloxazines","NA","NA","NA","No_results","No_results","Full_match",375.12943]
["Com_37299_pos","O-Phospho-L-Tyrosine","C9_H12_N_O6_P",261.0412,7.659,"NA","NA","HMDB0006049","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",262.0485]
["Com_3749_neg","Lithocholic Acid","C24_H40_O3",376.29743,8.844,"cpd:C03990","map04976__Bile_secretion","HMDB0000761","LMST04010003","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","Full_match","No_results","Full_match",375.29028]
["Com_3749_pos","Acipimox","C6_H6_N2_O3",154.0382,3.382,"NA","NA","HMDB0247941","NA","Organoheterocyclic_compounds","Diazines","Pyrazines","NA","NA","NA","Full_match","No_results","No_results",155.0455]
["Com_375_pos","p-Mentha-1,3,8-triene","C10_H14",134.10993,5.381,"NA","NA","HMDB0037013","NA","Lipids_and_lipid-like_molecules","Prenol_lipids","Monoterpenoids","NA","NA","NA","No_results","No_results","Full_match",135.1172]
["Com_37604_pos","Deoxyguanosine","C10_H13_N5_O4",267.09763,4.818,"cpd:C00330","map00230__Purine_metabolism;map01100__Metabolic_pathways","HMDB0000085","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleosides","Purine_2'-deoxyribonucleosides","NA","NA","NA","No_results","No_results","Full_match",268.10468]
["Com_3788_pos","5-Hydroxytryptophol","C10_H11_N_O2",177.0796,5.231,"NA","NA","HMDB0001855","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Hydroxyindoles","NA","NA","NA","No_results","No_results","Full_match",195.1133]
["Com_3822_pos","PC (18:2/20:4)","C46_H80_N_O8_P",805.5629,9.25,"NA","NA","NA","LMGP01010943","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",806.5703]
["Com_38323_pos","5-Hydroxymethyluracil","C5_H6_N2_O3",142.03726,0.859,"cpd:C03088","NA","HMDB0000469","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","No_results","No_results","Full_match",285.08179]
["Com_3850_pos","N6,N6,N6-Trimethyl-L-lysine","C9_H20_N2_O2",188.15319,1.272,"cpd:C03793","map00310__Lysine_degradation","HMDB0001325","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",189.16045]
["Com_3853_neg","Glycolithocholic acid","C26_H43_N_O4",433.31893,8.003,"cpd:C15557","NA","HMDB0000698","LMST05030009","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Steroid_conjugates_[ST05]","Glycine_conjugates_[ST0503]","No_results","No_results","Full_match",432.31158]
["Com_3876_pos","Stercobilin","C33_H46_N4_O6",594.34381,5.543,"cpd:C05793","map00860__Porphyrin_and_chlorophyll_metabolism","HMDB0240259","NA","Organoheterocyclic_compounds","Tetrapyrroles_and_derivatives","Bilirubins","NA","NA","NA","Full_match","Full_match","No_results",595.35126]
["Com_388_neg","Caprylic acid","C8_H16_O2",144.11424,6.671,"cpd:C06423","map00061__Fatty_acid_biosynthesis;map01100__Metabolic_pathways","HMDB0000482","LMFA01010008","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Invalid_mass","No_results","No_results",143.10696]
["Com_4019_pos","Diosgenin","C27_H42_O3",396.30342,8.113,"cpd:C08898","NA","HMDB0242671","LMST01080037","Lipids_and_lipid-like_molecules","Prenol_lipids","Triterpenoids","Sterols_[ST]","Sterols_[ST01]","Spirostanols_and_derivatives_[ST0108]","Invalid_mass","Invalid_mass","No_results",397.31052]
["Com_4043_neg","2-Phenylglycine","C8_H9_N_O2",151.0627,5.138,"NA","NA","HMDB0002210","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",150.0555]
["Com_406_pos","2-(Formylamino)Benzoic Acid","C8_H7_N_O3",165.0432,5.614,"NA","NA","HMDB0004089","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",166.0506]
["Com_4071_pos","Dulcitol","C6_H14_O6",182.07925,1.334,"cpd:C01697","map00052__Galactose_metabolism;map01100__Metabolic_pathways","HMDB0011632","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",183.08687]
["Com_41_neg","LPC 18:0","C26_H54_N_O7_P",569.3689,10.321,"NA","NA","NA","LMGP01050076","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",568.3619]
["Com_412_pos","Methionine","C5_H11_N_O2_S",149.0515,1.889,"cpd:C00073","map00270__Cysteine_and_methionine_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids;map01523__Antifolate_resistance;map04974__Protein_digestion_and_absorption;map04978__Mineral_absorption;map05230__Central_carbon_metabolism_in_cancer","HMDB0033951","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",150.0587]
["Com_4145_pos","Licochalcone A","C21_H22_O4",338.1556,9.245,"NA","NA","HMDB0029514","LMPK12120424","Phenylpropanoids_and_polyketides","Linear_1,3-diarylpropanoids","Chalcones_and_dihydrochalcones","Polyketides_[PK]","Flavonoids_[PK12]","Chalcones_and_dihydrochalcones_[PK1212]","No_results","Invalid_mass","No_results",339.1629]
["Com_4171_pos","4-Ethylbenzaldehyde","C9_H10_O",134.07353,4.873,"NA","NA","HMDB0032024","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoyl_derivatives","NA","NA","NA","Full_match","No_results","No_results",135.08084]
["Com_4182_neg","Pseudouridine","C9_H12_N2_O6",244.0692,1.689,"cpd:C02067","map00240__Pyrimidine_metabolism","HMDB0000767","NA","Nucleosides,_nucleotides,_and_analogues","Nucleoside_and_nucleotide_analogues","-","NA","NA","NA","No_results","Full_match","Full_match",243.0618]
["Com_4184_pos","Taurine","C2_H7_N_O3_S",125.0151,1.319,"cpd:C00245","map00120__Primary_bile_acid_biosynthesis;map00430__Taurine_and_hypotaurine_metabolism;map00920__Sulfur_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters;map04080__Neuroactive_ligand-receptor_interaction","HMDB0000251","NA","Organic_acids_and_derivatives","Organic_sulfonic_acids_and_derivatives","Organosulfonic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",126.0225]
["Com_4193_pos","2-(14,15-Epoxyeicosatrienoyl) glycerol","C23_H38_O5",416.25683,7.315,"NA","NA","HMDB0013651","NA","Lipids_and_lipid-like_molecules","Glycerolipids","Monoradylglycerols","NA","NA","NA","Invalid_mass","No_match","No_results",417.26434]
["Com_42_pos","Indole-3-acrylic acid","C11_H9_N_O2",187.0639,5.175,"NA","NA","HMDB0000734","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indoles","NA","NA","NA","Full_match","Full_match","Full_match",188.07117]
["Com_4237_pos","2-Aminoadipic acid","C6_H11_N_O4",144.0427,1.473,"NA","NA","HMDB0302754","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Invalid_mass","No_match",145.05002]
["Com_4255_neg","1-Methyluric acid","C6_H6_N4_O3",182.0434,3.877,"cpd:C16359","map00232__Caffeine_metabolism","HMDB0003099","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","No_results","Full_match","Full_match",181.03612]
["Com_4265_neg","L-Methionine sulfone","C5_H11_N_O4_S",181.0402,1.703,"NA","NA","HMDB0062174","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",180.0329]
["Com_43_neg","LPC 18:1","C26_H52_N_O7_P",567.35321,9.645,"NA","NA","HMDB0002815","LMGP01050138","Lipids_and_lipid-like_molecules","Glycerophospholipids","Glycerophosphocholines","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",566.34595]
["Com_43_pos","DL-Tryptophan","C11_H12_N2_O2",204.09034,5.177,"NA","NA","HMDB0030396","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indolyl_carboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",205.09758]
["Com_4323_pos","Pantothenic acid","C9_H17_N_O5",219.11126,5.057,"cpd:C00864","map00410__beta-Alanine_metabolism;map00770__Pantothenate_and_CoA_biosynthesis;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption","HMDB0000210","NA","Organic_oxygen_compounds","Organooxygen_compounds","Alcohols_and_polyols","NA","NA","NA","Full_match","Full_match","Full_match",220.11864]
["Com_4324_neg","Propylparaben","C10_H12_O3",180.07803,6.869,"NA","NA","HMDB0032574","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Full_match","Full_match",179.07065]
["Com_4355_pos","16(R)-HETE","C20_H32_O3",342.2176,8.088,"cpd:C14778","map00590__Arachidonic_acid_metabolism","HMDB0004680","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",343.2249]
["Com_436_neg","2-Hydroxycaproic acid","C6_H12_O3",132.07773,5.684,"NA","NA","HMDB0001624","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",131.07047]
["Com_4378_neg","LPA 18:2","C21_H39_O7_P",434.2427,9.062,"NA","NA","NA","LMGP10050044","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphates_[GP10]","Monoacylglycerophosphates_[GP1005]","No_results","Full_match","No_results",433.2351]
["Com_4400_neg","Levothyroxine","C15_H11_I4_N_O4",776.68731,6.226,"NA","NA","HMDB0000248","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",775.67969]
["Com_442_pos","Indole","C8_H7_N",117.05836,5.177,"cpd:C00463","map00380__Tryptophan_metabolism;map00400__Phenylalanine,_tyrosine_and_tryptophan_biosynthesis;map01100__Metabolic_pathways;map04974__Protein_digestion_and_absorption","HMDB0000738","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indoles","NA","NA","NA","Full_match","Full_match","No_results",118.06562]
["Com_4438_neg","Prostaglandin D3","C20_H30_O5",332.19877,7.521,"cpd:C13802","NA","HMDB0003034","LMFA03010142","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","Invalid_mass","No_results","No_results",331.1915]
["Com_4454_neg","Lignoceric Acid","C24_H48_O2",414.37069,10.347,"cpd:C08320","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0002003","LMFA01010024","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Invalid_mass","No_results","No_results",413.36353]
["Com_4483_pos","Diethyl phosphate","C4_H11_O4_P",154.0399,5.861,"NA","NA","HMDB0012209","NA","Organic_acids_and_derivatives","Organic_phosphoric_acids_and_derivatives","Phosphate_esters","NA","NA","NA","Full_match","Full_match","No_results",155.04718]
["Com_4498_pos","5-Hydroxytryptophan","C11_H12_N2_O3",220.0854,3.641,"cpd:C01017","NA","HMDB0000472","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Tryptamines_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",221.0927]
["Com_4584_neg","Gluconolactone","C6_H10_O6",178.04732,1.359,"cpd:C00198","map00030__Pentose_phosphate_pathway;map01100__Metabolic_pathways;map01200__Carbon_metabolism","HMDB0000150","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",213.01674]
["Com_46_pos","Hypoxanthine","C5_H4_N4_O",136.03892,1.92,"cpd:C00262","map00230__Purine_metabolism;map01100__Metabolic_pathways","HMDB0000157","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",137.04616]
["Com_4622_pos","PC (19:1/19:1)","C46_H88_N_O8_P",813.61824,11.567,"NA","NA","NA","LMGP01011774","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Invalid_mass","No_results",814.62494]
["Com_4656_neg","13Z,16Z-Docosadienoic Acid","C22_H40_O2",336.30264,11.491,"NA","NA","HMDB0061714","LMFA01030405","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","Full_match","No_results","No_results",335.29529]
["Com_4665_pos","D-Phenylalanine","C9_H11_N_O2",165.07942,5.766,"cpd:C02265","map00360__Phenylalanine_metabolism;map04742__Taste_transduction","HMDB0250791","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",166.0867]
["Com_4696_pos","Bisphenol A","C15_H16_O2",228.11507,6.176,"cpd:C13624","map01100__Metabolic_pathways","HMDB0032133","NA","Benzenoids","Benzene_and_substituted_derivatives","Diphenylmethanes","NA","NA","NA","No_results","No_results","Full_match",229.12234]
["Com_47_pos","Palmitoyl sphingomyelin","C39_H79_N2_O6_P",702.56842,11.022,"NA","NA","HMDB0010169","NA","Lipids_and_lipid-like_molecules","Sphingolipids","Phosphosphingolipids","NA","NA","NA","Full_match","Full_match","No_results",703.57538]
["Com_470_neg","4-tert-Amylphenol","C11_H16_O",164.11934,6.44,"NA","NA","HMDB0246582","NA","Benzenoids","Benzene_and_substituted_derivatives","Phenylpropanes","NA","NA","NA","Full_match","No_results","No_results",163.11205]
["Com_4704_neg","Apigenin","C15_H10_O5",270.053,6.01,"cpd:C01477","map01100__Metabolic_pathways","HMDB0002124","LMPK12110005","Phenylpropanoids_and_polyketides","Flavonoids","Flavones","Polyketides_[PK]","Flavonoids_[PK12]","Flavones_and_Flavonols_[PK1211]","No_results","Full_match","No_results",269.0457]
["Com_4720_pos","L-Histidine","C6_H9_N3_O2",155.06995,1.184,"cpd:C00135","map00340__Histidine_metabolism;map00410__beta-Alanine_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01230__Biosynthesis_of_amino_acids;map02010__ABC_transporters;map04974__Protein_digestion_and_absorption;map05230__Central_carbon_metabolism_in_cancer","HMDB0000177","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",156.07712]
["Com_4764_neg","Deoxyribose 5-Phosphate","C5_H11_O7_P",214.02397,1.371,"NA","NA","HMDB0001031","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","No_results","Full_match",213.01671]
["Com_4796_neg","D-Ala-D-Ala","C6_H12_N2_O3",160.08407,1.428,"cpd:C00993","map01100__Metabolic_pathways","HMDB0244385","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",159.0768]
["Com_481_pos","Decanoylcarnitine","C17_H33_N_O4",315.2416,6.009,"NA","NA","HMDB0000651","LMFA07070059","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","Fatty_Acyls_[FA]","Fatty_esters_[FA07]","Fatty_acyl_carnitines_[FA0707]","Full_match","Full_match","No_results",316.249]
["Com_483_neg","Isophorone","C9_H14_O",138.1039,6.359,"cpd:C14743","NA","HMDB0031195","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbonyl_compounds","NA","NA","NA","No_results","No_results","Full_match",137.0965]
["Com_4838_pos","Phenylglyoxylic acid","C8_H6_O3",150.03212,5.898,"cpd:C02137","map00360__Phenylalanine_metabolism","HMDB0001587","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoyl_derivatives","NA","NA","NA","No_results","No_results","Full_match",151.0394]
["Com_484_neg","16-Hydroxyhexadecanoic acid","C16_H32_O3",272.23492,9.553,"NA","NA","HMDB0006294","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","Full_match","Full_match","No_results",271.22778]
["Com_4841_pos","L-Tyrosinemethylester","C10_H13_N_O3",195.0902,5.105,"cpd:C03404","NA","NA","NA","NA","NA","NA","NA","NA","NA","No_results","No_results","Full_match",196.0974]
["Com_4855_pos","Spermidine","C7_H19_N3",145.15834,1.055,"cpd:C00315","map00330__Arginine_and_proline_metabolism;map00410__beta-Alanine_metabolism;map00480__Glutathione_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters;map04976__Bile_secretion","HMDB0001257","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","No_results","No_results","Full_match",146.16559]
["Com_4858_pos","3-(4-hydroxy-3-methoxyphenyl)propanoic acid","C10_H12_O4",178.0635,5.148,"NA","NA","HMDB0062121","NA","Phenylpropanoids_and_polyketides","Phenylpropanoic_acids","-","NA","NA","NA","Invalid_mass","No_match","No_match",179.0708]
["Com_4877_pos","3-Hydroxyropivacaine","C17_H26_N2_O2",290.20018,5.326,"NA","NA","HMDB0060962","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","No_results","No_results",291.20746]
["Com_5056_neg","Myristic Acid","C14_H28_O2",228.2084,8.519,"cpd:C06424","map00061__Fatty_acid_biosynthesis;map01100__Metabolic_pathways","HMDB0000806","LMFA01010014","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Full_match","No_results","Full_match",227.2012]
["Com_5061_pos","Ornithine","C5_H12_N2_O2",132.09038,1.214,"cpd:C01602","NA","HMDB0000214","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",133.09766]
["Com_5074_pos","(3,4-Dimethoxyphenyl)acetic acid","C10_H12_O4",196.07407,6.024,"NA","NA","HMDB0000434","NA","Benzenoids","Benzene_and_substituted_derivatives","Methoxybenzenes","NA","NA","NA","Full_match","Full_match","Full_match",197.08133]
["Com_5080_pos","Methyl palmitate","C17_H34_O2",287.2828,6.247,"cpd:C16995","NA","HMDB0061859","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",288.29]
["Com_509_neg","Lauric acid ethyl ester","C14_H28_O2",228.20837,9.408,"NA","NA","HMDB0033788","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","NA","NA","NA","Full_match","No_results","Full_match",227.201]
["Com_514_neg","LPC 20:5","C28_H48_N_O7_P",587.3222,8.488,"NA","NA","NA","LMGP01050050","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",586.3149]
["Com_5142_pos","Dihydrothymine","C5_H8_N2_O2",128.0591,5.4,"cpd:C00906","NA","HMDB0000079","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","No_results","Full_match","No_results",129.0664]
["Com_5152_neg","L-arginine","C6_H14_N4_O2",174.11115,1.301,"NA","NA","HMDB0000517","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",173.10396]
["Com_5171_pos","2-Amino-1,3-octadecanediol","C18_H39_N_O2",301.29857,6.929,"NA","NA","HMDB0242634","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","Full_match","Full_match","Full_match",302.30591]
["Com_5187_pos","Pyridoxamine","C8_H12_N2_O2",151.06135,1.204,"cpd:C00534","map00750__Vitamin_B6_metabolism;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption","HMDB0001431","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyridoxamines","NA","NA","NA","No_results","Invalid_mass","No_results",152.0687]
["Com_5204_pos","O-Acetyl-L-carnitine","C9_H17_N_O4",203.11617,2.7,"cpd:C02571","map04931__Insulin_resistance","HMDB0240773","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","NA","NA","NA","No_results","No_results","Full_match",204.12344]
["Com_521_neg","Levulinic acid","C5_H8_O3",116.04648,4.709,"NA","NA","HMDB0000720","LMFA01060006","Organic_acids_and_derivatives","Keto_acids_and_derivatives","Gamma-keto_acids_and_derivatives","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Oxo_fatty_acids_[FA0106]","Invalid_mass","Invalid_mass","No_results",115.0392]
["Com_522_pos","Phosphocholine","C5_H14_N_O4_P",183.06627,9.194,"cpd:C00588","map00564__Glycerophospholipid_metabolism;map01100__Metabolic_pathways;map05231__Choline_metabolism_in_cancer","HMDB0001565","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Quaternary_ammonium_salts","NA","NA","NA","No_results","Full_match","No_results",184.07352]
["Com_527_pos","Piperine","C17_H19_N_O3",285.13706,6.663,"cpd:C03882","NA","HMDB0029377","NA","Alkaloids_and_derivatives","-","-","NA","NA","NA","Full_match","Full_match","No_results",286.1442]
["Com_5302_neg","LPC 19:0","C27_H56_N_O7_P",583.38494,10.589,"NA","NA","NA","LMGP01050041","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",582.37775]
["Com_532_neg","Glycocholic acid","C26_H43_N_O6",465.30865,6.533,"cpd:C01921","map00120__Primary_bile_acid_biosynthesis;map01100__Metabolic_pathways;map04976__Bile_secretion;map04979__Cholesterol_metabolism","HMDB0000138","LMST05030001","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Steroid_conjugates_[ST05]","Glycine_conjugates_[ST0503]","Full_match","Full_match","No_results",464.3013]
["Com_5323_pos","1-Methylhistidine","C7_H11_N3_O2",169.08558,1.29,"cpd:C01152","map00340__Histidine_metabolism","HMDB0000001","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",170.09285]
["Com_537_neg","LPC 17:0","C25_H52_N_O7_P",555.35323,9.734,"NA","NA","NA","LMGP01050024","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",554.3457]
["Com_5408_pos","cis,cis-Muconic acid","C6_H6_O4",142.02713,5.605,"NA","NA","HMDB0006331","LMFA01170077","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","Full_match","Partial_match","Full_match",143.03439]
["Com_542_neg","Catechol","C6_H6_O2",110.0359,5.085,"cpd:C00090","map01100__Metabolic_pathways","HMDB0000957","NA","Benzenoids","Phenols","Benzenediols","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",109.0286]
["Com_5427_neg","3-Phosphoglyceric acid","C3_H7_O7_P",148.03625,1.58,"NA","NA","HMDB0000807","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","Invalid_mass","No_results",147.02908]
["Com_5460_pos","Norlidocaine","C12_H18_N2_O",206.14252,5.248,"NA","NA","HMDB0060656","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","No_results",207.14984]
["Com_5475_pos","delta-Tocopherol","C27_H46_O2",402.35107,11.239,"cpd:C14151","map00130__Ubiquinone_and_other_terpenoid-quinone_biosynthesis;map01100__Metabolic_pathways","HMDB0002902","LMPR02020066","Lipids_and_lipid-like_molecules","Prenol_lipids","Quinone_and_hydroquinone_lipids","Prenol_Lipids_[PR]","Quinones_and_hydroquinones_[PR02]","Vitamin_E_[PR0202]","No_results","No_results","Full_match",843.66754]
["Com_548_neg","Uridine","C9_H12_N2_O6",244.0693,2.214,"cpd:C00299","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways","HMDB0000296","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleosides","-","NA","NA","NA","No_results","Full_match","Full_match",243.062]
["Com_553_neg","trans-10-Heptadecenoic Acid","C17_H32_O2",268.23997,10.063,"NA","NA","HMDB0244268","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","Full_match","No_results","No_results",267.2326]
["Com_5531_neg","dUMP","C9_H13_N2_O8_P",308.04176,1.935,"cpd:C00365","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways;map01523__Antifolate_resistance","HMDB0001409","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleotides","Pyrimidine_deoxyribonucleotides","NA","NA","NA","No_results","No_results","Full_match",307.03442]
["Com_554_neg","4-Ethylphenol","C8_H10_O",122.07228,6.343,"cpd:C13637","NA","HMDB0029306","NA","Benzenoids","Phenols","1-hydroxy-2-unsubstituted_benzenoids","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",121.06502]
["Com_5563_pos","L-aspartic Acid","C4_H7_N_O4",133.0377,1.306,"NA","NA","HMDB0000191","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",134.0449]
["Com_5580_pos","Ergosterol peroxide","C28_H44_O3",428.32941,10.245,"NA","NA","HMDB0037941","LMST01031175","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Ergostane_steroids","Sterols_[ST]","Sterols_[ST01]","Ergosterols_and_C24-methyl_derivatives_[ST0103]","No_results","Full_match","No_results",429.33673]
["Com_559_neg","2-Arachidonyl glycerol ether","C23_H40_O3",410.30268,9.312,"NA","NA","HMDB0013657","NA","Lipids_and_lipid-like_molecules","Endocannabinoids","-","NA","NA","NA","Invalid_mass","No_results","No_results",409.29538]
["Com_559_pos","PC (18:0/18:2)","C44_H84_N_O8_P",785.59374,9.065,"NA","NA","NA","LMGP01010766","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",786.60101]
["Com_560_neg","L-Threonic acid","C4_H8_O5",136.03631,1.417,"NA","NA","HMDB0245425","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",135.02898]
["Com_569_pos","Tetrahydrocorticosterone","C21_H34_O4",367.27294,6.314,"cpd:C05476","map00140__Steroid_hormone_biosynthesis","HMDB0000268","LMST02030100","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","Invalid_mass","Invalid_mass","No_results",368.28009]
["Com_571_pos","4-Hydroxybenzaldehyde","C7_H6_O2",122.03731,2.312,"cpd:C00633","map01100__Metabolic_pathways","HMDB0011718","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbonyl_compounds","NA","NA","NA","Full_match","Full_match","Full_match",123.04456]
["Com_574_neg","Cinnamyl alcohol","C9_H10_O",152.0829,6.678,"cpd:C02394","NA","HMDB0029697","NA","Phenylpropanoids_and_polyketides","Cinnamyl_alcohols","-","NA","NA","NA","Invalid_mass","No_results","No_results",151.0756]
["Com_58_pos","Inositol","C6_H12_O6",180.06387,1.321,"cpd:C00137","map00052__Galactose_metabolism;map00053__Ascorbate_and_aldarate_metabolism;map00562__Inositol_phosphate_metabolism;map01100__Metabolic_pathways;map02010__ABC_transporters;map04070__Phosphatidylinositol_signaling_system","HMDB0000211","NA","Organic_oxygen_compounds","Organooxygen_compounds","Alcohols_and_polyols","NA","NA","NA","No_results","No_results","Full_match",181.07133]
["Com_5872_neg","Jasmonic acid","C12_H18_O3",210.1252,6.763,"cpd:C08491","map00592__alpha-Linolenic_acid_metabolism;map01100__Metabolic_pathways","HMDB0032797","LMFA02020001","Lipids_and_lipid-like_molecules","Fatty_Acyls","Lineolic_acids_and_derivatives","Fatty_Acyls_[FA]","Octadecanoids_[FA02]","Jasmonic_acids_[FA0202]","No_results","Full_match","No_results",209.1179]
["Com_5883_pos","Spermine","C10_H26_N4",202.21642,1.035,"cpd:C00750","map00330__Arginine_and_proline_metabolism;map00410__beta-Alanine_metabolism;map00480__Glutathione_metabolism;map01100__Metabolic_pathways;map04976__Bile_secretion","HMDB0001256","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","Full_match","Full_match","Full_match",203.22365]
["Com_5913_pos","Azetidine-2-carboxylic acid","C4_H7_N_O2",101.04774,1.533,"NA","NA","HMDB0248797","NA","Organoheterocyclic_compounds","Azetidines","Azetidinecarboxylic_acids_or_derivatives","NA","NA","NA","No_results","No_results","Full_match",203.10275]
["Com_5936_pos","3-Amino-4-methylpentanoic acid","C6_H13_N_O2",131.09501,1.413,"NA","NA","HMDB0245808","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",132.10231]
["Com_5947_pos","LPE 16:1","C21_H42_N_O7_P",451.2704,8.604,"NA","NA","NA","LMGP02050037","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","No_results",452.2776]
["Com_5960_pos","2-Phenylethylamine","C8_H11_N",121.0897,5.668,"cpd:C05332","map00360__Phenylalanine_metabolism","HMDB0012275","NA","Benzenoids","Benzene_and_substituted_derivatives","Phenethylamines","NA","NA","NA","No_results","No_results","Full_match",122.097]
["Com_5977_pos","dopaquinone","C9_H9_N_O4",195.05377,5.012,"cpd:C00822","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways","HMDB0001229","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",196.06104]
["Com_5986_pos","N-acetyl-L-ornithine","C7_H14_N2_O3",174.10085,1.465,"NA","NA","HMDB0240589","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",175.10809]
["Com_5993_pos","Docosanamide","C22_H45_N_O",339.35057,8.749,"NA","NA","HMDB0000583","LMFA08010020","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_amides","Fatty_Acyls_[FA]","Fatty_amides_[FA08]","Primary_amides_[FA0801]","Full_match","Full_match","No_results",340.35776]
["Com_6044_neg","N-Acetyl-DL-phenylalanine","C11_H13_N_O3",207.089,5.668,"NA","NA","HMDB0255056","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",206.0817]
["Com_6078_pos","2,6-Di-tert-butyl-1,4-benzoquinone","C14_H20_O2",220.1468,6.78,"NA","NA","HMDB0013817","NA","Lipids_and_lipid-like_molecules","Prenol_lipids","Monoterpenoids","NA","NA","NA","Full_match","Full_match","No_results",221.1541]
["Com_6109_pos","Resiniferatoxin","C37_H40_O9",666.21489,7.795,"cpd:C09179","map04750__Inflammatory_mediator_regulation_of_TRP_channels","HMDB0242596","NA","Lipids_and_lipid-like_molecules","Prenol_lipids","Diterpenoids","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",667.22186]
["Com_6126_neg","2-Isopropylmalate","C7_H12_O5",176.06789,5.487,"NA","NA","HMDB0000402","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","No_results","Full_match",175.06062]
["Com_616_neg","2,4-Dichlorophenol","C6_H4_Cl2_O",161.96328,6.459,"cpd:C02625","NA","HMDB0004811","NA","Benzenoids","Benzene_and_substituted_derivatives","Halobenzenes","NA","NA","NA","No_results","No_results","Full_match",160.95602]
["Com_6190_neg","Nonanoic acid","C9_H18_O2",158.13033,9.746,"cpd:C01601","NA","HMDB0000847","LMFA01010009","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","No_results","No_results","Full_match",157.12263]
["Com_62_neg","2-Hydroxyvaleric acid","C5_H10_O3",118.0621,5.32,"NA","NA","HMDB0001863","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",117.0548]
["Com_620_pos","LPC 18:3","C26_H48_N_O7_P",517.3178,8.561,"NA","NA","NA","LMGP01050128","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Full_match","Full_match",518.3251]
["Com_6206_neg","LPC 19:1","C27_H54_N_O7_P",581.36911,10.074,"NA","NA","NA","LMGP01050130","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",580.36145]
["Com_6218_neg","Prostaglandin B2","C20_H30_O4",334.21422,7.34,"cpd:C05954","map00590__Arachidonic_acid_metabolism;map01100__Metabolic_pathways;map04726__Serotonergic_synapse","HMDB0004236","LMFA03010018","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","No_results","No_results","Full_match",333.20703]
["Com_6256_pos","Styrene","C8_H8",104.06311,11.226,"cpd:C07083","map01100__Metabolic_pathways","HMDB0034240","NA","Benzenoids","Benzene_and_substituted_derivatives","Styrenes","NA","NA","NA","No_results","No_results","Full_match",105.07039]
["Com_6285_pos","Epigallocatechin","C15_H14_O7",612.1536,2.19,"NA","NA","HMDB0038365","LMPK12020004","Phenylpropanoids_and_polyketides","Flavonoids","Flavans","Polyketides_[PK]","Flavonoids_[PK12]","Flavans,_Flavanols_and_Leucoanthocyanidins_[PK1202]","No_results","Invalid_mass","No_match",613.1602]
["Com_6307_neg","Ouabain","C29_H44_O12",584.28342,6.778,"cpd:C01443","map04976__Bile_secretion","HMDB0015224","LMST01120022","Benzenoids","Naphthalenes","-","Sterols_[ST]","Sterols_[ST01]","Cardanolides_and_derivatives_[ST0112]","Full_match","No_results","No_results",583.27637]
["Com_6316_neg","4-Hydroxy-3-methylbenzoic acid","C8_H8_O3",152.04663,5.551,"NA","NA","HMDB0004815","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",151.03941]
["Com_6324_pos","cGMP","C10_H12_N5_O7_P",345.0489,9.443,"cpd:C00942","map00230__Purine_metabolism;map04022__cGMP-PKG_signaling_pathway;map04270__Vascular_smooth_muscle_contraction;map04540__Gap_junction;map04611__Platelet_activation;map04713__Circadian_entrainment;map04730__Long-term_depression;map04740__Olfactory_transduction;map04744__Phototransduction;map04921__Oxytocin_signaling_pathway;map04923__Regulation_of_lipolysis_in_adipocytes;map04924__Renin_secretion;map04925__Aldosterone_synthesis_and_secretion;map04970__Salivary_secretion;map04976__Bile_secretion","HMDB0001314","NA","Nucleosides,_nucleotides,_and_analogues","Purine_nucleotides","Cyclic_purine_nucleotides","NA","NA","NA","No_results","No_results","Full_match",346.056]
["Com_6328_neg","Cortodoxone","C21_H30_O4",346.21455,6.346,"cpd:C05488","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04927__Cortisol_synthesis_and_secretion;map04934__Cushing's_syndrome","HMDB0257139","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","NA","NA","NA","No_results","No_results","Full_match",345.20691]
["Com_6332_pos","Cortisone","C21_H28_O5",360.19436,5.982,"cpd:C00762","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04960__Aldosterone-regulated_sodium_reabsorption;map05200__Pathways_in_cancer;map05215__Prostate_cancer","HMDB0002802","LMST02030090","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","Full_match","Full_match","No_results",361.20172]
["Com_6334_pos","Eugenol","C10_H12_O2",164.08403,6.012,"cpd:C10453","NA","HMDB0005809","NA","Benzenoids","Phenols","Methoxyphenols","NA","NA","NA","No_results","Full_match","Full_match",165.09131]
["Com_6350_neg","LPE 17:0","C22_H46_N_O7_P",467.30038,9.663,"NA","NA","NA","LMGP02050030","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Monoacylglycerophosphoethanolamines_[GP0205]","No_results","Full_match","Full_match",466.29291]
["Com_6384_neg","Cyclocytidine","C9_H12_Cl_N3_O4",261.05234,3.097,"cpd:C13112","NA","NA","NA","NA","NA","NA","NA","NA","NA","No_results","No_results","Full_match",260.04498]
["Com_640_pos","Creatinine","C4_H7_N3_O",113.0594,1.337,"cpd:C00791","map00330__Arginine_and_proline_metabolism;map01100__Metabolic_pathways","HMDB0000562","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",114.06669]
["Com_6416_neg","Ethylmalonic acid","C5_H8_O4",132.04146,5.172,"NA","NA","HMDB0000622","LMFA01170105","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","Invalid_mass","No_results",131.03415]
["Com_6459_neg","Phenylpyruvic acid","C9_H8_O3",164.04667,5.231,"cpd:C00166","map00360__Phenylalanine_metabolism;map00400__Phenylalanine,_tyrosine_and_tryptophan_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids","HMDB0000205","NA","Benzenoids","Benzene_and_substituted_derivatives","Phenylpyruvic_acid_derivatives","NA","NA","NA","No_results","No_results","Full_match",163.03938]
["Com_6538_neg","6-Keto-prostaglandin f1alpha","C20_H34_O6",370.23545,7.038,"NA","NA","HMDB0002886","LMFA03010001","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","No_results","No_results","Full_match",369.22797]
["Com_6552_pos","4-Hydroxybenzoic acid","C7_H6_O3",138.03196,6.455,"cpd:C00156","map00130__Ubiquinone_and_other_terpenoid-quinone_biosynthesis;map00360__Phenylalanine_metabolism;map00790__Folate_biosynthesis;map01100__Metabolic_pathways","HMDB0000500","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",139.03909]
["Com_6584_pos","Quinoline-4-carboxylic acid","C10_H7_N_O2",173.04815,4.649,"cpd:C06414","NA","HMDB0257047","NA","Organoheterocyclic_compounds","Quinolines_and_derivatives","Quinoline_carboxylic_acids","NA","NA","NA","No_results","No_results","Full_match",174.05542]
["Com_66_neg","Arachidonic acid","C20_H32_O2",304.23998,9.817,"cpd:C00219","map00590__Arachidonic_acid_metabolism;map00591__Linoleic_acid_metabolism;map01040__Biosynthesis_of_unsaturated_fatty_acids;map01100__Metabolic_pathways;map04216__Ferroptosis;map04217__Necroptosis;map04270__Vascular_smooth_muscle_contraction;map04611__Platelet_activation;map04664__Fc_epsilon_RI_signaling_pathway;map04666__Fc_gamma_R-mediated_phagocytosis;map04723__Retrograde_endocannabinoid_signaling;map04726__Serotonergic_synapse;map04730__Long-term_depression;map04750__Inflammatory_mediator_regulation_of_TRP_channels;map04912__GnRH_signaling_pathway;map04913__Ovarian_steroidogenesis;map04921__Oxytocin_signaling_pathway;map04923__Regulation_of_lipolysis_in_adipocytes;map04925__Aldosterone_synthesis_and_secretion","HMDB0001043","LMFA01030001","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","Full_match","Full_match","Full_match",303.23282]
["Com_6697_pos","2-Mercaptobenzothiazole","C7_H5_N_S2",166.98668,6.227,"cpd:C14437","NA","HMDB0030524","NA","Organoheterocyclic_compounds","Benzothiazoles","-","NA","NA","NA","No_results","Full_match","No_results",167.994]
["Com_6717_pos","3,4-Dihydroxyphenylpropionic acid","C9_H10_O4",164.04775,5.664,"cpd:C10447","map00350__Tyrosine_metabolism","HMDB0000423","NA","Phenylpropanoids_and_polyketides","Phenylpropanoic_acids","-","NA","NA","NA","No_results","Invalid_mass","No_match",165.05502]
["Com_6731_neg","Prostaglandin D2","C20_H32_O5",352.22487,7.06,"cpd:C00696","map00590__Arachidonic_acid_metabolism;map01100__Metabolic_pathways;map04080__Neuroactive_ligand-receptor_interaction;map04664__Fc_epsilon_RI_signaling_pathway;map04726__Serotonergic_synapse;map05143__African_trypanosomiasis;map05310__Asthma","HMDB0001403","LMFA03010004","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","Full_match","Partial_match","Full_match",351.21768]
["Com_6760_pos","9,10-Dihome","C18_H34_O4",314.2463,7.311,"NA","NA","HMDB0004704","LMFA02000229","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Octadecanoids_[FA02]","Other_Octadecanoids_[FA0200]","No_results","No_results","Full_match",315.2536]
["Com_6796_pos","Methacycline","C22_H22_N2_O8",442.1386,6.158,"cpd:C07654","NA","HMDB0015066","NA","Phenylpropanoids_and_polyketides","Tetracyclines","-","NA","NA","NA","Full_match","No_results","No_results",443.14575]
["Com_68_neg","3-Indoxyl sulphate","C8_H7_N_O4_S",213.00909,5.342,"NA","NA","HMDB0000682","NA","Organic_acids_and_derivatives","Organic_sulfuric_acids_and_derivatives","Arylsulfates","NA","NA","NA","Full_match","Full_match","Full_match",212.00171]
["Com_6808_pos","Citrinin","C13_H14_O5",232.07184,6.014,"cpd:C16765","NA","HMDB0041857","NA","Organoheterocyclic_compounds","Benzopyrans","-","NA","NA","NA","No_results","Invalid_mass","No_results",233.07893]
["Com_69_neg","Deoxycholic acid","C24_H40_O4",392.29245,7.962,"cpd:C04483","map04976__Bile_secretion","HMDB0000626","LMST04010040","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Bile_acids_and_derivatives_[ST04]","C24_bile_acids,_alcohols,_and_derivatives_[ST0401]","Full_match","Full_match","Full_match",391.28522]
["Com_6943_pos","L-Thyroxine","C15_H11_I4_N_O4",776.68833,6.211,"cpd:C01829","map00350__Tyrosine_metabolism;map01100__Metabolic_pathways;map04080__Neuroactive_ligand-receptor_interaction;map04918__Thyroid_hormone_synthesis;map04919__Thyroid_hormone_signaling_pathway;map04976__Bile_secretion;map05320__Autoimmune_thyroid_disease","HMDB0000248","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",777.69501]
["Com_6997_pos","1,3-Dimethyluracil","C6_H8_N2_O2",140.0589,1.438,"NA","NA","HMDB0002144","NA","Organoheterocyclic_compounds","Diazines","Pyrimidines_and_pyrimidine_derivatives","NA","NA","NA","No_results","No_results","Full_match",141.0661]
["Com_702_pos","L-Pyroglutamic acid","C5_H7_N_O3",129.04306,2.162,"cpd:C01879","map00480__Glutathione_metabolism","HMDB0000267","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",130.05037]
["Com_7035_pos","Oxytetracycline","C22_H24_N2_O9",460.14921,6.153,"cpd:C06624","NA","HMDB0014733","LMPK07000005","Phenylpropanoids_and_polyketides","Tetracyclines","-","Polyketides_[PK]","Linear_tetracyclines_[PK07]","_","No_results","Full_match","No_results",461.15628]
["Com_7054_pos","3b,7b-Dihydroxy-5-androsten-17-one","C19_H28_O3",304.20454,6.578,"NA","NA","HMDB0004624","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","NA","NA","NA","No_results","No_results","Full_match",305.21185]
["Com_708_neg","Pyrogallol","C6_H6_O3",126.0309,4.656,"cpd:C01108","NA","HMDB0013674","NA","Benzenoids","Phenols","Benzenetriols_and_derivatives","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",125.0236]
["Com_7197_pos","4-Acetamidobutyric Acid","C6_H11_N_O3",145.0743,2.225,"NA","NA","HMDB0003681","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",146.0815]
["Com_7200_neg","N-Acetylneuraminic acid","C11_H19_N_O9",309.1061,1.436,"cpd:C00270","map00520__Amino_sugar_and_nucleotide_sugar_metabolism;map01100__Metabolic_pathways","HMDB0000230","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbohydrates_and_carbohydrate_conjugates","NA","NA","NA","No_results","Full_match","Full_match",308.0987]
["Com_727_neg","Dodecanedioic acid","C12_H22_O4",230.1515,6.471,"cpd:C02678","NA","HMDB0000623","LMFA01170009","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","Full_match","Full_match","No_results",229.1442]
["Com_73_pos","L-Phenylalanine","C9_H11_N_O2",165.07939,4.869,"cpd:C00079","map00360__Phenylalanine_metabolism;map00400__Phenylalanine,_tyrosine_and_tryptophan_biosynthesis;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids;map02010__ABC_transporters;map04974__Protein_digestion_and_absorption;map04978__Mineral_absorption","HMDB0000159","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",166.08669]
["Com_7328_pos","1-Methylhistamine","C6_H13_Cl2_N3",197.04922,5.07,"cpd:C05127","map00340__Histidine_metabolism","HMDB0000898","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","No_results","No_results","Full_match",198.05647]
["Com_7329_pos","1-(4-Methoxyphenyl)-2-propanone","C10_H12_O2",164.08403,10.485,"NA","NA","HMDB0032891","NA","Benzenoids","Benzene_and_substituted_derivatives","Phenylpropanes","NA","NA","NA","No_results","No_results","Full_match",165.09135]
["Com_7332_pos","Gly-Tyr","C11_H14_N2_O4",238.09487,4.808,"NA","NA","HMDB0304778","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",239.10242]
["Com_7348_pos","D-3-Phenyllactic acid","C9_H10_O3",166.0633,6.178,"NA","NA","HMDB0000748","NA","Phenylpropanoids_and_polyketides","Phenylpropanoic_acids","-","NA","NA","NA","No_results","No_results","Full_match",167.07054]
["Com_7388_neg","Thromboxane B1","C20_H36_O6",354.24058,7.434,"NA","NA","NA","LMFA03030008","NA","NA","NA","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Thromboxanes_[FA0303]","Invalid_mass","No_results","No_match",353.23331]
["Com_739_pos","4-Methylaminoantipyrine","C12_H15_N3_O",217.12204,5.021,"NA","NA","HMDB0013839","NA","Organoheterocyclic_compounds","Azoles","Pyrazoles","NA","NA","NA","Full_match","Full_match","No_results",218.1293]
["Com_74_neg","LPC 20:4","C28_H50_N_O7_P",589.33766,8.975,"NA","NA","NA","LMGP01050140","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",588.33051]
["Com_7449_neg","Kynurenine","C10_H12_N2_O3",208.0842,4.68,"cpd:C01718","NA","HMDB0000684","NA","Organic_oxygen_compounds","Organooxygen_compounds","Carbonyl_compounds","NA","NA","NA","No_results","Full_match","Full_match",207.0771]
["Com_759_pos","Oleoyl ethanolamide","C20_H39_N_O2",325.29856,9.687,"NA","NA","HMDB0002088","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Amines","NA","NA","NA","Full_match","Full_match","No_results",689.56042]
["Com_7699_pos","Progesterone","C21_H30_O2",314.22553,6.592,"cpd:C00410","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04114__Oocyte_meiosis;map04913__Ovarian_steroidogenesis;map04914__Progesterone-mediated_oocyte_maturation;map04917__Prolactin_signaling_pathway;map04925__Aldosterone_synthesis_and_secretion;map04927__Cortisol_synthesis_and_secretion;map04934__Cushing's_syndrome;map05200__Pathways_in_cancer;map05215__Prostate_cancer;map05224__Breast_cancer","HMDB0001830","LMST02030159","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Pregnane_steroids","Sterols_[ST]","Steroids_[ST02]","C21_steroids_(gluco/mineralocorticoids,_progestogins)_and_derivatives_[ST0203]","No_results","Full_match","Full_match",315.23285]
["Com_7735_pos","13,14-dihydro-15-keto-PGD2","C20_H32_O5",352.2233,6.804,"NA","NA","HMDB0060042","LMFA03010022","Lipids_and_lipid-like_molecules","Fatty_Acyls","Eicosanoids","Fatty_Acyls_[FA]","Eicosanoids_[FA03]","Prostaglandins_[FA0301]","No_results","No_results","Full_match",353.23077]
["Com_7775_pos","Leucylproline","C11_H20_N2_O3",228.14756,5.132,"NA","NA","HMDB0011175","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",229.15468]
["Com_785_neg","cis-Aconitic acid","C6_H6_O6",174.01585,2.305,"cpd:C00417","map00020__Citrate_cycle_(TCA_cycle);map00630__Glyoxylate_and_dicarboxylate_metabolism;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism","HMDB0000072","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Tricarboxylic_acids_and_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",173.00861]
["Com_794_pos","PC (17:0/17:0)","C42_H84_N_O8_P",761.5934,10.955,"NA","NA","NA","LMGP01010707","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",762.6008]
["Com_7961_pos","Kynurenic acid","C10_H7_N_O3",189.0431,5.419,"cpd:C01717","map00380__Tryptophan_metabolism;map01100__Metabolic_pathways","HMDB0000715","NA","Organoheterocyclic_compounds","Quinolines_and_derivatives","Quinoline_carboxylic_acids","NA","NA","NA","No_results","Full_match","Full_match",190.0503]
["Com_8116_pos","PE (18:0/18:1)","C41_H80_N_O8_P",745.556,11.663,"NA","NA","NA","LMGP02010301","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphoethanolamines_[GP02]","Diacylglycerophosphoethanolamines_[GP0201]","No_results","Invalid_mass","No_results",746.56299]
["Com_8123_neg","N-Acetyl-L-methionine","C7_H13_N_O3_S",191.06112,5.316,"cpd:C02712","NA","HMDB0011745","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",190.05377]
["Com_8145_neg","2,3,4-Trihydroxybenzoic acid","C7_H6_O5",170.0209,5.355,"NA","NA","HMDB0059964","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",169.0136]
["Com_8160_pos","Homogentisic Acid","C8_H8_O4",168.0426,6.39,"cpd:C00544","map00130__Ubiquinone_and_other_terpenoid-quinone_biosynthesis;map00350__Tyrosine_metabolism;map01100__Metabolic_pathways","HMDB0000130","NA","Benzenoids","Benzene_and_substituted_derivatives","Phenylacetic_acids","NA","NA","NA","No_results","No_results","Full_match",169.04988]
["Com_8169_neg","L-Ascorbate","C6_H8_O6",176.03134,1.672,"cpd:C00072","map00053__Ascorbate_and_aldarate_metabolism;map00480__Glutathione_metabolism;map01100__Metabolic_pathways;map04066__HIF-1_signaling_pathway;map04977__Vitamin_digestion_and_absorption","HMDB0000044","NA","Organoheterocyclic_compounds","Dihydrofurans","Furanones","NA","NA","NA","No_results","No_results","Full_match",175.0239]
["Com_817_neg","Asp-glu","C9_H14_N2_O7",262.07974,1.432,"NA","NA","HMDB0028752","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",261.07251]
["Com_8233_pos","5-oxoproline","C5_H7_N_O3",129.04306,3.801,"NA","NA","HMDB0000267","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",130.05034]
["Com_8262_pos","Estrone","C18_H22_O2",292.1403,5.891,"cpd:C00468","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map04913__Ovarian_steroidogenesis;map04917__Prolactin_signaling_pathway","HMDB0000145","LMST02010004","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Estrane_steroids","Sterols_[ST]","Steroids_[ST02]","C18_steroids_(estrogens)_and_derivatives_[ST0201]","Invalid_mass","No_results","No_results",293.1477]
["Com_8267_pos","gamma-Glutamyltyrosine","C14_H18_N2_O6",155.05858,4.949,"NA","NA","HMDB0011741","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Invalid_mass","No_results",156.06654]
["Com_8283_neg","Caffeic acid","C9_H8_O4",180.04164,5.017,"cpd:C01197","map01100__Metabolic_pathways","HMDB0001964","NA","Phenylpropanoids_and_polyketides","Cinnamic_acids_and_derivatives","Hydroxycinnamic_acids_and_derivatives","NA","NA","NA","No_results","Full_match","No_results",179.03438]
["Com_835_pos","Cefdinir","C14_H13_N5_O5_S2",395.03679,5.226,"cpd:C08110","NA","HMDB0014675","NA","Organoheterocyclic_compounds","Lactams","Beta_lactams","NA","NA","NA","Full_match","Full_match","No_results",396.04407]
["Com_8399_neg","Cystine","C6_H12_N2_O4_S2",240.0235,1.316,"cpd:C01420","NA","HMDB0250712","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",239.0162]
["Com_8402_neg","Dl-Lanthionine","C6_H12_N2_O4_S",208.05112,5.617,"NA","NA","HMDB0251521","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",207.0439]
["Com_8427_neg","UDP","C9_H14_N2_O12_P2",404.00233,4.858,"cpd:C00015","map00240__Pyrimidine_metabolism;map01100__Metabolic_pathways;map04080__Neuroactive_ligand-receptor_interaction","HMDB0000295","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleotides","Pyrimidine_ribonucleotides","NA","NA","NA","No_results","No_results","Full_match",402.99506]
["Com_8432_pos","Gatifloxacin","C19_H22_F_N3_O4",375.1601,5.171,"cpd:C07661","NA","HMDB0015178","NA","Organoheterocyclic_compounds","Quinolines_and_derivatives","Quinoline_carboxylic_acids","NA","NA","NA","Full_match","Partial_match","No_results",376.1673]
["Com_8433_pos","(+)-alpha-Lipoic acid","C8_H14_O2_S2",206.04379,1.217,"NA","NA","HMDB0001451","NA","Organoheterocyclic_compounds","Dithiolanes","Lipoic_acids_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",207.05115]
["Com_8450_pos","Etiocholanolone","C19_H30_O2",272.21444,6.705,"cpd:C04373","map00140__Steroid_hormone_biosynthesis","HMDB0000490","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","NA","NA","NA","No_results","Invalid_mass","No_results",273.22165]
["Com_855_pos","Prolylleucine","C11_H20_N2_O3",228.14776,1.484,"NA","NA","HMDB0253028","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Partial_match","Full_match",229.15512]
["Com_8553_neg","Orotidine 5'-monophosphate","C10_H13_N2_O11_P",368.03306,0.547,"NA","NA","HMDB0000218","NA","Nucleosides,_nucleotides,_and_analogues","Pyrimidine_nucleotides","Pyrimidine_ribonucleotides","NA","NA","NA","No_results","Invalid_mass","No_results",367.02551]
["Com_8569_neg","LPA 18:0","C21_H43_O7_P",438.2741,10.325,"NA","NA","NA","LMGP10050043","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphates_[GP10]","Monoacylglycerophosphates_[GP1005]","No_results","Full_match","Full_match",437.2666]
["Com_860_neg","4-Methoxycinnamic Acid","C10_H10_O3",178.06242,6.804,"NA","NA","HMDB0002040","NA","Phenylpropanoids_and_polyketides","Cinnamic_acids_and_derivatives","Cinnamic_acids","NA","NA","NA","No_results","No_results","Full_match",177.05515]
["Com_8622_neg","gamma-Glutamylmethionine","C10_H18_N2_O5_S",278.0935,4.851,"NA","NA","HMDB0034367","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","No_results",277.086]
["Com_8745_neg","Torasemide","C16_H20_N4_O3_S",348.1253,5.78,"NA","NA","HMDB0014359","NA","Organoheterocyclic_compounds","Pyridines_and_derivatives","Pyridinesulfonamides","NA","NA","NA","No_results","Full_match","No_results",347.118]
["Com_8762_neg","2-(3,4-dimethoxyphenyl)ethanamine","C10_H15_N_O2",181.10974,6.437,"NA","NA","HMDB0041806","NA","Benzenoids","Benzene_and_substituted_derivatives","Methoxybenzenes","NA","NA","NA","No_results","No_results","Full_match",180.10248]
["Com_88_neg","Stearic acid","C18_H36_O2",284.27128,11.099,"cpd:C01530","map00061__Fatty_acid_biosynthesis;map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0000827","LMFA01010018","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Straight_chain_fatty_acids_[FA0101]","Full_match","No_results","Full_match",283.26392]
["Com_882_pos","Palmitoylcarnitine","C23_H45_N_O4",399.33543,7.209,"NA","NA","HMDB0000222","LMFA07070004","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acid_esters","Fatty_Acyls_[FA]","Fatty_esters_[FA07]","Fatty_acyl_carnitines_[FA0707]","Full_match","Full_match","Full_match",400.34277]
["Com_8856_neg","Hydrocortisone acetate","C23_H32_O6",404.21874,7.013,"cpd:C02821","NA","HMDB0000063","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Hydroxysteroids","NA","NA","NA","No_results","No_results","Full_match",403.21185]
["Com_8905_neg","LPC 22:1","C30_H60_N_O7_P",623.41642,11.357,"NA","NA","NA","LMGP01050141","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",622.40918]
["Com_8949_pos","L-Cystine","C6_H12_N2_O4_S2",240.0244,1.294,"cpd:C00491","map00270__Cysteine_and_methionine_metabolism;map02010__ABC_transporters;map04216__Ferroptosis;map04974__Protein_digestion_and_absorption","HMDB0000192","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",241.0317]
["Com_895_neg","4-Methylcatechol","C7_H8_O2",124.05161,5.628,"cpd:C06730","map01100__Metabolic_pathways","HMDB0000873","NA","Benzenoids","Phenols","Benzenediols","NA","NA","NA","No_results","Invalid_mass","No_results",123.04436]
["Com_896_neg","Eicosapentaenoic acid","C20_H30_O2",302.22429,9.333,"cpd:C06428","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0001999","NA","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","NA","NA","NA","No_results","Full_match","Full_match",301.21701]
["Com_9028_pos","Testosterone","C19_H28_O2",288.20942,6.748,"cpd:C00535","map00140__Steroid_hormone_biosynthesis;map01100__Metabolic_pathways;map01522__Endocrine_resistance;map04913__Ovarian_steroidogenesis;map05200__Pathways_in_cancer;map05215__Prostate_cancer","HMDB0000234","LMST02020002","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Androstane_steroids","Sterols_[ST]","Steroids_[ST02]","C19_steroids_(androgens)_and_derivatives_[ST0202]","No_results","Full_match","Full_match",289.2168]
["Com_905_neg","gamma-Glutamylleucine","C11_H20_N2_O5",260.137,5.362,"NA","NA","HMDB0011171","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",259.1297]
["Com_9095_pos","1-Methylguanine","C6_H7_N5_O",165.0656,1.879,"NA","NA","HMDB0003282","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","No_results","No_results","Full_match",166.0729]
["Com_91_pos","Leucine","C6_H13_N_O2",131.0951,3.071,"cpd:C16439","NA","HMDB0000687","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Not_the_top_hit","Full_match",132.10239]
["Com_910_neg","10-Undecenoic acid","C11_H20_O2",184.1458,6.627,"NA","NA","HMDB0033724","LMFA01030036","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","No_results","No_results","Full_match",183.1386]
["Com_9150_neg","N-Acetyl-D-tryptophan","C13_H14_N2_O3",246.1,5.417,"cpd:C03137","NA","HMDB0255052","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","No_results","Full_match",245.093]
["Com_917_pos","Ureidoisobutyric Acid","C5_H10_N2_O3",146.0696,5.403,"NA","NA","HMDB0002031","NA","Organic_acids_and_derivatives","Organic_carbonic_acids_and_derivatives","Ureas","NA","NA","NA","No_results","No_results","Full_match",147.0768]
["Com_9186_pos","2-Methoxybenzaldehyde","C8_H8_O2",154.06096,1.223,"NA","NA","HMDB0033766","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoyl_derivatives","NA","NA","NA","Invalid_mass","Invalid_mass","No_results",155.06831]
["Com_9339_pos","3,4-Dimethylbenzoic acid","C9_H10_O2",150.06838,5.773,"NA","NA","HMDB0002237","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Full_match","Full_match",151.07565]
["Com_938_neg","7-Ketolithocholic acid","C24_H38_O4",390.27676,8.945,"NA","NA","HMDB0000467","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","NA","NA","NA","No_results","No_results","Full_match",389.26944]
["Com_94_pos","DL-Carnitine","C7_H15_N_O3",161.10562,1.309,"NA","NA","HMDB0000062","NA","Organic_nitrogen_compounds","Organonitrogen_compounds","Quaternary_ammonium_salts","NA","NA","NA","Full_match","Full_match","Full_match",162.11293]
["Com_944_pos","DL-Arginine","C6_H14_N4_O2",174.11221,1.283,"NA","NA","HMDB0251511","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","Full_match","Full_match","Full_match",175.1194]
["Com_9454_neg","3-Indoleacrylic acid","C11_H9_N_O2",187.0629,5.873,"NA","NA","HMDB0000734","NA","Organoheterocyclic_compounds","Indoles_and_derivatives","Indoles","NA","NA","NA","No_results","No_results","Full_match",186.0557]
["Com_950_neg","2,4-Dihydroxybenzoic acid","C7_H6_O4",154.02585,5.63,"NA","NA","HMDB0029666","NA","Benzenoids","Benzene_and_substituted_derivatives","Benzoic_acids_and_derivatives","NA","NA","NA","No_results","Full_match","Full_match",153.01862]
["Com_9510_pos","19-Nortestosterone","C18_H26_O2",274.1937,6.175,"NA","NA","HMDB0002725","LMST02010044","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Estrane_steroids","Sterols_[ST]","Steroids_[ST02]","C18_steroids_(estrogens)_and_derivatives_[ST0201]","No_results","No_results","Full_match",275.201]
["Com_964_neg","Nervonic acid","C24_H46_O2",366.34936,10.53,"cpd:C08323","map01040__Biosynthesis_of_unsaturated_fatty_acids","HMDB0002368","LMFA01030092","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Unsaturated_fatty_acids_[FA0103]","No_results","No_results","Full_match",365.34225]
["Com_9645_pos","Cholecalciferol","C27_H44_O",384.3398,8.492,"cpd:C05443","map00100__Steroid_biosynthesis;map01100__Metabolic_pathways;map04977__Vitamin_digestion_and_absorption;map05323__Rheumatoid_arthritis","HMDB0000876","NA","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Vitamin_D_and_derivatives","NA","NA","NA","No_results","Full_match","No_results",385.3468]
["Com_972_pos","Xanthine","C5_H4_N4_O2",152.03387,2.135,"cpd:C00385","map00230__Purine_metabolism;map00232__Caffeine_metabolism;map01100__Metabolic_pathways","HMDB0000292","NA","Organoheterocyclic_compounds","Imidazopyrimidines","Purines_and_purine_derivatives","NA","NA","NA","Full_match","Full_match","Full_match",153.04108]
["Com_974_neg","Traumatic acid","C12_H20_O4",228.1358,6.342,"cpd:C16308","map00592__alpha-Linolenic_acid_metabolism","HMDB0000933","LMFA01170002","Lipids_and_lipid-like_molecules","Fatty_Acyls","Fatty_acids_and_conjugates","Fatty_Acyls_[FA]","Fatty_Acids_and_Conjugates_[FA01]","Dicarboxylic_acids_[FA0117]","No_results","No_results","Full_match",227.1284]
["Com_9885_pos","4-Hydroxyretinoic Acid","C20_H28_O3",316.20493,6.055,"NA","NA","HMDB0006254","NA","Lipids_and_lipid-like_molecules","Prenol_lipids","Retinoids","NA","NA","NA","No_results","No_results","Full_match",317.21173]
["Com_989_neg","Taurocholic acid","C26_H45_N_O7_S",515.29127,8.176,"cpd:C05122","map00120__Primary_bile_acid_biosynthesis;map00430__Taurine_and_hypotaurine_metabolism;map01100__Metabolic_pathways;map04976__Bile_secretion;map04979__Cholesterol_metabolism","HMDB0000036","LMST05040001","Lipids_and_lipid-like_molecules","Steroids_and_steroid_derivatives","Bile_acids,_alcohols_and_derivatives","Sterols_[ST]","Steroid_conjugates_[ST05]","Taurine_conjugates_[ST0504]","No_results","No_results","Full_match",514.284]
["Com_9919_neg","LPC 22:5","C30_H52_N_O7_P",615.3533,9.009,"NA","NA","NA","LMGP01050143","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Monoacylglycerophosphocholines_[GP0105]","No_results","Invalid_mass","No_results",614.346]
["Com_9921_pos","PC (18:2/18:2)","C44_H80_N_O8_P",781.5634,5.667,"NA","NA","NA","LMGP01010937","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",782.57068]
["Com_9953_pos","L-Lysine","C6_H14_N2_O2",146.10594,1.288,"cpd:C00047","map00310__Lysine_degradation;map00780__Biotin_metabolism;map00970__Aminoacyl-tRNA_biosynthesis;map01100__Metabolic_pathways;map01210__2-Oxocarboxylic_acid_metabolism;map01230__Biosynthesis_of_amino_acids;map02010__ABC_transporters;map04974__Protein_digestion_and_absorption","HMDB0000182","NA","Organic_acids_and_derivatives","Carboxylic_acids_and_derivatives","Amino_acids,_peptides,_and_analogues","NA","NA","NA","No_results","Full_match","Full_match",147.11322]
["Com_9982_pos","PC (15:0/16:0)","C39_H78_N_O8_P",719.54668,9.529,"NA","NA","NA","LMGP01010532","NA","NA","NA","Glycerophospholipids_[GP]","Glycerophosphocholines_[GP01]","Diacylglycerophosphocholines_[GP0101]","No_results","Full_match","No_results",720.55414]